lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)C(c2cccc(C(F)(F)F)c2)=C(c2nc3c(C(N)=O)cccc3[nH]2)C(C)(C)N1O
InChIKey: NAFNYMPDGMISHZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 444.46, ALogP 4.85, HBA 4, HBD 3, PSA 95.24, QED 0.54
Compound (SMILES): COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)ccc1OCC1=CC(C)(C)NC1(C)C
InChIKey: IORULYRGPQSLHN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 420.51, ALogP 3.8, HBA 5, HBD 3, PSA 102.26, QED 0.53
Compound (SMILES): CC1(C)NC(C)(C)c2sc(-c3nc4c(C(N)=O)cccc4[nH]3)cc21
InChIKey: JLZVGUKETWQLKR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 340.45, ALogP 3.46, HBA 4, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): CC1(C)NC(C)(C)c2cc(-c3nc4c(C(N)=O)cccc4[nH]3)ccc21
InChIKey: PHRYWTFZJOLORC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 334.42, ALogP 3.4, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): CC1(C)NC(C)(C)c2cc(-c3nc4c(C(N)=O)cccc4[nH]3)ncc21
InChIKey: JHQFDFSYYLUONC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 335.41, ALogP 2.8, HBA 4, HBD 3, PSA 96.69, QED 0.67
Compound (SMILES): COC(=O)CCNS(=O)(=O)NCCC(=O)OC
InChIKey: SFKRCTGZUXRSOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 268.29, ALogP -1.46, HBA 6, HBD 2, PSA 110.8, QED 0.52
Compound (SMILES): COC(=O)CNS(=O)(=O)NC(=O)OC(C)(C)C
InChIKey: LUFZRUXWJBVEPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 268.29, ALogP -0.48, HBA 6, HBD 2, PSA 110.8, QED 0.67
Compound (SMILES): CCCC(CCC)CN(C(=O)OC(C)(C)C)S(=O)(=O)NCCC(=O)OC
InChIKey: XITALKIEGXWISA-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 394.53, ALogP 2.84, HBA 6, HBD 1, PSA 102.01, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(-c2ccncc2)cc1
InChIKey: FIDJLZPIZGTDKT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated recombinant Eg5 assessed as inhibition ATP hydrolysis by luminescent kinase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 211.31, ALogP 4.05, HBA 1, HBD 0, PSA 12.89, QED 0.69
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCC(CNC(=O)C3CC3)(Cc3ccccc3)CC2)CC1
InChIKey: JVLHJCASAXPVIS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 487.69, ALogP 4.76, HBA 3, HBD 1, PSA 52.65, QED 0.61
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: HFDXWTVYZFIELN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 403.52, ALogP 5.38, HBA 3, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)C(=O)NCCc1ccc(OCc2ccccc2)cc1
InChIKey: ZQCOSRXPCNZYFP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 431.58, ALogP 5.1, HBA 3, HBD 1, PSA 55.4, QED 0.56
Compound (SMILES): O=C(CCC12CC3CC(CC(C3)C1)C2)C(=O)NCCc1ccc(OCc2ccccc2)cc1
InChIKey: UJKZDLWTTGZNAO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 445.6, ALogP 5.49, HBA 3, HBD 1, PSA 55.4, QED 0.49
Compound (SMILES): O=C(NCCc1ccc(OCc2ccccc2)cc1)NCCC12CC3CC(CC(C3)C1)C2
InChIKey: CTJRGNPKWPMBEO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 432.61, ALogP 5.71, HBA 2, HBD 2, PSA 50.36, QED 0.53
Compound (SMILES): COc1ccc(N(C(=O)c2ccccc2)C(C(=O)NC(C)CN(C)C)c2ccccc2F)c(OC)c1
InChIKey: MZAHUXATQGDNPE-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in HEK cells assessed as inhibition of C5a-induced calcium mobilization
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 493.58, ALogP 4.3, HBA 5, HBD 1, PSA 71.11, QED 0.46
Compound (SMILES): COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccccc2F)c(OC)c1
InChIKey: QPVXGDQEVHBJSA-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [Alexa647]C5a from human recombinant C5a receptor expressed in HEK cells by membrane binding assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 466.51, ALogP 4.88, HBA 5, HBD 1, PSA 81.01, QED 0.51
Compound (SMILES): COc1ccc(N(C(=O)c2ccccc2)C(C(=O)NC2CCCC2)c2ccccc2F)c(OC)c1
InChIKey: KUUCRERQLRLCSS-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [Alexa647]C5a from human recombinant C5a receptor expressed in HEK cells by membrane binding assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 476.55, ALogP 5.29, HBA 4, HBD 1, PSA 67.87, QED 0.48
Compound (SMILES): N#Cc1ccc(-c2cc(C(=O)Nc3ccc(N(Cc4ccccc4)Cc4ccccc4)cc3)ccc2NCCNC(=N)N)cc1
InChIKey: UATBQCTVVMMYJI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by fluorescence polarization assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 593.74, ALogP 6.58, HBA 5, HBD 5, PSA 130.06, QED 0.06
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2)C(C)C)cc1C
InChIKey: QOHQLHDTFIHJLY-FQZHYLABSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by fluorescence polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 995.2, ALogP 0.36, HBA 10, HBD 13, PSA 347.81, QED 0.03
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2)C(C)C)c(-c2ccccc2)c1
InChIKey: XALCVZJJHCSLEN-KRLHNBHHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by fluorescence polarization assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1057.27
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2)C(C)C)c(-c2cccc3ccccc23)c1
InChIKey: QOISYFGKBGZQLU-RGRNQTMXSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by fluorescence polarization assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 1107.33
Compound (SMILES): N=C(N)NCCNc1ccc(C(=O)Nc2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)cc1
InChIKey: NTEFUUDXMXONBE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by fluorescence polarization assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 492.63, ALogP 5.04, HBA 4, HBD 5, PSA 106.27, QED 0.11
Compound (SMILES): N=C(N)NCCNc1ccc(C(=O)Nc2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)cc1-c1ccccc1
InChIKey: YNCJPSNZOPUISD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by fluorescence polarization assay
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 568.73, ALogP 6.71, HBA 4, HBD 5, PSA 106.27, QED 0.07
Compound (SMILES): N=C(N)NCCNc1ccc(C(=O)Nc2ccc(N(Cc3ccc(-c4ccccc4)cc3)Cc3ccc(-c4ccccc4)cc3)cc2)cc1-c1ccccc1
InChIKey: RYRATSQAHGDCLT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by fluorescence polarization assay
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 720.92, ALogP 10.04, HBA 4, HBD 5, PSA 106.27, QED 0.04
Compound (SMILES): N=C(N)NCCNc1ccc(C(=O)Nc2ccc(N(Cc3ccc(F)cc3)Cc3ccc(F)cc3)cc2)cc1-c1ccccc1
InChIKey: BZBVQTFJBASJIS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by fluorescence polarization assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 604.71, ALogP 6.99, HBA 4, HBD 5, PSA 106.27, QED 0.06
Compound (SMILES): N=C(N)NCCNc1ccc(C(=O)Nc2ccc(N(Cc3cccc4ccccc34)Cc3cccc4ccccc34)cc2)cc1-c1ccccc1
InChIKey: OGRRBBPSFUIYFS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by fluorescence polarization assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 668.85, ALogP 9.01, HBA 4, HBD 5, PSA 106.27, QED 0.05
Compound (SMILES): CC(C)c1ccc(CN(Cc2ccc(C(C)C)cc2)c2ccc(NC(=O)c3ccc(NCCNC(=N)N)c(-c4ccccc4)c3)cc2)cc1
InChIKey: LNUJBDRKHLYUCJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by fluorescence polarization assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 652.89, ALogP 8.95, HBA 4, HBD 5, PSA 106.27, QED 0.05
Compound (SMILES): N=C(N)NCCNc1ccc(C(=O)Nc2ccc(N(Cc3ccc4ccccc4c3)Cc3ccc4ccccc4c3)cc2)cc1-c1ccccc1
InChIKey: LKOYIVKBBBEBSU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by fluorescence polarization assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 668.85, ALogP 9.01, HBA 4, HBD 5, PSA 106.27, QED 0.05
Compound (SMILES): N#Cc1ccc(CN(Cc2ccc(C#N)cc2)c2ccc(NC(=O)c3ccc(NCCNC(=N)N)c(-c4ccccc4)c3)cc2)cc1
InChIKey: VNHCEKHNZXQPKM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by fluorescence polarization assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 618.75, ALogP 6.45, HBA 6, HBD 5, PSA 153.85, QED 0.06
Compound (SMILES): CC(C)c1ccc(CN(Cc2ccc(C(C)C)cc2)c2ccc(NC(=O)c3ccc(NCCNC(=N)N)c(-c4ccc5ccccc5c4)c3)cc2)cc1
InChIKey: XQQCEWVTZYTVGA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by fluorescence polarization assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 702.95, ALogP 10.11, HBA 4, HBD 5, PSA 106.27, QED 0.04
Compound (SMILES): N#Cc1ccc(CN(Cc2ccc(C#N)cc2)c2ccc(NC(=O)c3ccc(NCCNC(=N)N)c(-c4ccc5ccccc5c4)c3)cc2)cc1
InChIKey: AFTIZHQAPQKTDC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by fluorescence polarization assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 668.81, ALogP 7.6, HBA 6, HBD 5, PSA 153.85, QED 0.05
Compound (SMILES): N=C(N)NCCNc1ccc(C(=O)Nc2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)cc1-c1ccc(-c2ccccc2)cc1
InChIKey: LWXQUUGCNQEZMB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by fluorescence polarization assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 644.82, ALogP 8.37, HBA 4, HBD 5, PSA 106.27, QED 0.05
Compound (SMILES): CC(C)c1ccc(-c2cc(C(=O)Nc3ccc(N(Cc4ccccc4)Cc4ccccc4)cc3)ccc2NCCNC(=N)N)cc1
InChIKey: MPQGHTWZUSPVKG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by fluorescence polarization assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 610.81, ALogP 7.83, HBA 4, HBD 5, PSA 106.27, QED 0.05
Compound (SMILES): N=C(N)NCCNc1ccc(C(=O)Nc2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)cc1-c1ccc2ccccc2c1
InChIKey: INRVVENBVKPKAM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by fluorescence polarization assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 618.79, ALogP 7.86, HBA 4, HBD 5, PSA 106.27, QED 0.05
Compound (SMILES): CC(C)c1ccc(CN(Cc2ccc(C(C)C)cc2)c2ccc(NC(=O)c3ccc(NC(=O)CNC(=N)N)c(-c4ccc5ccccc5c4)c3)cc2)cc1
InChIKey: SIBHQDFUCIENOA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by fluorescence polarization assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 716.93, ALogP 9.63, HBA 4, HBD 5, PSA 123.34, QED 0.06
Compound (SMILES): N#Cc1ccc(CN(Cc2ccc(C#N)cc2)c2ccc(NC(=O)c3ccc(NC(=O)CNC(=N)N)c(-c4ccc5ccccc5c4)c3)cc2)cc1
InChIKey: KUWKBPHYXGEARR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 by fluorescence polarization assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 682.79, ALogP 7.13, HBA 6, HBD 5, PSA 170.92, QED 0.07
Compound (SMILES): COc1ccc(CN2C[C@@H]3CCC(=O)[C@H]2CN3CC=C(C)C)cc1
InChIKey: VLDNLNSJMNNQDZ-PKOBYXMFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 opioid receptor in guinea pig brain by solid scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 328.46, ALogP 2.88, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: DKSXMHRSKSOZAT-MPPVSAIVSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of fluorescently tagged SMF5 from human cloned cIAP1 BIR3 expressed in Escherichia coli BL21 (DE3) by competitive fluorescence polarization assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 510.64, ALogP 3.27, HBA 4, HBD 3, PSA 90.54, QED 0.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIKey: YKDUDNBQXZHFLC-MMXROVNTSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of fluorescently tagged SMF5 from human cloned cIAP1 BIR3 expressed in Escherichia coli BL21 (DE3) by competitive fluorescence polarization assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 474.61, ALogP 2.56, HBA 4, HBD 3, PSA 90.54, QED 0.62
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@@H](C(=O)N[C@H]3CCCc4ccccc43)N2C1=O
InChIKey: YKDUDNBQXZHFLC-JRCPAZTJSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of fluorescently tagged SMF5 from human cloned cIAP1 BIR3 expressed in Escherichia coli BL21 (DE3) by competitive fluorescence polarization assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 474.61, ALogP 2.56, HBA 4, HBD 3, PSA 90.54, QED 0.62
Compound (SMILES): COc1ccccc1NC(=S)N/N=C/c1ccc(O)cc1
InChIKey: PLWQDUUWXYBUQS-MHWRWJLKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.37, ALogP 2.72, HBA 4, HBD 3, PSA 65.88, QED 0.46
Compound (SMILES): O=C(CCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: JUEXPZSBWJEDSZ-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 280.33, ALogP 3.82, HBA 4, HBD 0, PSA 55.99, QED 0.51
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Br)ccc(Cc3n[nH]c4c(C#N)cccc34)c2F)c1
InChIKey: KHGOZPBXQQRDPS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase Lys103Asn/Tyr181Cys mutant by SPA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 481.71, ALogP 6.24, HBA 4, HBD 1, PSA 85.49, QED 0.37
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Br)ccc(Cc3n[nH]c4c(N)cccc34)c2F)c1
InChIKey: GCEGOTUYYWDPTF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase Lys103Asn/Tyr181Cys mutant by SPA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 471.72, ALogP 5.95, HBA 4, HBD 2, PSA 87.72, QED 0.36
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: JOHHONWRDYKZMW-PSRPIYIESA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Displacement of fluorescently tagged SMF5 from human cloned cIAP2 BIR3 expressed in Escherichia coli BL21 (DE3) by competitive fluorescence polarization assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 524.67, ALogP 3.66, HBA 4, HBD 3, PSA 90.54, QED 0.44
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: JGSPPIYFQDHZNR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 transfected in MDCK cells assessed as increase in calcein-AM accumulation
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 512.62, ALogP 6.48, HBA 4, HBD 0, PSA 24.94, QED 0.27
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: YALDYYSVNQBATO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopaminergic D2 receptor expressed in rat C6 cells
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 460.62, ALogP 5.08, HBA 5, HBD 0, PSA 34.17, QED 0.37
Compound (SMILES): c1ccc(CNc2nc3ccccc3[nH]2)cc1
InChIKey: FXMPPQGQNSTUGE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 223.28, ALogP 3.18, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): Cc1cc(NC2CCCCC2)nc(-n2nc(C)cc2C)n1
InChIKey: USEMRPYUFJNFQN-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Potentiation of rat KCa2.2a expressed in HEK293 cells at -90 mV holding potential measured at 1 to 2 days by patch clamp electrophysiology
Measurement: EC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 285.4, ALogP 3.33, HBA 5, HBD 1, PSA 55.63, QED 0.94
Compound (SMILES): O=c1ncccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RPQZTTQVRYEKCR-WCTZXXKLSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P32320
Assay: Apparent Ki (binding affinity) was calculated for the compound against cytidine deaminase.
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 228.2, ALogP -2.15, HBA 7, HBD 3, PSA 104.81, QED 0.53
Compound (SMILES): O=C(O)CCCc1ccc(OCCN(c2ccccc2)c2nccs2)cc1
InChIKey: PCKMEEZOBNUBRO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in T-REx HEK293 cells assessed as effect on intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 382.49, ALogP 4.77, HBA 5, HBD 1, PSA 62.66, QED 0.55
Compound (SMILES): Cn1ccc2c(Cc3ccc(Br)c(Oc4cc(Cl)cc(C#N)c4)c3F)n[nH]c2c1=O
InChIKey: ZPBMUWYVRPVKAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase Lys103Asn/Tyr181Cys mutant by SPA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 487.72, ALogP 5.07, HBA 5, HBD 1, PSA 83.7, QED 0.44
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Br)ccc(Cc3n[nH]c4cnccc34)c2F)c1
InChIKey: AZARJASHNJUTBT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase Lys103Asn/Tyr181Cys mutant by SPA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 457.69, ALogP 5.77, HBA 4, HBD 1, PSA 74.59, QED 0.42
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Br)ccc(Cc3n[nH]c4nnccc34)c2F)c1
InChIKey: OHQMEDBYNUAVNE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase Lys103Asn/Tyr181Cys mutant by SPA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.68, ALogP 5.16, HBA 5, HBD 1, PSA 87.48, QED 0.46
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Br)ccc(Cc3n[nH]c4nccnc34)c2F)c1
InChIKey: QGUAKBNBIUEYCD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase Lys103Asn/Tyr181Cys mutant by SPA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 458.68, ALogP 5.16, HBA 5, HBD 1, PSA 87.48, QED 0.46
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: HPZUBMVVAGACEL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopaminergic D2 receptor expressed in rat C6 cells
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 474.65, ALogP 5.47, HBA 5, HBD 0, PSA 34.17, QED 0.33
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1cccc([N+](=O)[O-])c1O
InChIKey: SXKNMJHRHWIFCI-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.7, ALogP 3.21, HBA 5, HBD 2, PSA 101.7, QED 0.66
Compound (SMILES): CCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIKey: DIQMOLNTZYUDBX-GEALJGNFSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus thermolysin
Measurement: IC50 = 0.06397 nM (pChEMBL 10.1899995803833)
Descriptors: MW 425.53, ALogP 1.71, HBA 8, HBD 4, PSA 133.91, QED 0.35
Compound (SMILES): FC(F)(F)c1cccc2c(-c3ccccc3)n(Cc3ccccc3)nc12
InChIKey: LGRUCHCYEMOENE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 352.36, ALogP 5.77, HBA 2, HBD 0, PSA 17.82, QED 0.46
Compound (SMILES): Cc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(F)cc2)c(C)c1
InChIKey: XSNDTQOGMFODQY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 398.4, ALogP 6.53, HBA 2, HBD 0, PSA 17.82, QED 0.36
Compound (SMILES): CCc1ccc(-c2ccc(O)c(OC)c2)o1
InChIKey: NDXVNFXIIDXXNL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 218.25, ALogP 3.22, HBA 3, HBD 1, PSA 42.6, QED 0.86
Compound (SMILES): CCCCCCc1ccc(-c2ccc(O)c(OC)c2)o1
InChIKey: PHQNTQLWXSUOLC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 274.36, ALogP 4.78, HBA 3, HBD 1, PSA 42.6, QED 0.74
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZQWBOKJVVYNKTL-AUEPDCJTSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at CAR (unknown origin) transfected on HEK293T cells assessed as regulation of CYP3A4 expression incubated for 1 hrs and measured after 45 mins of shaking by chemiluminescence based dual fluorescence reporter gene assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 436.75, ALogP 6.57, HBA 5, HBD 0, PSA 38.89, QED 0.26
Compound (SMILES): CCn1c(=O)[nH]c2ccccc21
InChIKey: CXUCKELNYMZTRT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 162.19, ALogP 1.35, HBA 2, HBD 1, PSA 37.79, QED 0.67
Compound (SMILES): O=C1Nc2c(ccc(Cl)c2Cl)/C1=N\O
InChIKey: CVOUSAVHMDXCKG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 231.04, ALogP 2.12, HBA 3, HBD 2, PSA 61.69, QED 0.53
Compound (SMILES): Cc1cc(C#N)cc(Oc2ccc(Cc3n[nH]c4nnccc34)cc2Br)c1
InChIKey: YYGZQXRLQMFHDH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase Lys103Asn mutant by SPA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.27, ALogP 4.68, HBA 5, HBD 1, PSA 87.48, QED 0.52
Compound (SMILES): CC(C)C[C@H](/C=C/CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OXILFLCUDLSQBZ-WHECAKDPSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]kisspeptin-15 from human GPR54 expressed in CHO cell membrane
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 781.93, ALogP 2.94, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): CC(C)C[C@H](CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JTRIMPIOJZGKFB-XWRHLKSWSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]kisspeptin-15 from human GPR54 expressed in CHO cell membrane
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 783.95, ALogP 3.17, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): CC(C)C/C(=C\CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KYBRPVZTHIQEEP-NJGSGMGMSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]kisspeptin-15 from human GPR54 expressed in CHO cell membrane
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 781.93, ALogP 3.09, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): CC(C)C[C@H](C[C@@H](O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GCPYOJSLSJRNKG-YNJWEERUSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]kisspeptin-15 from human GPR54 expressed in CHO cell membrane
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 799.95, ALogP 2.14, HBA 7, HBD 10, PSA 257.41, QED 0.03
Compound (SMILES): CC(C)C[C@H](C[C@H](O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GCPYOJSLSJRNKG-BCJWCAIOSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]kisspeptin-15 from human GPR54 expressed in CHO cell membrane
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 799.95, ALogP 2.14, HBA 7, HBD 10, PSA 257.41, QED 0.03
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCN2CCN(c3ncccn3)CC2)c1
InChIKey: CYDGNUMWYIAVLK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopaminergic D2 receptor expressed in rat C6 cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.57, ALogP 3.86, HBA 6, HBD 0, PSA 50.72, QED 0.45
Compound (SMILES): COc1cc(F)cc(N2CCN(CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)c1
InChIKey: DKWMITGGRKWYMS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor by liquid scintillation counting
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 451.55, ALogP 3.35, HBA 6, HBD 1, PSA 62.63, QED 0.51
Compound (SMILES): COc1cc(F)cc(N2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)c1
InChIKey: KIZBUXGNTYZANG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor by liquid scintillation counting
Measurement: Ki = 1341 nM (pChEMBL 5.869999885559082)
Descriptors: MW 427.48, ALogP 2.7, HBA 7, HBD 1, PSA 83.73, QED 0.55
Compound (SMILES): Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1
InChIKey: KYWWJENKIMRJBI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from human glucocorticoid receptor by filter paper assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 422.78, ALogP 6.7, HBA 2, HBD 0, PSA 17.82, QED 0.34
Compound (SMILES): Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2F)cc1
InChIKey: NHSFDMDEDPAKNH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from human glucocorticoid receptor by filter paper assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 388.34, ALogP 6.05, HBA 2, HBD 0, PSA 17.82, QED 0.39
Compound (SMILES): Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2Cl)cc1
InChIKey: RGQJDOMXMZANLJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 404.79, ALogP 6.56, HBA 2, HBD 0, PSA 17.82, QED 0.35
Compound (SMILES): Fc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(F)cc2)cc1
InChIKey: BKPFNLPLHXLDDZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 388.34, ALogP 6.05, HBA 2, HBD 0, PSA 17.82, QED 0.39
Compound (SMILES): Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(Cl)cc2)cc1
InChIKey: IOUQCKSTQUVCIP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 404.79, ALogP 6.56, HBA 2, HBD 0, PSA 17.82, QED 0.35
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XMRPGKVKISIQBV-XWOJZHJZSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of AKR1B1 (unknown origin)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.49, ALogP 4.8, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCC1=C2[C@@H]2CCCC[C@@H]2O1
InChIKey: DJKJVWJQAVGLHJ-YPMHNXCESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of radiolabeled [Nle10]-NKA(4-10) from human NK2 receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 327.43, ALogP 1.71, HBA 6, HBD 2, PSA 76.3, QED 0.82
Compound (SMILES): COc1ccc(OC)c(CC#Cc2cnc(N)nc2N)c1
InChIKey: UVQNCTDTAXLPKN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR expressed in mouse M15 cells assessed as rate of enzyme-dependent NADPH oxidation
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 284.32, ALogP 1.25, HBA 6, HBD 2, PSA 96.28, QED 0.82
Compound (SMILES): COc1ccc(OC)c(CC#Cc2c(C)nc(N)nc2N)c1
InChIKey: OEYXETAXVXPYMF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as rate of enzyme-dependent NADPH oxidation
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 298.35, ALogP 1.56, HBA 6, HBD 2, PSA 96.28, QED 0.83
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
InChIKey: NNFDQABYXZBKRK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as rate of enzyme-dependent NADPH oxidation
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 312.37, ALogP 1.81, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): CCCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
InChIKey: VSWSZIRWLYCVMG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR expressed in mouse M15 cells assessed as rate of enzyme-dependent NADPH oxidation
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 326.4, ALogP 2.2, HBA 6, HBD 2, PSA 96.28, QED 0.82
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)c(OC)c(OC)c1
InChIKey: VPNXKXUNASBBLU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as rate of enzyme-dependent NADPH oxidation
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 342.4, ALogP 1.82, HBA 7, HBD 2, PSA 105.51, QED 0.8
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCCN2CCN(c3ncccn3)CC2)c1
InChIKey: KBVKGDXJIDQBBH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 transfected in MDCK cells assessed as increase in calcein-AM accumulation
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 446.6, ALogP 4.25, HBA 6, HBD 0, PSA 50.72, QED 0.41
Compound (SMILES): COc1cccc(CCc2ccccc2OCCN2CCN(C)CC2)c1
InChIKey: QNUFXAULMIMQGB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 transfected in MDCK cells assessed as increase in calcein-AM accumulation
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 354.49, ALogP 3.11, HBA 4, HBD 0, PSA 24.94, QED 0.73
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc3c(c2)CCCN3Cc2ccccc2)cc1
InChIKey: PGFSLUFAZXXCPT-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at adrenergic beta-3 receptor in human SK-N-MC cells
Measurement: EC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 446.59, ALogP 4.22, HBA 5, HBD 2, PSA 53.96, QED 0.43
Compound (SMILES): Fc1cc(Cl)ccc1Cn1nc2c(C(F)(F)F)cccc2c1-c1ccc(Cl)cc1
InChIKey: KXXPROPFBQVDKT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 439.24, ALogP 7.22, HBA 2, HBD 0, PSA 17.82, QED 0.31
Compound (SMILES): Fc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(Cl)cc2)c(Cl)c1
InChIKey: IQTBHLOUVIJISQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 439.24, ALogP 7.22, HBA 2, HBD 0, PSA 17.82, QED 0.31
Compound (SMILES): FC(F)(F)c1cccc2c(-c3ccc(Cl)cc3)n(Cc3ccccc3Cl)nc12
InChIKey: DTDVBYRJYQLMSF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 421.25, ALogP 7.08, HBA 2, HBD 0, PSA 17.82, QED 0.35
Compound (SMILES): Fc1ccccc1Cn1nc2c(C(F)(F)F)cccc2c1-c1ccc(Cl)cc1
InChIKey: LMEZNWUTYWBWHN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 404.79, ALogP 6.56, HBA 2, HBD 0, PSA 17.82, QED 0.35
Compound (SMILES): FC(F)(F)c1ccccc1Cn1nc2c(C(F)(F)F)cccc2c1-c1ccc(Cl)cc1
InChIKey: CDLBQZJYZMCUBN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 454.8, ALogP 7.44, HBA 2, HBD 0, PSA 17.82, QED 0.29
Compound (SMILES): NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)P(=O)(O)O
InChIKey: FBFSIBXOKRUJPP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 686.95, ALogP 4, HBA 4, HBD 4, PSA 113.01, QED 0.28
Compound (SMILES): Cc1cc(NC(=O)P(=O)(O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: AKEHDUZHUGHYIV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 379.35, ALogP 4.63, HBA 4, HBD 4, PSA 116.09, QED 0.56
Compound (SMILES): Cc1cc(Cc2c(C)cc(OCP(=O)(O)O)cc2C)ccc1O
InChIKey: OYZZBRHSILKBDZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay
Measurement: Ki = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 336.32, ALogP 3.42, HBA 3, HBD 3, PSA 86.99, QED 0.73
Compound (SMILES): CCc1cc(Cc2c(C)cc(OCP(=O)(O)O)cc2C)ccc1O
InChIKey: WSVRWYNJPONDQC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay
Measurement: Ki = 9.72 nM (pChEMBL 8.010000228881836)
Descriptors: MW 350.35, ALogP 3.68, HBA 3, HBD 3, PSA 86.99, QED 0.69
Compound (SMILES): N#Cc1cccc(B(O)O)c1
InChIKey: XDBHWPLGGBLUHH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH assessed as [3H]arachidonoylethanolamide hydrolysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 146.94
Compound (SMILES): COc1cccc(B(O)O)c1
InChIKey: NLLGFYPSWCMUIV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH assessed as [3H]arachidonoylethanolamide hydrolysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 151.96
Compound (SMILES): N#Cc1ccc(B(O)O)cc1
InChIKey: CEBAHYWORUOILU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of full length human C-terminal 6-His-tagged ATXbeta using FS-3 as substrate preincubated for 20 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 146.94
Compound (SMILES): OB(O)c1ccc(-c2ccccc2)cc1
InChIKey: XPEIJWZLPWNNOK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 198.03
Compound (SMILES): CCCCCCCCCc1ccc(B(O)O)cc1
InChIKey: VONVJOGSLHAKOX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 248.17
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(Cl)cc1
InChIKey: CERLGXAGGNYXLC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 271.71, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cccc(OC)c1OC
InChIKey: BEYOXOOPPQSKDD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as rate of enzyme-dependent NADPH oxidation
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 312.37, ALogP 1.81, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1ccccc1
InChIKey: LZRXPKDKRFTIGM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as rate of enzyme-dependent NADPH oxidation
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 252.32, ALogP 1.8, HBA 4, HBD 2, PSA 77.82, QED 0.8
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCCN2CCN(C)CC2)c1
InChIKey: WQAMGHLLODCQBL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 transfected in MDCK cells assessed as increase in calcein-AM accumulation
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 382.55, ALogP 3.89, HBA 4, HBD 0, PSA 24.94, QED 0.58
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCN2CCc3ccccc3C2)c1
InChIKey: APPBBNWLWVQQTF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 transfected in MDCK cells assessed as increase in calcein-AM accumulation
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 401.55, ALogP 5.31, HBA 3, HBD 0, PSA 21.7, QED 0.45
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCCN2CCc3ccccc3C2)c1
InChIKey: OPXRSVLLXLRXFI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 transfected in MDCK cells assessed as increase in calcein-AM accumulation
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 415.58, ALogP 5.7, HBA 3, HBD 0, PSA 21.7, QED 0.4
Compound (SMILES): FC(F)(F)c1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(Cl)cc2)cc1
InChIKey: QHHCUPZYBPJZNN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 3101 nM (pChEMBL 5.510000228881836)
Descriptors: MW 454.8, ALogP 7.44, HBA 2, HBD 0, PSA 17.82, QED 0.29
Compound (SMILES): Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1
InChIKey: BAFKRPOFIYPKBQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 402.06, ALogP 6.67, HBA 4, HBD 0, PSA 44.24, QED 0.49
Compound (SMILES): Cc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(-c2ccccc2)c1
InChIKey: GDGHGXAILIZPNP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 398.39, ALogP 4.78, HBA 3, HBD 3, PSA 86.99, QED 0.52
Compound (SMILES): CCC(C)c1cc(Cc2c(C)cc(OCP(=O)(O)O)cc2C)ccc1O
InChIKey: ZCRZEYDIVWIVCV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay
Measurement: Ki = 6.64 nM (pChEMBL 8.180000305175781)
Descriptors: MW 378.41, ALogP 4.63, HBA 3, HBD 3, PSA 86.99, QED 0.61
Compound (SMILES): COc1cc(OCP(=O)(O)O)cc(OC)c1Cc1ccc(O)c(C(C)C)c1
InChIKey: XPRFBHXIZHHZHD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 396.38, ALogP 3.64, HBA 5, HBD 3, PSA 105.45, QED 0.59