lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N1CCc2cc(O)ccc2C1c1ccccc1)C(F)(F)F
InChIKey: YNQRSOYCZZBBMJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 321.3, ALogP 3.43, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): N#CCCN1CCC23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13
InChIKey: YRWTXLOIJMVJMG-PAMZHZACSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 in guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 296.41, ALogP 3.36, HBA 3, HBD 1, PSA 47.26, QED 0.91
Compound (SMILES): O=C(/C=C/CN1CCSCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: WFWOGZGJIURUFA-GORDUTHDSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 2808 nM (pChEMBL 5.550000190734863)
Descriptors: MW 484.42, ALogP 4.68, HBA 6, HBD 2, PSA 70.15, QED 0.5
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)s1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: DDMSNOUDIPYYBN-WYMLVPIESA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity for retinoic acid receptor RAR beta in transcriptional activation assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 354.52, ALogP 6.36, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: ALEXXDVDDISNDU-JZYPGELDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 404.5, ALogP 2.35, HBA 6, HBD 2, PSA 100.9, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(O)ccc3C2c2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: SAIDSERFVUZYSO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 492.64, ALogP 4.51, HBA 5, HBD 1, PSA 70.08, QED 0.53
Compound (SMILES): CN(C)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: FSGPEDYXNUKDAG-CMDGGOBGSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 25710 nM (pChEMBL 4.590000152587891)
Descriptors: MW 412.29, ALogP 4.15, HBA 5, HBD 2, PSA 70.15, QED 0.62
Compound (SMILES): COCOCC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: UCKKZOCKASQMFK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 441.29, ALogP 3.7, HBA 6, HBD 2, PSA 85.37, QED 0.34
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3ccccc3)cc21
InChIKey: XKBGEVHKVFIMLY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Baculovirus-Expressed hPR-A
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 249.36, ALogP 4.96, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCC(C)(C)C)[C@@]2(C)O1
InChIKey: XTJUWTNNWMPIHX-RTMXFVLSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 495.66, ALogP 3.12, HBA 7, HBD 4, PSA 125.32, QED 0.44
Compound (SMILES): C=C(C)C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: YBGIIBLAQDXGRC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 383.25, ALogP 4.65, HBA 4, HBD 2, PSA 66.91, QED 0.64
Compound (SMILES): C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: JPHUTKJINPEEPQ-DUXPYHPUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 383.25, ALogP 4.65, HBA 4, HBD 2, PSA 66.91, QED 0.64
Compound (SMILES): C=C(CN1CCOCC1)C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: VANCZLKVOHARGS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 468.36, ALogP 3.96, HBA 6, HBD 2, PSA 79.38, QED 0.53
Compound (SMILES): O=C(c1ccccc1)N1CCc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1
InChIKey: QNIDSCOWXYIJKG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor beta expressed in 293T cells
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 442.56, ALogP 4.65, HBA 4, HBD 1, PSA 53.01, QED 0.6
Compound (SMILES): C/C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: JPHUTKJINPEEPQ-RQOWECAXSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 21657 nM (pChEMBL 4.659999847412109)
Descriptors: MW 383.25, ALogP 4.65, HBA 4, HBD 2, PSA 66.91, QED 0.64
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(Cl)c1
InChIKey: FPULLBVUFHTKQQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 286.17, ALogP 2.18, HBA 5, HBD 2, PSA 80, QED 0.83
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c([nH]c4ccccc43)c21
InChIKey: XQIIPZUAAJSAIS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 262.36, ALogP 4.93, HBA 1, HBD 2, PSA 27.82, QED 0.59
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)c(Cl)c1)c1cc(F)ccc1-c1ccccc1
InChIKey: DACLNYLQXBKHMO-VWLOTQADSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of 1 nM AVP-induced calcium mobilisation in cells expressing human vasopressin V1a receptor
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 556.04, ALogP 6.26, HBA 4, HBD 1, PSA 61.88, QED 0.32
Compound (SMILES): CCc1cc(O)cc2c1S[C@@H](c1ccc(O)cc1)[C@@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: RQEDNNYPHPXBQP-PXJZQJOASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 491.65, ALogP 6.49, HBA 6, HBD 2, PSA 62.16, QED 0.39
Compound (SMILES): Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
InChIKey: QDWJJTJNXAKQKD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.47, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): C#CCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: WIXVSIWFYYDDMJ-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 224.31, ALogP 2.37, HBA 2, HBD 0, PSA 27.03, QED 0.72
Compound (SMILES): NC1CCN(c2cccc(Cl)n2)CC1
InChIKey: WPVVMKYQOMJPIN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 211.7, ALogP 1.66, HBA 3, HBD 1, PSA 42.15, QED 0.72
Compound (SMILES): CC(C)Cc1ccc(CCC[C@H](CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1
InChIKey: NEPPMULRSZAPIH-JSOSNVBQSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the Stromelysin enzyme was determined from purified NSO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 548.77, ALogP 6.11, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCC(C)(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: BEMYQDIZJDCLPJ-AGCSASOPSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 537.69, ALogP 3.69, HBA 8, HBD 3, PSA 131.39, QED 0.36
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccnc(N)c4c3)C2=O)c1
InChIKey: QFBVQLZAJMRFGO-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 438.51, ALogP 1.18, HBA 6, HBD 4, PSA 155.26, QED 0.33
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4cccnc4c3)C2=O)c1
InChIKey: YFLTUWNFFLMGOV-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 423.5, ALogP 1.6, HBA 5, HBD 3, PSA 129.24, QED 0.41
Compound (SMILES): Cc1ccccc1[C@@H](CCC(=O)O)Oc1cc(OCc2ccc3c(c2)OCO3)ccc1C#N
InChIKey: FYSOOPQBBYQVJU-JOCHJYFZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125I]ET1 binding to rat cerebellum Endothelin B receptor.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.47, ALogP 5.16, HBA 6, HBD 1, PSA 98.01, QED 0.49
Compound (SMILES): Cc1ccccc1[C@@H](CCC(=O)O)Oc1cc(OCc2ccncc2)ccc1C#N
InChIKey: DWRDDFDMTNOIAR-JOCHJYFZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125I]ET1 binding to rat cerebellum Endothelin B receptor.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 4.83, HBA 5, HBD 1, PSA 92.44, QED 0.55
Compound (SMILES): Cn1c(O)nc2ccc(-c3cccc([N+](=O)[O-])c3)cc21
InChIKey: HSFXVQCNUWBPQI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibitory concentration against progesterone stimulated alkaline phosphatase activity in T47D human breast carcinoma cell line
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 269.26, ALogP 2.85, HBA 5, HBD 1, PSA 81.19, QED 0.57
Compound (SMILES): NC(=O)c1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1
InChIKey: OCXWMIZAVHITQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 363.46, ALogP 3.77, HBA 4, HBD 1, PSA 72.36, QED 0.72
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1c(F)cc(F)cc1C3O
InChIKey: TVLDOKOBXPYHMO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor-A (hPR-A)
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 313.35, ALogP 4.63, HBA 2, HBD 2, PSA 32.26, QED 0.74
Compound (SMILES): CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC
InChIKey: QTGIAADRBBLJGA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.38, ALogP 2.17, HBA 5, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCc3ccc(O)cc3)[C@H](O)[C@@]2(C)O1
InChIKey: RLAXBRLFWGMJNW-JTOWCYLCSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 531.65, ALogP 2.63, HBA 8, HBD 5, PSA 145.55, QED 0.36
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCc3ccccc3)[C@H](O)[C@@]2(C)O1
InChIKey: LNJZALXQAMTQJQ-JTOWCYLCSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 515.65, ALogP 2.93, HBA 7, HBD 4, PSA 125.32, QED 0.44
Compound (SMILES): CCOC(=O)C(=O)C=C/C(SC)=C(\O)c1ccccc1
InChIKey: SYGFTVZARGFKTC-VHXBIDQPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-Lipoxygenase in rat by Peritoneal 5-lipoxygenase assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.36, ALogP 2.96, HBA 5, HBD 1, PSA 63.6, QED 0.29
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccc(O)cc1
InChIKey: RBGGTALNYXHLAK-DEOSSOPVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of 1 nM AVP-induced calcium mobilisation in cells expressing human vasopressin V1a receptor
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 554.05, ALogP 5.83, HBA 5, HBD 2, PSA 82.11, QED 0.33
Compound (SMILES): CC1(c2ccccc2)C(=O)NC(=O)NC1=O
InChIKey: LSAOZCAKUIANSQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Gelatinase B, matrix metalloprotease-9
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 218.21, ALogP 0.31, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1
InChIKey: BHIAIPWSVYSKJS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibition of beta-2 adrenoceptor (unknown origin)
Measurement: Ki = 0.5495 nM (pChEMBL 9.260000228881836)
Descriptors: MW 371.55, ALogP 2.81, HBA 7, HBD 3, PSA 88.24, QED 0.65
Compound (SMILES): COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3
InChIKey: BBFQZRXNYIEMAW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 341.28, ALogP 3.34, HBA 6, HBD 1, PSA 108.13, QED 0.44
Compound (SMILES): Cc1cc2c(cc1O)O[C@H](c1ccc(OCCN3CCCCC3)cc1)[C@H](c1ccc(O)cc1)S2
InChIKey: BZIPUTIRZYCJEH-IZLXSDGUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 477.63, ALogP 6.24, HBA 6, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: RXAGYENDHOXBOY-OYKVQYDMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by displacement of [3H]- DAGO
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 367.45, ALogP 1.32, HBA 4, HBD 3, PSA 109.65, QED 0.76
Compound (SMILES): Oc1nc2ccc(-c3cccc(Cl)c3)cc2n1Cc1ccccc1
InChIKey: HMLVMHDKNACECO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibitory concentration against progesterone stimulated alkaline phosphatase activity in T47D human breast carcinoma cell line
Measurement: IC50 = 112.8 nM (pChEMBL 6.949999809265137)
Descriptors: MW 334.81, ALogP 5.11, HBA 3, HBD 1, PSA 38.05, QED 0.57
Compound (SMILES): CCn1c(O)nc2ccc(-c3cccc(Cl)c3)cc21
InChIKey: VYFHSRZBQXZWMR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibitory concentration against progesterone stimulated alkaline phosphatase activity in T47D human breast carcinoma cell line
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 272.74, ALogP 4.08, HBA 3, HBD 1, PSA 38.05, QED 0.76
Compound (SMILES): CCCN1CCC2=C(CCc3sc(N)nc32)C1
InChIKey: IGLLADILKYAPBC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards dopamine receptor D1 in rat striatal membrane using [3H]-SCH- 23390
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 249.38, ALogP 2.54, HBA 4, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): CCCN1CCC2=C(C1)c1nc(N)sc1CC2
InChIKey: MMQVSXNDUIHJLN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards dopamine receptor D1 in rat striatal membrane using [3H]-SCH- 23390
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.38, ALogP 2.54, HBA 4, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): NC(=O)OCC(COC(N)=O)c1ccccc1
InChIKey: WKGXYQFOCVYPAC-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 238.24, ALogP 0.96, HBA 4, HBD 2, PSA 104.64, QED 0.8
Compound (SMILES): CCN1C(=O)NC(c2ccccc2)C1=O
InChIKey: SZQIFWWUIBRPBZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 204.23, ALogP 1.3, HBA 2, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCN)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: FEXQCCZGFPBLFT-OCJTYSPUSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 496.6, ALogP 1.21, HBA 9, HBD 4, PSA 157.41, QED 0.32
Compound (SMILES): Oc1ccc([C@@H]2Sc3c(O)cc(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: URLLDRDPXYLMTI-FTJBHMTQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 479.6, ALogP 5.64, HBA 7, HBD 3, PSA 82.39, QED 0.42
Compound (SMILES): Oc1ccc([C@@H]2Sc3c(Cl)cc(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: RSGSDAZRNVPOTK-FTJBHMTQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 498.04, ALogP 6.58, HBA 6, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): CCO/C(O)=C(/C=CC(=O)C(=O)N(C)C)Sc1ccccc1
InChIKey: ZXQUXVVVJPWAQS-IJCJRERBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in rat (peritoneal assay)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 321.4, ALogP 2.76, HBA 5, HBD 1, PSA 66.84, QED 0.27
Compound (SMILES): CCOC(=O)C(=O)C=C/C(C(=O)c1ccccc1)=C(\O)OCC
InChIKey: YWDKZFYCWMENOP-VPDTVVQJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-Lipoxygenase in rat by Peritoneal 5-lipoxygenase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.32, ALogP 2.36, HBA 6, HBD 1, PSA 89.9, QED 0.2
Compound (SMILES): CCOC(=O)C(=O)C=C/C(=C(\O)OCC)c1ccccc1
InChIKey: ZVTIRRXCMNGXKU-SSPOJFPTSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-Lipoxygenase in rat by Peritoneal 5-lipoxygenase assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 290.31, ALogP 2.64, HBA 5, HBD 1, PSA 72.83, QED 0.27
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(OCC(F)(F)F)c2)C1
InChIKey: RMFLBNXQMNGIHR-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 301.35, ALogP 4.22, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1c(O)ccc2c1O[C@H](c1ccc(OCCN3CCCCC3)cc1)[C@H](c1ccc(O)cc1)S2
InChIKey: YZZPBYXZHVCXOL-IZLXSDGUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 477.63, ALogP 6.24, HBA 6, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(OC)c2)C1
InChIKey: IOENUXNLWXMOQG-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 233.35, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCc1c(O)ccc2c1O[C@H](c1ccc(OCCN3CCCCC3)cc1)[C@H](c1ccc(O)cc1)S2
InChIKey: ZWNVQZODHBWMRE-PXJZQJOASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 491.65, ALogP 6.49, HBA 6, HBD 2, PSA 62.16, QED 0.39
Compound (SMILES): CCCN1CCC=C2c3nc(N)sc3CCC21
InChIKey: VOPHHPYKMCJUCP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards dopamine receptor D1 in rat striatal membrane using [3H]-SCH- 23390
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.38, ALogP 2.54, HBA 4, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): CCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: OPZKYIOCNPKDBN-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 214.31, ALogP 2.76, HBA 2, HBD 0, PSA 27.03, QED 0.76
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: AWEQLLOTRXAUBW-UAHSCVOVSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 524.66, ALogP 1.82, HBA 9, HBD 3, PSA 134.63, QED 0.35
Compound (SMILES): Oc1ccc([C@@H]2Sc3c(F)cc(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: YHHMXCKYOBTMCT-FTJBHMTQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 481.59, ALogP 6.07, HBA 6, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): Oc1ccc([C@@H]2Sc3cc(Cl)c(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: LGFFULDKAUEYEY-SXOMAYOGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 498.04, ALogP 6.58, HBA 6, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1cccc(O)c1
InChIKey: OTKFAFBRGOLBSY-DEOSSOPVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of 1 nM AVP-induced calcium mobilisation in cells expressing human vasopressin V1a receptor
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 554.05, ALogP 5.83, HBA 5, HBD 2, PSA 82.11, QED 0.33
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCc3ccc(O)cc3)[C@@]2(C)O1
InChIKey: TXYRCYTZTKAKKO-JTOWCYLCSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of [125I]7-IHPP-Fsk binding to glucose transporter of human erythrocyte membrane
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 531.65, ALogP 2.63, HBA 8, HBD 5, PSA 145.55, QED 0.36
Compound (SMILES): CNc1ccc(-c2nc3ccc(O)cc3s2)cc1
InChIKey: ZQAQXZBSGZUUNL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I-N-Methyl-4-(4-bromoanilino)phthalimide from beta-amyloid plaques isolated from Alzheimer's disease patient brain
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 256.33, ALogP 3.71, HBA 4, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCN(C)C)[C@H](O)[C@@]2(C)O1
InChIKey: GCRDVRAWSOROCY-OCJTYSPUSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 482.62, ALogP 1.24, HBA 8, HBD 4, PSA 128.56, QED 0.43
Compound (SMILES): CN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: WTTCSLJBJDWDOC-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 200.28, ALogP 2.37, HBA 2, HBD 0, PSA 27.03, QED 0.7
Compound (SMILES): N#Cc1cccc([C@@H]2CCCNC2)c1
InChIKey: RDRGDNFLGKTNOF-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 186.26, ALogP 2.03, HBA 2, HBD 1, PSA 35.82, QED 0.73
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCC(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: ZERKHSLFSIYYHD-UAHSCVOVSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 509.64, ALogP 2.91, HBA 8, HBD 3, PSA 131.39, QED 0.38
Compound (SMILES): CCO/C(O)=C(/C=CC(=O)C(=O)O)Sc1ccccc1
InChIKey: AFPTXJKTRZZMON-VRNZHRFBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in rat (peritoneal assay)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 294.33, ALogP 2.75, HBA 5, HBD 2, PSA 83.83, QED 0.26
Compound (SMILES): O=C(O)C[C@H](CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
InChIKey: ZKISXIXLRWGPKA-SVBPBHIXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the Stromelysin enzyme was determined from purified NSO cells.
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.66, ALogP 4.91, HBA 3, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(C(C)=O)c2)C1
InChIKey: BBRKEERFZOYHTK-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 245.37, ALogP 3.48, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(C(=O)OC)c2)C1
InChIKey: ZWNHEPFDYRKYSD-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 261.36, ALogP 3.06, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(OS(C)(=O)=O)c2)C1
InChIKey: AHSLTJCTFBJCMT-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 297.42, ALogP 2.61, HBA 4, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCC(C)C)[C@H](O)[C@@]2(C)O1
InChIKey: JZKCJWMNZKVUJL-OCJTYSPUSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 467.6, ALogP 2.34, HBA 7, HBD 4, PSA 125.32, QED 0.47
Compound (SMILES): COc1ccc2nc(-c3ccc(N(C)C)cc3)sc2c1
InChIKey: POFIKJKJPDPHTI-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors of Human alpha-Galactosidase Using Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 284.38, ALogP 4.04, HBA 4, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): CCCCc1nn(-c2cc(Cl)ccc2Cl)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ARZDRYRJWHQZNJ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 547.45, ALogP 6.66, HBA 6, HBD 2, PSA 109.58, QED 0.21
Compound (SMILES): CN1CCN(c2nc3ccccc3n3cccc23)CC1
InChIKey: JNWFHCVDXXIENW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of radiolabeled [3H]-8-OH-DPAT ligand binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 266.35, ALogP 2.24, HBA 4, HBD 0, PSA 23.78, QED 0.67
Compound (SMILES): CNc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: GGFYWXBSNMOKOK-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to Alpha-synuclein (unknown origin) preformed fibrils assessed as dissociation constant by FP assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 254.36, ALogP 4.31, HBA 3, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): CN(C)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: HYKGLCSXVAAXNC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of luciferin binding site of Photinus pyralis luciferase by competitive inhibition assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 254.36, ALogP 4.03, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(Sc2ccccc2)c(=O)o1
InChIKey: QAZYGANMNJMAAL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in rat (peritoneal assay)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.31, ALogP 2.97, HBA 5, HBD 0, PSA 56.51, QED 0.8
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCC(C)(C)C)[C@H](O)[C@@]2(C)O1
InChIKey: GMBIXEFMUOPBLX-RTMXFVLSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 495.66, ALogP 3.12, HBA 7, HBD 4, PSA 125.32, QED 0.44
Compound (SMILES): CCO/C(O)=C(/C=CC=O)Sc1ccccc1
InChIKey: DEKPHXXKFKDTHL-VQFFRSIASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in rat (peritoneal assay)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 250.32, ALogP 3.3, HBA 4, HBD 1, PSA 46.53, QED 0.28
Compound (SMILES): CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: SGRYPYWGNKJSDL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): C=CCNC(=O)O[C@H]1[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)(C=C)O[C@]2(C)[C@H]1O
InChIKey: QLLTXTUYNDJZEM-PNUNPAGSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 451.56, ALogP 1.87, HBA 7, HBD 4, PSA 125.32, QED 0.48
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCN(C)C)[C@@]2(C)O1
InChIKey: JIXWXTSXGZSJQW-OCJTYSPUSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 482.62, ALogP 1.24, HBA 8, HBD 4, PSA 128.56, QED 0.43
Compound (SMILES): Oc1ccc([C@@H]2Sc3c(ccc(O)c3Cl)O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: QRDLPLOFYAWIKS-FTJBHMTQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 498.04, ALogP 6.58, HBA 6, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cccc([N+](=O)[O-])c3)cc21
InChIKey: RPMPNSIAJLJJTG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Baculovirus-Expressed hPR-A
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 294.35, ALogP 4.87, HBA 3, HBD 1, PSA 55.17, QED 0.63
Compound (SMILES): CCSC(=CC=C(O)C(=O)O)C(=O)O
InChIKey: NFGBNLNHIGSZOH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in rat (peritoneal assay)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 218.23, ALogP 1.23, HBA 4, HBD 3, PSA 94.83, QED 0.36
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCC3CCCCC3)[C@H](O)[C@@]2(C)O1
InChIKey: RDUBCQLWDMGTNG-FCTGTBMNSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 507.67, ALogP 3.26, HBA 7, HBD 4, PSA 125.32, QED 0.43
Compound (SMILES): CCO/C(O)=C(/C=CC(=O)c1ccccc1)Sc1ccccc1
InChIKey: UFNHQXDQGHGRGP-HEDRWXFHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in rat (peritoneal assay)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 326.42, ALogP 4.98, HBA 4, HBD 1, PSA 46.53, QED 0.26
Compound (SMILES): CCOC(=O)C(=CC=C(SC)C(=O)c1ccccc1)N(C)C
InChIKey: RSJVBANROGGYRD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-Lipoxygenase in rat by Peritoneal 5-lipoxygenase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.43, ALogP 3.12, HBA 5, HBD 0, PSA 46.61, QED 0.33
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1
InChIKey: KEECCEWTUVWFCV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.37, ALogP 1.72, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): C=CCN1CCC2c3cccc(OS(=O)(=O)C(F)(F)F)c3CCC21
InChIKey: JNAGEIMWCSOQKU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 361.39, ALogP 3.21, HBA 4, HBD 0, PSA 46.61, QED 0.47
Compound (SMILES): CCCN1CCC2c3cccc(OS(=O)(=O)C(F)(F)F)c3CCC21
InChIKey: ASMVKSNPCVNVFO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 363.4, ALogP 3.43, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(C=O)c2)C1
InChIKey: UQOWIEJFNPPPBP-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 231.34, ALogP 3.09, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCC)[C@H](O)[C@@]2(C)O1
InChIKey: MFZGSDFJDLJWIE-PNUNPAGSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 453.58, ALogP 2.09, HBA 7, HBD 4, PSA 125.32, QED 0.48
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CC3CSCCN3Cc3ccccc32)c(O)c1)c1ccccc1-c1ccccc1
InChIKey: NFFXHMGFNMFNEE-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 535.67, ALogP 5.89, HBA 5, HBD 2, PSA 72.88, QED 0.34
Compound (SMILES): Oc1ccc([C@@H]2Sc3c(ccc(O)c3F)O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: YDQNHZBACNWIHI-FTJBHMTQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 481.59, ALogP 6.07, HBA 6, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)C1
InChIKey: HFJQAHIKNXSVRM-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 373.52, ALogP 4.35, HBA 4, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): Oc1ccc([C@@H]2Sc3cc(O)c(Cl)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: DPJBFJCLAIXZQN-SXOMAYOGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 498.04, ALogP 6.58, HBA 6, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): CCOC(=O)C(=O)C=C/C(O)=C(\O)OCC
InChIKey: FTAHAFIQBUCHSX-YCGXEMNDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in rat (peritoneal assay)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 230.22, ALogP 1, HBA 6, HBD 2, PSA 93.06, QED 0.23
Compound (SMILES): Oc1ccc([C@@H]2Sc3cc(O)c(F)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: BLAFSGUDLGHJCN-SXOMAYOGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 413.2 nM (pChEMBL 6.380000114440918)
Descriptors: MW 481.59, ALogP 6.07, HBA 6, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCc3ccccn3)[C@@]2(C)O1
InChIKey: KJWSWKJCUSIMQL-FCTGTBMNSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 516.64, ALogP 2.32, HBA 8, HBD 4, PSA 138.21, QED 0.44
Compound (SMILES): O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: MNIPYSSQXLZQLJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 354.19, ALogP 3.91, HBA 4, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): Oc1ccc([C@@H]2Sc3cc(O)cc(Cl)c3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: KDGZXHYYUFZJAA-VPUSJEBWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 105.4 nM (pChEMBL 6.980000019073486)
Descriptors: MW 498.04, ALogP 6.58, HBA 6, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): Cc1cc(O)cc2c1O[C@H](c1ccc(OCCN3CCCCC3)cc1)[C@H](c1ccc(O)cc1)S2
InChIKey: MKNABPHBCTZSIS-IZLXSDGUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 343.3 nM (pChEMBL 6.460000038146973)
Descriptors: MW 477.63, ALogP 6.24, HBA 6, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): Oc1ccc2c(c1)S[C@@H](c1ccccc1O)[C@@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: KGLHEVXFWIJETJ-SXOMAYOGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCc3ccccc3)[C@@]2(C)O1
InChIKey: AAXYEBSQKCRPDZ-JTOWCYLCSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 515.65, ALogP 2.93, HBA 7, HBD 4, PSA 125.32, QED 0.44
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCC3CCCCC3)[C@@]2(C)O1
InChIKey: DJOLPWJHZINFGR-FCTGTBMNSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 507.67, ALogP 3.26, HBA 7, HBD 4, PSA 125.32, QED 0.43
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: VUEGBGWRCATKQZ-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 351.39, ALogP 3.5, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): Oc1ccc2c(c1)SC(c1ccccc1)C(c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: WGDOPZQMRJSAPD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor beta
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 447.6, ALogP 6.22, HBA 5, HBD 1, PSA 41.93, QED 0.49
Compound (SMILES): CN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: FNUIZCKBCPUNIM-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 323.34, ALogP 2.72, HBA 4, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1
InChIKey: TWIIVLKQFJBFPW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.27, ALogP 2.57, HBA 4, HBD 2, PSA 75.63, QED 0.66