lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCO)CC2)C1
InChIKey: CXXBNIZNTNSLHU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: The compound was evaluated for the inhibitory activity against human thrombin
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 494.66, ALogP 0.61, HBA 6, HBD 5, PSA 163.14, QED 0.18
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccc2c1[C@H]1CCCN1C2=O
InChIKey: KLVYMYQTRZCMLE-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 308.34, ALogP 3.02, HBA 3, HBD 2, PSA 74.33, QED 0.9
Compound (SMILES): N#C/C(C(=O)Nc1ccc(SC(F)(F)F)cc1)=C(/O)C1CC1
InChIKey: ISVGRZVBMPXKTN-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 328.31, ALogP 3.98, HBA 4, HBD 2, PSA 73.12, QED 0.38
Compound (SMILES): N#CCc1ccc(NC(=O)/C(C#N)=C(\O)C2CC2)cc1
InChIKey: AQAAQCXZLDYQMW-YPKPFQOOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 267.29, ALogP 2.44, HBA 4, HBD 2, PSA 96.91, QED 0.5
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C#N)cc1)=C(/O)C1CC1
InChIKey: MVCKCEDAMDIWAO-SEYXRHQNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 253.26, ALogP 2.24, HBA 4, HBD 2, PSA 96.91, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cc(Cl)c2cccnc2c1O
InChIKey: YMZCBKSIFLQQEM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.6, ALogP 2.5, HBA 4, HBD 1, PSA 76.26, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cc(F)c2cccnc2c1O
InChIKey: WJOHCSADJQUMCX-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 208.15, ALogP 1.99, HBA 4, HBD 1, PSA 76.26, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)/C(C#N)=C(\O)C2CC2)ccc1SC(F)(F)F
InChIKey: RUPNXRJLZLFMLM-QBFSEMIESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 342.34, ALogP 4.29, HBA 4, HBD 2, PSA 73.12, QED 0.37
Compound (SMILES): N#C/C(C(=O)Nc1ccccc1C(F)(F)F)=C(/O)C1CC1
InChIKey: BWXIPLBRXXPTTF-XFXZXTDPSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.25, ALogP 3.39, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): N#C/C(C(=O)Nc1cccc(C(F)(F)F)c1)=C(/O)C1CC1
InChIKey: WOYOWGWJSGIZID-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 296.25, ALogP 3.39, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): CN(C)c1cc(NC(=O)Nc2ccccc2)c2ccccc2n1
InChIKey: NWXPPEZYAMLJBW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: luminescence-based cell-based dose response OPRM1 counterscreen, Set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.37, ALogP 3.94, HBA 3, HBD 2, PSA 57.26, QED 0.77
Compound (SMILES): O=C(Nc1ccc2ncccc2c1)Nc1ccc2ncccc2c1
InChIKey: MJNIRKGFUIUCQO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 314.35, ALogP 4.43, HBA 3, HBD 2, PSA 66.91, QED 0.58
Compound (SMILES): N#C/C(C(=O)Nc1ccc([N+](=O)[O-])cc1)=C(/O)C1CC1
InChIKey: VBQYWOSCQGLSQE-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 273.25, ALogP 2.28, HBA 5, HBD 2, PSA 116.26, QED 0.29
Compound (SMILES): N#C/C(C(=O)Nc1ccc(O)cc1)=C(/O)C1CC1
InChIKey: KMXGGVOBBSAFMO-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 244.25, ALogP 2.08, HBA 4, HBD 3, PSA 93.35, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: WZHQALIQGVYQGG-DTQUPHKSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity against Opioid receptor delta 1 was determined by measuring the inhibition of [3H]DPDPE binding to rat forebrain membranes
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1362.65
Compound (SMILES): Cc1cc(NC(=O)/C(C#N)=C(\O)C2CC2)ccc1OC(F)(F)F
InChIKey: ZJNYCAMZLABIFP-QBFSEMIESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 326.27, ALogP 3.58, HBA 4, HBD 2, PSA 82.35, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)/C(C#N)=C(\O)C2CC2)ccc1C#N
InChIKey: NCYISXFOXXEWIY-YPKPFQOOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 267.29, ALogP 2.55, HBA 4, HBD 2, PSA 96.91, QED 0.5
Compound (SMILES): N#C/C(C(=O)Nc1ccc(Cl)cc1)=C(/O)C1CC1
InChIKey: JPFLAMGVELJIMD-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 262.7, ALogP 3.02, HBA 3, HBD 2, PSA 73.12, QED 0.5
Compound (SMILES): CCC1CN2C(C)=Nc3c(C)nn(C)c3C2=N1
InChIKey: YFAVYALYCRERKH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]cis-flupenthixol from Dopamine receptor D1 in rat brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.3, ALogP 1.63, HBA 5, HBD 0, PSA 45.78, QED 0.74
Compound (SMILES): CCCn1c(=O)ccc2cnc(Nc3ccccc3)nc21
InChIKey: ZEJXJYCOUVOWGJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 280.33, ALogP 2.95, HBA 5, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CN1CCCC1/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: MFQDXAUZLDKXQW-OWBHPGMISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.32, ALogP 3.07, HBA 4, HBD 2, PSA 76.36, QED 0.5
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)C1CCCN1
InChIKey: JWCPFPIYSYZOIJ-QBFSEMIESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.29, ALogP 2.73, HBA 4, HBD 3, PSA 85.15, QED 0.45
Compound (SMILES): O=C(CCl)c1cc(Cl)c(Cl)s1
InChIKey: OUAXIWPMWPAZMA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 229.51, ALogP 3.48, HBA 2, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): CCCCn1c(=O)ccc2cnc(Nc3ccccc3)nc21
InChIKey: ZEHXSPZMRLUPSR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 294.36, ALogP 3.34, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C(\O)C2CC2)cc1
InChIKey: GPJSNBJZHIZNIF-SEYXRHQNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 258.28, ALogP 2.38, HBA 4, HBD 2, PSA 82.35, QED 0.49
Compound (SMILES): N#C/C(C(=O)Nc1ccc(OC(F)(F)F)cc1)=C(/O)C1CC1
InChIKey: QIJLCATZCFZWKU-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 312.25, ALogP 3.27, HBA 4, HBD 2, PSA 82.35, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)/C(C#N)=C(\O)C2CC2)cc1
InChIKey: CLGUDIQMDJGXDL-SEYXRHQNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 306.34, ALogP 1.77, HBA 5, HBD 2, PSA 107.26, QED 0.5
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)C1CCCO1
InChIKey: FEJUYLWGALQGJN-QBFSEMIESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 326.27, ALogP 3.16, HBA 4, HBD 2, PSA 82.35, QED 0.51
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)C1CCCC1
InChIKey: CORGZKCKAFORBV-YPKPFQOOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 324.3, ALogP 4.17, HBA 3, HBD 2, PSA 73.12, QED 0.5
Compound (SMILES): CC[C@H]1[C@H]2Cc3ccccc3[C@@H]1CCN2Cc1ccccc1
InChIKey: GRPFNZUEASKUTO-HMXCVIKNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 2 using [3H]- DTG in rat liver membranes
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 291.44, ALogP 4.63, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): C[C@H]1[C@H]2Cc3ccccc3[C@@H]1CCN2Cc1ccccc1
InChIKey: MOUPZSHFYULSRO-XFQXTVEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 2 using [3H]- DTG in rat liver membranes
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 277.41, ALogP 4.24, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): C[S+]([O-])c1ccc(NC(=O)/C(C#N)=C(\O)C2CC2)cc1
InChIKey: QNVBOZHMTFKTJX-SEYXRHQNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 290.34, ALogP 2.11, HBA 4, HBD 2, PSA 96.18, QED 0.38
Compound (SMILES): N#C/C(C(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)=C(/O)C1CC1
InChIKey: QYJIVQRUEXKOKH-ZCXUNETKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 388.35, ALogP 5.18, HBA 4, HBD 2, PSA 82.35, QED 0.42
Compound (SMILES): N#C/C(C(=O)Nc1ccc(Oc2ccccc2)cc1)=C(/O)C1CC1
InChIKey: YRMCLIRNPVPUMS-ZCXUNETKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 320.35, ALogP 4.16, HBA 4, HBD 2, PSA 82.35, QED 0.49
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)C1CCOC1
InChIKey: YSYRGNVRWOFVJJ-SEYXRHQNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 326.27, ALogP 3.02, HBA 4, HBD 2, PSA 82.35, QED 0.51
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)C1CCC1
InChIKey: KHCOEDQDAYSFBQ-SEYXRHQNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 310.28, ALogP 3.78, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): N#C/C(C(=O)Nc1ccccc1Cl)=C(/O)C1CC1
InChIKey: YCDCSHXYYFZWIP-XFXZXTDPSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 262.7, ALogP 3.02, HBA 3, HBD 2, PSA 73.12, QED 0.5
Compound (SMILES): N#C/C(C(=O)Nc1cccc(Cl)c1)=C(/O)C1CC1
InChIKey: OJRFPORYAIOGQV-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 262.7, ALogP 3.02, HBA 3, HBD 2, PSA 73.12, QED 0.5
Compound (SMILES): O=C(Nc1cc(CN[C@H]2Cc3ccc(Cl)cc3C2)n[nH]1)Nc1cccc2c1[C@@H]1CCCN1C2=O
InChIKey: CGHADMRBCNGDHX-UWJYYQICSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 476.97, ALogP 4.25, HBA 4, HBD 4, PSA 102.15, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(Cc2ccnc(F)c2)(Cc2ccnc(F)c2)c2ccccc21
InChIKey: MUJBUUDUXGDXLW-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 412.44, ALogP 5.07, HBA 3, HBD 0, PSA 42.85, QED 0.44
Compound (SMILES): O=c1ccc2cnc(Nc3ccccc3)nc2n1C1CCCC1
InChIKey: OZMNMGRHACMSBT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 306.37, ALogP 3.65, HBA 5, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): N#C/C(C(=O)Nc1ccc(-c2ccccc2)cc1)=C(/O)C1CC1
InChIKey: CAGGGMPTWTUYHZ-ZCXUNETKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 304.35, ALogP 4.04, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): N#C/C(C(=O)Nc1ccc(-c2ccc(F)cc2)cc1)=C(/O)C1CC1
InChIKey: FABSQWSOOLARBU-ZCXUNETKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 322.34, ALogP 4.18, HBA 3, HBD 2, PSA 73.12, QED 0.5
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccccc3[C@@]1(C)CCN2Cc1ccccc1
InChIKey: QAAXWTHVNTVMCJ-CZAAIQMYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 2 using [3H]- DTG in rat liver membranes
Measurement: Ki = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 291.44, ALogP 4.41, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC[C@H]1[C@@H]2CCN(Cc3ccccc3)[C@H]1Cc1ccccc12
InChIKey: GRPFNZUEASKUTO-JBACZVJFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 2 using [3H]- DTG in rat liver membranes
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 291.44, ALogP 4.63, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): C[C@@H]1C=Cc2ccccc2[C@H]1CCNCc1ccccc1
InChIKey: QVWOISGAXXUOJK-APWZRJJASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 2 using [3H]- DTG in rat liver membranes
Measurement: Ki = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 277.41, ALogP 4.61, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): CCCCCCC1NC(C(=O)O)CS1
InChIKey: HKDGCSSFNOHHPI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 217.33, ALogP 2.07, HBA 3, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FAOSXBASBLDSBE-LZGXBFJGSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp41 V38A mutant in T20-resistant HIV1 NL4-3 assessed as inhibition of viral infection in Ghost (3)X4/R5 cells after 48 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 2219.3 nM (pChEMBL 5.650000095367432)
Descriptors: MW 4450.89
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: SCUDNMPTYPZVCN-NRCLYKANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for inhibitory effect on binding of [3H]DAMGO to opioid receptor mu in guinea pig cerebellum membranes
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1452.78
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: HGZUVLTVMQYIIF-GPZFAZAFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu in rats by displacing [3H]-DAGO
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 803.31, ALogP -1.01, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): C=CCN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC
InChIKey: MKKPRLAUMQVIGT-BMLSPESSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for inhibitory effect on binding of [3H]DAMGO to opioid receptor mu in guinea pig cerebellum membranes
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1402.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCC1CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: CFPWTFGNSPUUJD-GZFUILBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for inhibitory effect on binding of [3H]DAMGO to opioid receptor mu in guinea pig cerebellum membranes
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1416.74
Compound (SMILES): C=CCN(CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC
InChIKey: PUPCCTCXOWBBTI-NYFSRWEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for inhibitory effect on binding of [3H]DAMGO to opioid receptor mu in guinea pig cerebellum membranes
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 1442.78
Compound (SMILES): N[C@H](C(=O)O)[C@H]1[C@H](CC(=O)O)[C@@H]1C(=O)O
InChIKey: PQFJICGWSAKMIG-RARCZQNLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Metabotropic glutamate receptor 5 agonist activity as basal [3H]- IP formation in rat
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.18, ALogP -1.18, HBA 4, HBD 4, PSA 137.92, QED 0.45
Compound (SMILES): Nc1nc(-c2ccncc2)nc2c1c1c(n2-c2ccccc2)CCCC1
InChIKey: SDJAYHMBLOZYSH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for its binding affinity at adenosine A1 receptor in rat brain cortical membrane preparations using [3H]CCPA as a radioligand
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 341.42, ALogP 3.94, HBA 5, HBD 1, PSA 69.62, QED 0.6
Compound (SMILES): C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YOBMIXIISZAQGF-CAYVGHNUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of NK1 receptor
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 516.44, ALogP 4.81, HBA 5, HBD 2, PSA 83.24, QED 0.46
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(Cc3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)cc1
InChIKey: PEIQSKJNCYGQQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 1A receptor fof rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 462.52, ALogP 5.88, HBA 4, HBD 0, PSA 24.3, QED 0.37
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(Cc3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)c1
InChIKey: SGAILRJJEWIMSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for serotonin 5-hydroxytryptamine 1A receptor fof rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 462.52, ALogP 5.88, HBA 4, HBD 0, PSA 24.3, QED 0.37
Compound (SMILES): C[C@H]1[C@H]2Cc3ccccc3[C@]1(C)CCN2Cc1ccccc1
InChIKey: QAAXWTHVNTVMCJ-ZLGUVYLKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 2 using [3H]- DTG in rat liver membranes
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 291.44, ALogP 4.41, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(N)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: BADQPWIJLVLFOS-STRMTVNPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Competitive antagonism of GnRH-induced response in the reporter gene assay
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1534.23
Compound (SMILES): CC(=O)Nc1ccc(C[C@@H](NC(=O)[C@@H](Cc2ccc(CNC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: APQDXMPSVKVJEA-FUBWEVOJSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Competitive antagonism of GnRH-induced response in the reporter gene assay
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 1645.33
Compound (SMILES): COC(=O)N[C@H]1Cc2ccc(NC(=O)c3cc(C)cc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: JXAAATVXBZVTFP-QFIPXVFZSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 482.5, ALogP 6.06, HBA 3, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): CC[C@@H]1C=Cc2ccccc2[C@H]1CCNCc1ccccc1
InChIKey: KALAYTDAUFXMQW-NQIIRXRSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 2 using [3H]- DTG in rat liver membranes
Measurement: Ki = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 291.44, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C
InChIKey: CWPAGUFEQMXDAN-ATJXCDBQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal membrane
Measurement: Ki = 3150 nM (pChEMBL 5.5)
Descriptors: MW 391.47, ALogP 5.06, HBA 5, HBD 1, PSA 68.12, QED 0.55
Compound (SMILES): CC(C)[C@H]1[C@@H]2CCN(Cc3ccccc3)[C@H]1Cc1ccccc12
InChIKey: LUTMDLOYQQVPTF-FSSWDIPSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 2 using [3H]- DTG in rat liver membranes
Measurement: Ki = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 305.47, ALogP 4.87, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCc2ccccc2)C1/C=C/c1ccccc1
InChIKey: YWRAEFWPEGHNKW-UCQZSXFPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]- AB-MECA binding to human Adenosine A3 receptors expressed in HEK cells
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 479.58, ALogP 6.75, HBA 5, HBD 1, PSA 68.12, QED 0.29
Compound (SMILES): COC(=O)N[C@@H]1Cc2ccc(NC(=O)c3cc(C)cc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: JXAAATVXBZVTFP-JOCHJYFZSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 482.5, ALogP 6.06, HBA 3, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): O=C(Nc1ccc2c(c1)CC(NS(=O)(=O)c1ccccc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: SPCXYBUWDJJYRU-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory activity against MTP using MTP transfer assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 536.58, ALogP 6.07, HBA 3, HBD 2, PSA 75.27, QED 0.31
Compound (SMILES): COc1cccc(Nc2cc(C)nc3ccccc23)c1
InChIKey: LFTMKYWQWYEXEN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.33, ALogP 4.3, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): COc1ccc2c(c1)c(OC(C)C)c(C(N)=O)[s+]2[O-]
InChIKey: VCBBOEAKKOXRTJ-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Tested for inhibition of ICAM expression by ELISA at the dose of 30 uM
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.33, ALogP 2.46, HBA 4, HBD 1, PSA 84.61, QED 0.87
Compound (SMILES): O=C(Nc1ccccn1)NC1CCCCC1
InChIKey: OXPBPFDDWFFDNE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 219.29, ALogP 2.54, HBA 2, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: UWFYSQMTEOIJJG-FDTZYFLXSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.95, ALogP 4.61, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): C#C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: WZJQHLVRMUFYHZ-KHPPLWFESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 280.2, ALogP 2.61, HBA 3, HBD 2, PSA 73.12, QED 0.38
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2ccccc2)=C(O)O1
InChIKey: NPJSKDXNSZCWBY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus 1 protease in MT-4 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 378.51, ALogP 6.11, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)/C(C#N)=C(\O)C2CC2)ccc1C(F)(F)F
InChIKey: GDHFOVCRYCPOTK-QBFSEMIESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 310.27, ALogP 3.7, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C(N)=O)cc1)=C(/O)C1CC1
InChIKey: CAKYXFAGUWRAMQ-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.28, ALogP 1.47, HBA 4, HBD 3, PSA 116.21, QED 0.44
Compound (SMILES): CC(=O)c1ccc(NC(=O)/C(C#N)=C(\O)C2CC2)cc1
InChIKey: GJZJLICYLIUVBT-YPKPFQOOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 270.29, ALogP 2.57, HBA 4, HBD 2, PSA 90.19, QED 0.38
Compound (SMILES): N#C/C(C(=O)Nc1ccc(Br)cc1)=C(/O)C1CC1
InChIKey: HNHLIPRCJMBPEN-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 307.15, ALogP 3.13, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): C=C(C)/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: BYIAZFIUMDYMEN-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 296.25, ALogP 3.56, HBA 3, HBD 2, PSA 73.12, QED 0.39
Compound (SMILES): CC(=O)N1CCCCC1CCOc1ccc(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)cc1
InChIKey: IEEUPKSLKYFCDK-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity was evaluated by measuring the displacement of [3H]OT (oxytocin) from specific binding sites in uterine tissue obtained from human
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 505.62, ALogP 4.62, HBA 5, HBD 0, PSA 79.39, QED 0.57
Compound (SMILES): C[C@H]1[C@@H]2CCN(Cc3ccccc3)[C@H]1Cc1ccccc12
InChIKey: MOUPZSHFYULSRO-QSFXBCCZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 2 using [3H]- DTG in rat liver membranes
Measurement: Ki = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 277.41, ALogP 4.24, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CCC(CO)Nc1nc(-c2ccc(Cl)cc2)nc2c1c(C)c(C)n2[C@H](C)c1ccccc1
InChIKey: LDOHATZYKZRZMM-ZZWBGTBQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor using [3H]-NECA at 30 uM
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 449, ALogP 6.16, HBA 5, HBD 2, PSA 62.97, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(I)c1
InChIKey: AYLLRTDEOAKSPR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 744.16, ALogP 5.89, HBA 3, HBD 2, PSA 89.26, QED 0.24
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)c2c(F)c(F)c(F)c(F)c2F)s1
InChIKey: DMTMOWZOMISPMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 445.35, ALogP 0.64, HBA 7, HBD 3, PSA 144.14, QED 0.26
Compound (SMILES): CC(C)(CC(=O)N1CCC[C@H]1C(=O)C1CCCC1)CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)CO
InChIKey: GSZHMPLZQUQVSY-FKBYEOEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Binding affinity to human wildype PREP assessed as binding constant by ITC analysis
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 517.67, ALogP 2.09, HBA 6, HBD 1, PSA 115.3, QED 0.5
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(Cl)cc1
InChIKey: KXJWEXFVYFDHEI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: The inhibitory concentration of compound was evaluated on Escherichia coli Thymidylate synthase
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 306.78, ALogP 3.36, HBA 5, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AQXYHKIZMZEAGF-VJDVOYKLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for its receptor binding affinity at [3H]cyclo[D-pen2,p-cl-Phe4,D-Pen5](delta receptor) to opioid receptor in guinea pig brain
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1375.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: DKSBAVQKSKSMOJ-LINUJWJFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards opioid receptor delta 1 expressed in CHO cells was determined by using [3H]DPDPE as radioligand
Measurement: Ki = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1521.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(Br)c1
InChIKey: KEMJOCDMOVTTNO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 445.16, ALogP 3.04, HBA 3, HBD 2, PSA 89.26, QED 0.43
Compound (SMILES): COc1c2ccoc2c(OC)c2oc(=O)ccc12
InChIKey: DFMAXQKDIGCMTL-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 246.22, ALogP 2.56, HBA 5, HBD 0, PSA 61.81, QED 0.65
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIKey: YAGJNFGKXDDDJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 712.38, ALogP 5.62, HBA 7, HBD 1, PSA 116.42, QED 0.25
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIKey: QVXLLSDFMNQMLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 711.4, ALogP 5.65, HBA 6, HBD 2, PSA 119.22, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: ULILDPSFFUSXJH-LBPRGKRZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 360.46, ALogP 1.09, HBA 6, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): N.N.N.N.O=P(O)(O)C(F)(F)c1ccc(COCCOCc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1
InChIKey: OPRPULUWXLKKRK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibitory activity against Protein tyrosine phosphatase SHP-1.
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 502.29, ALogP 3.87, HBA 4, HBD 4, PSA 133.52, QED 0.21
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[te]1
InChIKey: FCQJWZQRHJCJSA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (short) by [3H]- spiperone displacement.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 557.98
Compound (SMILES): O=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: HLCHESOMJVGDSJ-IHLOFXLRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 589.18, ALogP 4.56, HBA 6, HBD 2, PSA 92.15, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIKey: JMUBBCYPSJNXGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 609.47, ALogP 3.3, HBA 6, HBD 3, PSA 152.5, QED 0.37
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: WCSKQUVECCMYCW-MWRNPHMMSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 631.5, ALogP 1.59, HBA 9, HBD 2, PSA 170.65, QED 0.42
Compound (SMILES): O=Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: BBFJODMCHICIAA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin) using xanthine as substrate measured after 1 to 5 mins by spectrophotometric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 183.12, ALogP 0.82, HBA 5, HBD 2, PSA 100.67, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c1
InChIKey: GKUQPTRRGQRECK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 609.47, ALogP 3.3, HBA 6, HBD 3, PSA 152.5, QED 0.37
Compound (SMILES): C=C(COc1ccc2c3c1O[C@H]1[C@H](OCC(=C)C(=O)OC)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C(=O)OC
InChIKey: GVEQIUQAUJPICN-LPBXJGNBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of Opioid receptor delta 1 by displacing 1 nM [3H]DPDPE in guinea pig brain membrane
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 539.63, ALogP 2.47, HBA 9, HBD 1, PSA 103.76, QED 0.35
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: DUSHUSLJJMDGTE-ZJPMUUANSA-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 374.91, ALogP 4.04, HBA 3, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): N#Cc1ccc2cc(CN3CCN(c4ccccc4Cl)CC3)[nH]c2c1
InChIKey: WZJWRRMYYXEGFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2S expressed in CHO cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 350.85, ALogP 4.02, HBA 3, HBD 1, PSA 46.06, QED 0.78
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(COc2ccccc2OCc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1
InChIKey: HIVGGGVVHSLAJP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibitory activity against Protein tyrosine phosphatase SHP-1.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 550.33, ALogP 5.3, HBA 4, HBD 4, PSA 133.52, QED 0.2
Compound (SMILES): Cc1ccc(-c2[nH]c(-c3ccc(C)cc3)c3c2CCCC3)cc1
InChIKey: DVVVVMQAOUHTDD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse macrophage COX2
Measurement: IC50 = 16.71 nM (pChEMBL 7.78000020980835)
Descriptors: MW 301.43, ALogP 5.84, HBA 0, HBD 1, PSA 15.79, QED 0.61
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccccc4)CC3)c2c1
InChIKey: VHPASGHENHNLAW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2S expressed in CHO cells
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 316.41, ALogP 3.36, HBA 3, HBD 1, PSA 46.06, QED 0.81
Compound (SMILES): N#Cc1ccc2[nH]c(CN3CCN(c4ccc(Cl)cc4)CC3)cc2c1
InChIKey: WOELKTNFFNSJSS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2S expressed in CHO cells
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 350.85, ALogP 4.02, HBA 3, HBD 1, PSA 46.06, QED 0.78
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(COc2ccc(OCc3ccc(C(F)(F)P(=O)(O)O)cc3)cc2)cc1
InChIKey: ISVHAWKFOXJXLZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibitory activity against Protein tyrosine phosphatase SHP-1.
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 550.33, ALogP 5.3, HBA 4, HBD 4, PSA 133.52, QED 0.2
Compound (SMILES): Cc1cc2c3ccccc3nc-2c[nH]1
InChIKey: IBOAPZOUHUJFKH-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for rat GABA-A receptor alpha-6-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 182.23, ALogP 2.98, HBA 1, HBD 1, PSA 28.68, QED 0.57