lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: ORNFGJQVFPEQTQ-SKCDSABHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity was determined against human thrombin
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 495.65, ALogP 2.55, HBA 6, HBD 4, PSA 130.55, QED 0.21
Compound (SMILES): CCCCN(CC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: XOKJLPGPMYIOAH-OUIFVKKZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 482.58, ALogP 3.91, HBA 6, HBD 1, PSA 88.54, QED 0.55
Compound (SMILES): CC(C)Oc1cccc(-n2c(NNC(=O)Nc3cccc(C(=O)O)c3)nc3ccccc3c2=O)c1
InChIKey: DNBMHPLTVYEDEA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 473.49, ALogP 4.02, HBA 7, HBD 4, PSA 134.58, QED 0.3
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(C)CC(C)C)cc1
InChIKey: DNLZLJDBUZCWIJ-KSNOWIBYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 468.55, ALogP 3.38, HBA 6, HBD 1, PSA 88.54, QED 0.64
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O
InChIKey: CXQWRCVTCMQVQX-LSDHHAIUSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O
InChIKey: CXQWRCVTCMQVQX-GJZGRUSLSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: NEZONWMXZKDMKF-SNVBAGLBSA-N
Target: Tyrosine-protein phosphatase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P25044
Assay: Inhibitory activity against Saccharomyces cerevisiae Tyrosine phosphatase 1
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 288.3, ALogP 2.12, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2Cl)c1
InChIKey: OJTIVJDODJMKGV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 512.35, ALogP 5.02, HBA 7, HBD 3, PSA 114.35, QED 0.25
Compound (SMILES): N=C(N)c1ccc(N2CCN(c3ccc(C(=N)N)cc3)CC2)cc1
InChIKey: GFDIGDWACCJVOI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Cbz-Gly-Gly-Arg-AMC as substrate after 20 mins by fluorimetric analysis
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 322.42, ALogP 1.58, HBA 4, HBD 4, PSA 106.22, QED 0.51
Compound (SMILES): O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.[Li+]
InChIKey: JMRXTGCDVQLAFM-JSYANWSFSA-M
Target: PER-2 beta-lactamase (SINGLE PROTEIN), Citrobacter freundii
UniProt: A2RP81
Assay: Inhibition of Citrobacter freundii PER2 beta lactamase
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 199.16, ALogP -1.1, HBA 4, HBD 2, PSA 87.07, QED 0.55
Compound (SMILES): COc1cccc(N(CC(=O)N(C)c2ccccc2)C(=O)CNC(=O)Nc2cccc(C(=O)O)c2)c1
InChIKey: FMSBMHIVXPONQB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 490.52, ALogP 3.21, HBA 5, HBD 3, PSA 128.28, QED 0.42
Compound (SMILES): COCCOCCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: PUULHSKEAHPNQB-AJSBUHFISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 443.5, ALogP 2.93, HBA 7, HBD 1, PSA 86.69, QED 0.56
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CCOCC(C)C)cc1
InChIKey: KJEOOPRHGXHHML-NKKJXINNSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 441.52, ALogP 3.94, HBA 6, HBD 1, PSA 77.46, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: AEMFNILZOJDQLW-QAGGRKNESA-N
Target: Corticosteroid-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P08185
Assay: Binding affinity to human CBG receptor (corticosteroid-binding globulins)
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 286.42, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(N(C)C)c2)c1
InChIKey: KLDDFUIEMDGJMM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 486.53, ALogP 3.78, HBA 8, HBD 3, PSA 117.59, QED 0.27
Compound (SMILES): CN(C)c1cccc(-n2c(NNC(=O)Nc3cccc(C#N)c3)nc3ccccc3c2=O)c1
InChIKey: AJMRNBSGTOOMHD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 439.48, ALogP 3.47, HBA 7, HBD 3, PSA 115.08, QED 0.41
Compound (SMILES): CCOc1cccc(-n2c(NNC(=O)Nc3cccc(C#N)c3)nc3ccccc3c2=O)c1
InChIKey: XVYROSALFKAUEA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 440.46, ALogP 3.8, HBA 7, HBD 3, PSA 121.07, QED 0.39
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: HVXBOLULGPECHP-WAYWQWQTSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization (ITP)
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 316.35, ALogP 3.6, HBA 5, HBD 1, PSA 57.15, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)cc1
InChIKey: QWQYQIQCCCWEPJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 501.54, ALogP 4.5, HBA 8, HBD 3, PSA 123.58, QED 0.24
Compound (SMILES): COc1ccccc1NC(=O)NNc1nc2ccccc2c(=O)n1-c1cccc(OC(C)C)c1
InChIKey: WLCXEIALXDMICW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 459.51, ALogP 4.33, HBA 7, HBD 3, PSA 106.51, QED 0.36
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)c1
InChIKey: SGRNLJGJKBNCQI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 501.54, ALogP 4.5, HBA 8, HBD 3, PSA 123.58, QED 0.24
Compound (SMILES): CC(C)Oc1cccc(-n2c(NNC(=O)Nc3cccc(C#N)c3)nc3ccccc3c2=O)c1
InChIKey: LLIKHGFZIXHZIO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 454.49, ALogP 4.19, HBA 7, HBD 3, PSA 121.07, QED 0.38
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(C)Cc2ccccc2)cc1
InChIKey: QPPFTTIHCGSDAS-MXSCXNJPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 502.57, ALogP 3.92, HBA 6, HBD 1, PSA 88.54, QED 0.5
Compound (SMILES): CC(C)Oc1cccc(-n2c(NNC(=O)Nc3ccccc3)nc3ccccc3c2=O)c1
InChIKey: VYWMUHMYUXGNMQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 429.48, ALogP 4.32, HBA 6, HBD 3, PSA 97.28, QED 0.4
Compound (SMILES): CC(C)Oc1cccc(-n2c(NNC(=O)Nc3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)c1
InChIKey: KJDRECLCFOSTBP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 474.48, ALogP 4.23, HBA 8, HBD 3, PSA 140.42, QED 0.27
Compound (SMILES): CC(C)Oc1cccc(-n2c(NNC(=O)Nc3ccc(Br)cc3)nc3ccccc3c2=O)c1
InChIKey: OKAVXQGBFLKFKE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 508.38, ALogP 5.08, HBA 6, HBD 3, PSA 97.28, QED 0.32
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccnc2)c1
InChIKey: RGJDUAIOTPODAF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.45, ALogP 3.11, HBA 8, HBD 3, PSA 127.24, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: KDFQABSFVYLGPM-QFIPXVFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125 I] CCK-8 from Cholecystokinin type B receptor of guinea pig cerebral cortex
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 398.47, ALogP 3.96, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)cc1
InChIKey: RMJOWLABNUVXLP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 15490 nM (pChEMBL 4.809999942779541)
Descriptors: MW 459.51, ALogP 4.33, HBA 7, HBD 3, PSA 106.51, QED 0.36
Compound (SMILES): COc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)c1
InChIKey: QWUOJZKXQRFGRI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 459.51, ALogP 4.33, HBA 7, HBD 3, PSA 106.51, QED 0.36
Compound (SMILES): CC(C)Oc1cccc(-n2c(NNC(=O)NC3CCCCC3)nc3ccccc3c2=O)c1
InChIKey: RVCBDQGLGFTAPC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 435.53, ALogP 4.13, HBA 6, HBD 3, PSA 97.28, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2Cl)c1
InChIKey: PDHMYNMLZUBRGQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 454.32, ALogP 5.15, HBA 5, HBD 3, PSA 88.05, QED 0.37
Compound (SMILES): CC(C)Oc1cccc(-n2c(NNC(=O)Nc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1
InChIKey: YSHIQYAWEJWSGK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 497.48, ALogP 5.34, HBA 6, HBD 3, PSA 97.28, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccnc2)c1
InChIKey: MRCKDNXAKWMRQU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.42, ALogP 3.24, HBA 6, HBD 3, PSA 100.94, QED 0.47
Compound (SMILES): Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(N(C)C)c2)c1
InChIKey: JFKPZASAGAUWSC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 428.5, ALogP 3.91, HBA 6, HBD 3, PSA 91.29, QED 0.42
Compound (SMILES): CN(C)C=O
InChIKey: ZMXDDKWLCZADIW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 73.1, ALogP -0.3, HBA 1, HBD 0, PSA 20.31, QED 0.39
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccccc1
InChIKey: FCSHMCFRCYZTRQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 228.32, ALogP 3.5, HBA 1, HBD 2, PSA 24.06, QED 0.77
Compound (SMILES): Oc1ccc(/N=C(\S)Nc2ccc(O)cc2)cc1
InChIKey: OXQMYTLVQRRPJB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 260.32, ALogP 3.13, HBA 3, HBD 4, PSA 64.85, QED 0.29
Compound (SMILES): Nc1cccc(O)c1
InChIKey: CWLKGDAVCFYWJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 109.13, ALogP 0.97, HBA 2, HBD 2, PSA 46.25, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(O)cc1
InChIKey: BNIXCWKOADUVSB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 228.25, ALogP 3.04, HBA 2, HBD 3, PSA 61.36, QED 0.69
Compound (SMILES): COc1cccc(N(CC(=O)N(C)c2ccccc2)C(=O)CNC(=O)Nc2cccc(C)c2)c1
InChIKey: IKCMNOLFQSPMGM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.53, ALogP 3.82, HBA 4, HBD 2, PSA 90.98, QED 0.53
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CCCCC(C)=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: KMZHXHLUWQMSHF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Affinity for Adenosine A1 receptor using [125I]APNEA in calf brain.
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 554.65, ALogP 2.13, HBA 9, HBD 3, PSA 157.18, QED 0.23
Compound (SMILES): CNC(=O)ON(C(C)=O)C(=O)NC
InChIKey: JURAJLFHWXNPHG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: MERS_3CL Pro protease inhibition IC50  by FRET kind of response from peptide substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 189.17, ALogP -0.55, HBA 4, HBD 2, PSA 87.74, QED 0.5
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CCCCCCC(=O)ON4C(=O)CCC4=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: WLCXTJZFBVFWHJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Affinity for Adenosine A1 receptor using [N6-[(3-[125I]-iodo-4-aminophenyl)ethyl]adenosine in calf brain
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 681.75, ALogP 1.93, HBA 12, HBD 3, PSA 203.79, QED 0.12
Compound (SMILES): N=C(N)NCCCCC(=O)NNC(=O)NC(CC(=O)O)c1ccccc1
InChIKey: BLJRESKVKZWVMU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 364.41, ALogP 0.19, HBA 4, HBD 7, PSA 169.43, QED 0.14
Compound (SMILES): O=C(O)c1ccc(N/C(S)=N/c2ccccc2)cc1
InChIKey: YZKFAIKNFGGKER-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 272.33, ALogP 3.41, HBA 2, HBD 3, PSA 61.69, QED 0.46
Compound (SMILES): CC[N+](CC)(CC)CC
InChIKey: CBXCPBUEXACCNR-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 130.25, ALogP 1.88, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): Oc1ccc(C2=Cc3cc(O)ccc3C23Cc2ccc(OCCN4CCCCC4)cc2C3)cc1
InChIKey: DJJCBDOVULVMNS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for Human Estrogen receptor-alpha
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 453.58, ALogP 5.55, HBA 4, HBD 2, PSA 52.93, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)c1
InChIKey: PZSORPIBHAIPTA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 443.51, ALogP 4.63, HBA 6, HBD 3, PSA 97.28, QED 0.38
Compound (SMILES): Oc1ccc(N/C(S)=N/c2ccccc2)cc1
InChIKey: PWLPSXPCUHUSAT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 244.32, ALogP 3.42, HBA 2, HBD 3, PSA 44.62, QED 0.33
Compound (SMILES): CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: ZBMZVLHSJCTVON-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: DRUGMATRIX: Adrenergic beta1 radioligand binding (ligand: [125I] Cyanopindolol)
Measurement: IC50 = 1443.4 nM (pChEMBL 5.840000152587891)
Descriptors: MW 272.37, ALogP 1.09, HBA 4, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
InChIKey: NFHRQQKPEBFUJK-HSZRJFAPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Antagonistic activity against cholecystokinin type A receptor
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 408.46, ALogP 3.74, HBA 3, HBD 2, PSA 77.56, QED 0.54
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: IEKOTSCYBBDIJC-LJQANCHMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]L-364718 binding to cholecystokinin type A receptor in rat pancreas membranes
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 459.41, ALogP 5.17, HBA 3, HBD 2, PSA 86.71, QED 0.38
Compound (SMILES): CCOc1cccc(-n2c(NNC(=O)Nc3cccc(C)c3)nc3ccccc3c2=O)c1
InChIKey: QMBZYMRBSZEZSO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 2568 nM (pChEMBL 5.590000152587891)
Descriptors: MW 429.48, ALogP 4.24, HBA 6, HBD 3, PSA 97.28, QED 0.4
Compound (SMILES): CC(=O)Nc1cccc(O)c1
InChIKey: QLNWXBAGRTUKKI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Sus scrofa
UniProt: P00336
Assay: Inhibition of porcine heart LDH using pyruvate as substrate and NADH as cofactor measured after 2 hrs by stopped-flow spectrometric method
Measurement: EC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 151.16, ALogP 1.35, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): CC(C)Oc1cccc(-n2c(NNC(=O)c3ccc(Br)cc3)nc3ccccc3c2=O)c1
InChIKey: BHFICGAYZYPXKD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 493.36, ALogP 4.69, HBA 6, HBD 2, PSA 85.25, QED 0.38
Compound (SMILES): COc1ccc(CCCN2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: WRTXEGOLODUQIE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: In vitro inhibition of human T-cells voltage-gated potassium channel subunit Kv1.3
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.6, ALogP 6.15, HBA 3, HBD 0, PSA 21.7, QED 0.39
Compound (SMILES): Nc1ccc(N/C(S)=N/c2ccccc2)cc1
InChIKey: BPFUTHPEILBSRX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 243.34, ALogP 3.3, HBA 2, HBD 3, PSA 50.41, QED 0.33
Compound (SMILES): O=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIKey: OTRLSMNUUKTGCC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 474.56, ALogP 3.78, HBA 5, HBD 4, PSA 120.42, QED 0.28
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1
InChIKey: KYRVNWMVYQXFEU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 301.33, ALogP 3.03, HBA 5, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): Cl.O=C([C@H]1CCCN1)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: OGZVWBKIFDNFSW-FVXGQCTOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Effect on the activity of membrane alanyl aminopeptidase (MAAP) is evaluated at at a concentration of 1 mM.
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 400.42, ALogP 4.04, HBA 5, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)c4ccc(CBr)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: MFMZGNCIFQTXIZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Affinity for Adenosine A1 receptor using [125I]APNEA in calf brain.
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 625.52, ALogP 3.19, HBA 8, HBD 3, PSA 140.11, QED 0.15
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: ZNNLBTZKUZBEKO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.01, ALogP 3.64, HBA 5, HBD 3, PSA 113.6, QED 0.52
Compound (SMILES): CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1
InChIKey: WPSYTTKBGAZSCX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against IKr potassium channel
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 338.99, ALogP 6.49, HBA 0, HBD 0, PSA 0, QED 0.28
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: YQIZMAFWDNCDLY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 481.38, ALogP 4.08, HBA 5, HBD 4, PSA 120.42, QED 0.28
Compound (SMILES): CC(=O)Nc1cccc(OP(=O)(Oc2cccc(NC(C)=O)c2)C2CCCN2C(=O)C2CCCN2)c1.Cl
InChIKey: IIDNLDQRSMVSAG-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Effect on the activity of prolyl endopeptidase (PEP) was evaluated at the IC50 concentration for DPP IV and
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 514.52, ALogP 3.95, HBA 7, HBD 3, PSA 126.07, QED 0.46
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NNC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: VNWMBEFZMNRHEI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 482.37, ALogP 3.83, HBA 5, HBD 5, PSA 132.45, QED 0.26
Compound (SMILES): Oc1cccc(N/C(S)=N/c2ccccc2)c1
InChIKey: BTFREYNHBKXMCJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.32, ALogP 3.42, HBA 2, HBD 3, PSA 44.62, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(N)c2)c1
InChIKey: VUTDEGWVHOPSSJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from rat pancreas using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 400.44, ALogP 3.42, HBA 6, HBD 4, PSA 114.07, QED 0.31
Compound (SMILES): Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1
InChIKey: DPRPMOCPAJEXJM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 482.46, ALogP 2.93, HBA 6, HBD 4, PSA 129.65, QED 0.34
Compound (SMILES): CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1
InChIKey: PBBGSZCBWVPOOL-HDICACEKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 270.37, ALogP 4.79, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
InChIKey: IXTMWRCNAAVVAI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells by SPA
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 441.58, ALogP 1.98, HBA 6, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): CC(C)CN[C@@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: JFLUCCKXAYBETQ-SECBINFHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was evaluated for the affinity towards Human Carbonic anhydrase II (HCA II)
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 338.48, ALogP 0.86, HBA 6, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): CC(C)CN[C@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: JFLUCCKXAYBETQ-VIFPVBQESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 338.48, ALogP 0.86, HBA 6, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): c1ccc(C2(N3CCCCC3)CCCCC2)cc1
InChIKey: JTJMJGYZQZDUJJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human recombinant NR1/NR2B receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 243.39, ALogP 4.33, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): c1ccc(CCCN2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: YIBSWHXDLQTAHE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat brain striatal membrane by [3H]citalopram displacement.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 399.58, ALogP 6.14, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): O=C(O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1cccc([N+](=O)[O-])c1
InChIKey: LXRNNOYGXXYOIM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 429.43, ALogP 1.63, HBA 7, HBD 4, PSA 163.56, QED 0.22
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(=O)O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: PACDIVMUVSJXND-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 488.59, ALogP 4.44, HBA 5, HBD 4, PSA 120.42, QED 0.22
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN=C(S)Nc4ccc(N=C=S)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: VPDIZCBBZYUENG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Affinity for Adenosine A1 receptor using [3H]-N6 -(phenylisopropyl)-adenosine (R)-[3H]-PIA in rat brain
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 620.76, ALogP 4, HBA 10, HBD 4, PSA 147.76, QED 0.06
Compound (SMILES): Cc1ccnc(NCCCCCCC(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: QXUZEPOJJWMXPE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.49, ALogP 3.99, HBA 6, HBD 3, PSA 134.46, QED 0.25
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCC=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: LKQWIGZXIXDTBK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Affinity for Adenosine A1 receptor using [125I]APNEA in calf brain.
Measurement: Ki = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 427.46, ALogP 1.07, HBA 8, HBD 2, PSA 128.08, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: XEFORNHNQOHGSE-CJRSTVEYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease was determined in vitro
Measurement: IC50 = 1374.99 nM (pChEMBL 5.860000133514404)
Descriptors: MW 500.64, ALogP 3.98, HBA 6, HBD 4, PSA 117.12, QED 0.41
Compound (SMILES): Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1
InChIKey: LZXHGKPQGMADDV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 524.62, ALogP 4.85, HBA 5, HBD 4, PSA 120.42, QED 0.2
Compound (SMILES): CN(C)/N=N/c1[nH]cnc1C(N)=O
InChIKey: FDKXTQMXEQVLRF-ZHACJKMWSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 182.19, ALogP 0.07, HBA 4, HBD 2, PSA 99.73, QED 0.51
Compound (SMILES): CCN[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: IAVUPMFITXYVAF-POYBYMJQSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.45, ALogP 0.61, HBA 6, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: XEFORNHNQOHGSE-NEWJYFPISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against recombinant HIV-1 Protease
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 500.64, ALogP 3.98, HBA 6, HBD 4, PSA 117.12, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: XEFORNHNQOHGSE-ZJZGAYNASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 500.64, ALogP 3.98, HBA 6, HBD 4, PSA 117.12, QED 0.41
Compound (SMILES): CCC/N=c1\c(O)c(O)\c1=N/[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: QCBJKSPBZMFARB-WSMAPWEXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Jurkat cell VLA-4 adhesion to VCAM-1
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 477.34, ALogP 3.77, HBA 6, HBD 3, PSA 111.71, QED 0.43
Compound (SMILES): OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O
InChIKey: UGQMRVRMYYASKQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 268.23, ALogP -1.86, HBA 9, HBD 4, PSA 133.75, QED 0.5
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OIRDTQYFTABQOQ-KQYNXXCUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]-CHA binding to rat brain membrane Adenosine A1 receptor
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 267.25, ALogP -1.98, HBA 9, HBD 4, PSA 139.54, QED 0.49
Compound (SMILES): CN(Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c3c(cccc13)C(=N)N2
InChIKey: CVEGTZWWWRJCFK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory effect against recombinant human thymidylate synthase
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 436.54, ALogP 3.25, HBA 5, HBD 2, PSA 85.73, QED 0.64
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIKey: VSJKWCGYPAHWDS-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in intact human HL-60 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.36, ALogP 2.08, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: ZXXBSSKQLMNDPX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 481.38, ALogP 3.73, HBA 5, HBD 4, PSA 120.42, QED 0.34
Compound (SMILES): CN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(N)=N2
InChIKey: WZXJTHFFHJIZNA-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase (Ki)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 427.53, ALogP 4.66, HBA 5, HBD 1, PSA 75.76, QED 0.5
Compound (SMILES): Clc1cccc(N2CCNCC2)c1
InChIKey: VHFVKMTVMIZMIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C (unknown origin)
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 196.68, ALogP 1.75, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(Oc2ccc(F)cc2)CC1
InChIKey: JMMXMAWAVLJQSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 382.48, ALogP 3.76, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(N2C(=O)Cc3cc(F)ccc32)CC1
InChIKey: QBIGTQBNUXDMEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 421.52, ALogP 3.27, HBA 3, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): CCCCOc1ccccc1N1CCNCC1
InChIKey: YNPHKRWUIFAKLL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against rat Dopamine receptor D2.
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 234.34, ALogP 2.28, HBA 3, HBD 1, PSA 24.5, QED 0.79
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: QANJEOSCHIFTOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 387.53, ALogP 4.44, HBA 2, HBD 1, PSA 39.34, QED 0.72
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(n2c(=O)oc3cc(F)ccc32)CC1
InChIKey: CTDNCQSYRMPSPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 423.49, ALogP 3.46, HBA 5, HBD 0, PSA 58.69, QED 0.64
Compound (SMILES): COc1ccccc1N1CCNCC1
InChIKey: VNZLQLYBRIOLFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor measured by displacing [3H]8-OH-DPAT from rat cortical membranes
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 192.26, ALogP 1.1, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: YMCPUJMGELSVSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 403.53, ALogP 3.13, HBA 3, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): Oc1ccccc1N1CCNCC1
InChIKey: UORNTHBBLYBAJJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at rat Dopamine receptor D1 by [3H]SCH-23390 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 178.24, ALogP 0.8, HBA 3, HBD 2, PSA 35.5, QED 0.67
Compound (SMILES): c1ccc(N2CCNCC2)cc1
InChIKey: YZTJYBJCZXZGCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor in rat brain
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 162.24, ALogP 1.1, HBA 2, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): O=[N+]([O-])c1cccc(N2CCNCC2)c1
InChIKey: LHHZRIYUOZPKSG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against rat Dopamine receptor D2.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 207.23, ALogP 1, HBA 4, HBD 1, PSA 58.41, QED 0.58
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(n2nnc3cc(F)ccc32)CC1
InChIKey: QVWRGHPXKMJTKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 407.49, ALogP 3.3, HBA 5, HBD 0, PSA 54.26, QED 0.67
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(n2nnc3ccccc32)CC1
InChIKey: NFXKJHPEAASJRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 389.5, ALogP 3.16, HBA 5, HBD 0, PSA 54.26, QED 0.69
Compound (SMILES): Clc1cncc(N2CCNCC2)n1
InChIKey: CJAWPFJGFFNXQI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 198.66, ALogP 0.54, HBA 4, HBD 1, PSA 41.05, QED 0.72
Compound (SMILES): CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: K+ channel blocking activity in human embryonic kidney cells expressing HERG Kv11.1
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
InChIKey: MJIHNNLFOKEZEW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.37, ALogP 3.52, HBA 4, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: UWKQSNNFCGGAFS-XIFFEERXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 586.69, ALogP 4.09, HBA 9, HBD 1, PSA 114.2, QED 0.36
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(n2ccc3cc(F)ccc32)CC1
InChIKey: CLGQIPWZJWVAIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 405.52, ALogP 4.51, HBA 3, HBD 0, PSA 28.48, QED 0.64
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(n2ccc3ccccc32)CC1
InChIKey: IVYZQDZPOPPIIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor.
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 387.53, ALogP 4.37, HBA 3, HBD 0, PSA 28.48, QED 0.67