lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-FJNFOTEGSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccc(C(=O)N(C)C)cc3Cl)sc1-2
InChIKey: GHUICRRPTSLMIY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 498, ALogP 4.34, HBA 5, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3cc(C(=O)N(C)C)ccc3Cl)sc1-2
InChIKey: DQUCUUWRHZZMNA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 498, ALogP 4.34, HBA 5, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): CCN([C@@H]1CCN([C@@H](C)c2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cccs2)n[nH]c1-c1cnccn1
InChIKey: BEGIUPJPMZYKLX-RBBKRZOGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 551.74, ALogP 4.13, HBA 7, HBD 2, PSA 107.11, QED 0.29
Compound (SMILES): CCN([C@@H]1CCN(C(C)c2ccc(F)cc2)C1)S(=O)(=O)NCCc1c(-c2cccs2)n[nH]c1-c1cnccn1
InChIKey: XDQSDBOCBATCPK-AVKWCDSFSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LO expressed in CHO cells by cell-based assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 569.73, ALogP 4.27, HBA 7, HBD 2, PSA 107.11, QED 0.28
Compound (SMILES): CCCC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(=O)CCC
InChIKey: JLLOYYUTCOWKHA-ZVLAZMDXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 612.89, ALogP 8.91, HBA 5, HBD 1, PSA 89.9, QED 0.23
Compound (SMILES): COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@H](O)[C@]4(C[C@@H]5C[C@]67CC(=O)O[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@H]58)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23
InChIKey: YPRWDJLQPBDJAW-HHVNBPBNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by colorimetric Ellman's assay
Measurement: IC50 = 16255.49 nM (pChEMBL 4.789999961853027)
Descriptors: MW 732.88, ALogP 3.69, HBA 11, HBD 2, PSA 113.04, QED 0.44
Compound (SMILES): COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@]4(C[C@@H]5C[C@]67CCO[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@H]58)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23
InChIKey: IWNZQRZTZRLAFI-AYMQSLGUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by colorimetric Ellman's assay
Measurement: IC50 = 7726.81 nM (pChEMBL 5.110000133514404)
Descriptors: MW 702.9, ALogP 4.84, HBA 9, HBD 1, PSA 75.74, QED 0.44
Compound (SMILES): COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@]4(C[C@@H]5C[C@]67CC(=O)O[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@H]58)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23
InChIKey: RTWXKEHPBLKFOG-DWQSJKKASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by colorimetric Ellman's assay
Measurement: IC50 = 20230.19 nM (pChEMBL 4.690000057220459)
Descriptors: MW 716.88, ALogP 4.37, HBA 10, HBD 1, PSA 92.81, QED 0.45
Compound (SMILES): COC(=O)c1cc2c(OCc3ccccc3)cc(N)cc2[nH]1
InChIKey: NBZWXYFEPDOJNW-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Competitive inhibition of Mycobacterium tuberculosis pantothenate synthetase using beta-alanine by Dixon plot analysis
Measurement: Ki = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 296.33, ALogP 3.12, HBA 4, HBD 2, PSA 77.34, QED 0.57
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RWNHLTKFBKYDOJ-JEERONPWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in insect cells assessed as decrease in production of 5-HPETE and 5-HETE using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins in dark by ferric ion oxidation-xylenol orange method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 488.71, ALogP 5.18, HBA 4, HBD 4, PSA 97.99, QED 0.4
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1c(F)cccc1Cl
InChIKey: CDLLYPQXLGNEQR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 429.66, ALogP 6.5, HBA 4, HBD 1, PSA 64.36, QED 0.51
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1CC(=O)NCc1ccc(OCC(F)(F)F)nc1
InChIKey: SOEIDCOJJGHLKZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 474.27, ALogP 5.15, HBA 5, HBD 1, PSA 77.25, QED 0.51
Compound (SMILES): NC1CC1c1cccc(OCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)c1
InChIKey: DTPSXFMGMQOVTG-STEQJIOHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal His-tagged human LSD-1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate peroxidase-coupled assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 443.55, ALogP 3.39, HBA 4, HBD 3, PSA 93.45, QED 0.45
Compound (SMILES): NC1CC1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: FFYGOYSNGFPHEN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Mus musculus
UniProt: Q3UXZ9
Assay: Biological Assay: Human recombinant MAO A and MAO B were expressed in Pichia pastoris and purified as published (Binda C, et al., Proc. Natl. Acad. Sci. USA 100: 9750-9755, 2003) Inhibition assays and Ki values were measured using kynuramine (MAO A) and benzylamine (MAO B) as substrates at pH 7.5 according to published procedures (Binda C, et al., Proc. Natl. Acad. Sci. USA 100: 9750-9755, 2003). Mouse recombinant LSD2 was expressed in E. coli and purified as described (Karytinos A, et al., J. Biol. Chem. 284:17775-17782, 2009). Human recombinant LSD1/CoREST were expressed in E. coli as separate proteins and co-purified following previously reported procedures (Forneris F, et al. Trends Biochem Sci 33:181-189, 2008). Enzymatic activities and inhibition assays with both demethylases were carried out at pH 7.5-8.0 using a methylated H3 peptide (Forneris F, et al., J. Biol. Chem. 282: 20070-20074 2007, Karytinos A, et al., J. Biol. Chem. 284:17775-17782, 2009).
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: HDVDLEPVLVTECB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): NC1CC1c1c(F)c(F)c(F)c(F)c1F
InChIKey: NZZZWLLBMMVQQY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of hexahistidine-tagged human LSD1 (172 to 833 residues) expressed in Escherichia coli Rosetta (DE3) cells using H3K4me2 peptide as substrate by peroxidase-coupled method
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 223.14, ALogP 2.2, HBA 1, HBD 1, PSA 26.02, QED 0.44
Compound (SMILES): NC1CC1c1cccc(F)c1OCc1ccccc1
InChIKey: UQQFXBLESPXLHL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in expressed in baculovirus infected BTI insect cells using tyramine as substrate by peroxidase-coupled method
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 257.31, ALogP 3.22, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: SNZBTOXJQFMTHW-BOYDWSSTSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using methylated H3-K4 peptide as substrate by peroxidase-coupled assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 2257.66
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1
InChIKey: JKSUUZMNWGEVRC-VAMGGRTRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes
Measurement: Ki = 0.769 nM (pChEMBL 9.109999656677246)
Descriptors: MW 327.42, ALogP 2.15, HBA 4, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: HAYBKCHPEBZNGW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of sirtuin 2 (unknown origin)
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 403.46, ALogP 3.41, HBA 5, HBD 1, PSA 109.62, QED 0.61
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: BFKQGONXAXKHCP-HNNXBMFYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 428.39
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1cccc(S(N)(=O)=O)c1
InChIKey: KHEKLRCBSFUPKA-HNNXBMFYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 428.39
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: BSLLPDRHBMPCGY-INIZCTEOSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 442.42
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: YZLFDBFTAQXFAO-KRWDZBQOSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 456.44
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: JFNJAYDQURBFSB-AWEZNQCLSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 462.83
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1F
InChIKey: IOLGNTHYQLSUFG-AWEZNQCLSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.38
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1Br
InChIKey: QTJWISAXIMPDJY-AWEZNQCLSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 507.29
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DYYGPMWHPGKTMS-QFIPXVFZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 597.59
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: AGKWFZNWRYRSEV-QHCPKHFHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 611.62
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: RICZHSKONHYBRV-HNNXBMFYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 591.57
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccccc2)cc1
InChIKey: WCHLHTXYKWJEJW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant SIRT3 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 308.36, ALogP 2.27, HBA 3, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: HEKJYZZSCQBJGB-UNOMPAQXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant KDAC6
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 445.43, ALogP 4.98, HBA 6, HBD 1, PSA 126.25, QED 0.34
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(CCn3c(NC(=O)c4ccc(C(F)(F)F)cc4)nc4cc(C(=O)O)ccc43)cc2)cc1
InChIKey: OWNQZZTXPWICRQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (685 to 1000) (unknown origin) expressed in Escherichia coli BL21 assessed as reduction of H3K9me2 level by DELFIA assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 603.55, ALogP 6.48, HBA 7, HBD 2, PSA 119.75, QED 0.15
Compound (SMILES): Cc1c(Cl)cccc1Oc1cccn2c(C3CCCCCC3)nnc12
InChIKey: IRIKJKKNAULMJL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 355.87, ALogP 5.92, HBA 4, HBD 0, PSA 39.42, QED 0.55
Compound (SMILES): Cc1c(Cl)cccc1Oc1cccn2c(C34CCC(CC3)C4)nnc12
InChIKey: IDIWWKULEMAKJZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 353.85, ALogP 5.32, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): COC1(c2nnc3c(Oc4cccc(Cl)c4C)cccn23)CCCCCC1
InChIKey: GNIMESYUUSFCOQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 385.9, ALogP 5.68, HBA 5, HBD 0, PSA 48.65, QED 0.54
Compound (SMILES): COC12CC3CC(C1)CC(c1nnc4c(Oc5cccc(Cl)c5C)cccn14)(C3)C2
InChIKey: QEBHYWPLCVDWCM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 423.94, ALogP 5.72, HBA 5, HBD 0, PSA 48.65, QED 0.54
Compound (SMILES): Cc1c(Cl)cccc1Oc1cccn2c([C@]34CCC(C[C@H]3O)C4(C)C)nnc12
InChIKey: HDTFLZKXPWINMP-NKEUZDSBSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 397.91, ALogP 4.92, HBA 5, HBD 1, PSA 59.65, QED 0.68
Compound (SMILES): Cc1c(Cl)cccc1Oc1cccn2c(CC3CC4CCC3C4)nnc12
InChIKey: JQYYWVQHGKKNJP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 367.88, ALogP 5.46, HBA 4, HBD 0, PSA 39.42, QED 0.61
Compound (SMILES): Cc1c(Cl)cccc1Oc1cccn2c(C34CCC(F)(CC3)CC4)nnc12
InChIKey: HMCOQCLLADVXDN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 385.87, ALogP 5.8, HBA 4, HBD 0, PSA 39.42, QED 0.57
Compound (SMILES): Cc1c(Cl)cccc1Oc1cccn2c(C34CCC(O)(CC3)CC4)nnc12
InChIKey: BAGSDLHAZBBSOF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.88, ALogP 4.82, HBA 5, HBD 1, PSA 59.65, QED 0.7
Compound (SMILES): CC(C)(N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)cc2)C1
InChIKey: NIFJWDNQUGBNEW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP 2D6
Measurement: IC50 > 8900 nM (pChEMBL 5.051000118255615)
Descriptors: MW 411.46, ALogP 3.65, HBA 5, HBD 2, PSA 76.18, QED 0.69
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccccn1)c(=O)n2Cc1c(F)cccc1F
InChIKey: GAQYSUJKGLPTKB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed in CHO cells after 60 mins by X-ray counter in presence of 40% fetal bovine serum
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 636.68, ALogP 4.36, HBA 10, HBD 2, PSA 119.72, QED 0.21
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccc(C)cn1)c(=O)n2Cc1c(F)cccc1F
InChIKey: HCJYDJMLQMLSAN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO cells assessed as inhibition of GnRH-induced arachidonic acid release using [5,6,8,9,11,12,14,15-3H]arachidonic acid preincubated for 15 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 650.71, ALogP 4.67, HBA 10, HBD 2, PSA 119.72, QED 0.2
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccc(OC)cc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: CNDRKNVYBJEVFY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO cells assessed as inhibition of GnRH-induced arachidonic acid release using [5,6,8,9,11,12,14,15-3H]arachidonic acid preincubated for 15 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 665.72, ALogP 4.98, HBA 10, HBD 2, PSA 116.06, QED 0.18
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccc(OC)nc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: IDQKFYZNDFRPKP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO cells assessed as inhibition of GnRH-induced arachidonic acid release using [5,6,8,9,11,12,14,15-3H]arachidonic acid preincubated for 15 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 666.71, ALogP 4.37, HBA 11, HBD 2, PSA 128.95, QED 0.19
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccc(OC)nn1)c(=O)n2Cc1c(F)cccc1F
InChIKey: HWPZRJVNQZIXSF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO cells assessed as inhibition of GnRH-induced arachidonic acid release using [5,6,8,9,11,12,14,15-3H]arachidonic acid preincubated for 15 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 667.7, ALogP 3.77, HBA 12, HBD 2, PSA 141.84, QED 0.19
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: DUZGTINKFAHXDT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO cells assessed as inhibition of GnRH-induced arachidonic acid release using [5,6,8,9,11,12,14,15-3H]arachidonic acid preincubated for 15 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 622.65, ALogP 4.36, HBA 10, HBD 2, PSA 119.72, QED 0.23
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: AOMXMOCNKJTRQP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO cells assessed as inhibition of GnRH-induced arachidonic acid release using [5,6,8,9,11,12,14,15-3H]arachidonic acid preincubated for 15 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 623.64, ALogP 3.75, HBA 11, HBD 2, PSA 132.61, QED 0.24
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CC1
InChIKey: PHOKPCGYGFVDFG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor by functional assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 320.46, ALogP 3.54, HBA 4, HBD 0, PSA 51.96, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nc(C)cc(O)n2)cc1
InChIKey: NZVOKXQPGIDGBV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 317.37, ALogP 2.42, HBA 6, HBD 2, PSA 92.18, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nccc(C)n2)cc1
InChIKey: CIRYLVAQJQBNQO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.37, ALogP 2.72, HBA 5, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): COc1cc(C)nc(SCC(=O)c2ccc(NC(C)=O)cc2)n1
InChIKey: XIMLQEFHZGPEAB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.4, ALogP 2.73, HBA 6, HBD 1, PSA 81.18, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1
InChIKey: IEFMPTCWLPFBLK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.4, ALogP 3.03, HBA 5, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2cccc(O)c2)cc1
InChIKey: ZKJBOQRBWXMBRK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.37, ALogP 3.33, HBA 4, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(C(=O)COc2nc(C)cc(O)n2)cc1
InChIKey: IYHJPCSJWTYWLB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.3, ALogP 1.71, HBA 6, HBD 2, PSA 101.41, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(C(=O)COc2cc(C)cc(O)n2)cc1
InChIKey: SNILZMZTNVWFRS-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.31, ALogP 2.32, HBA 5, HBD 2, PSA 88.52, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(CSc2nc(C)cc(O)n2)cc1
InChIKey: ADGPHPSNLKLQDU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.36, ALogP 2.74, HBA 5, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(C(O)CSc2nc(C)cc(O)n2)cc1
InChIKey: ONYHRCLBDDLZNZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.39, ALogP 2.27, HBA 6, HBD 3, PSA 95.34, QED 0.58
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccccc2)n1
InChIKey: LDUQCWSKGSQRBH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.32, ALogP 2.47, HBA 5, HBD 1, PSA 63.08, QED 0.52
Compound (SMILES): CC(=O)N(C)c1ccc(C(=O)CSc2nc(C)cc(O)n2)cc1
InChIKey: AQXNOPHVPVYVTH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.4, ALogP 2.45, HBA 6, HBD 1, PSA 83.39, QED 0.51
Compound (SMILES): Cc1cc(S(=O)(=O)O)c(S(=O)(=O)O)cc1N1N=C(C(=O)O)CC1=O
InChIKey: SEYODHVKSAPCBO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Competitive inhibition at SHP2 catalytic domain assessed as inhibition of pNPP to p-nitrophenol conversion by spectrophotometry
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 378.34, ALogP -0.33, HBA 7, HBD 3, PSA 178.71, QED 0.59
Compound (SMILES): N#Cc1ccccc1Oc1ccc(C(=O)NCc2ccncc2)cc1
InChIKey: SPHCZZBTYLIKMU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.36, ALogP 3.68, HBA 4, HBD 1, PSA 75.01, QED 0.77
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1
InChIKey: FEOIBPWKGPFSTB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 substrate
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 453.54, ALogP 3.61, HBA 5, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): O=C(NCc1ccncn1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: YNSKBMXZDCLQIV-MHZLTWQESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 3.01, HBA 6, HBD 2, PSA 87.58, QED 0.58
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-FJNFOTEGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccc(C(=O)N(C)C)cc3Cl)sc1-2
InChIKey: GHUICRRPTSLMIY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 498, ALogP 4.34, HBA 5, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3cc(C(=O)N(C)C)ccc3Cl)sc1-2
InChIKey: DQUCUUWRHZZMNA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Apparent binding affinity to PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 498, ALogP 4.34, HBA 5, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RWNHLTKFBKYDOJ-JEERONPWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in baculovirus infected sf21 cells assessed as decrease in PGE2 formation using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by LC-MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 488.71, ALogP 5.18, HBA 4, HBD 4, PSA 97.99, QED 0.4
Compound (SMILES): NC1CC1c1cccc(OCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)c1
InChIKey: DTPSXFMGMQOVTG-STEQJIOHSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of recombinant human LSD2 using H3K4 peptide as substrate assessed as decrease in H3K4 demethylation after 1 hr by mass spectroscopic analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 443.55, ALogP 3.39, HBA 4, HBD 3, PSA 93.45, QED 0.45
Compound (SMILES): NC1CC1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: FFYGOYSNGFPHEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Human recombinant MAO A and MAO B were expressed in Pichia pastoris and purified as published (Binda C, et al., Proc. Natl. Acad. Sci. USA 100: 9750-9755, 2003) Inhibition assays and Ki values were measured using kynuramine (MAO A) and benzylamine (MAO B) as substrates at pH 7.5 according to published procedures (Binda C, et al., Proc. Natl. Acad. Sci. USA 100: 9750-9755, 2003). Mouse recombinant LSD2 was expressed in E. coli and purified as described (Karytinos A, et al., J. Biol. Chem. 284:17775-17782, 2009). Human recombinant LSD1/CoREST were expressed in E. coli as separate proteins and co-purified following previously reported procedures (Forneris F, et al. Trends Biochem Sci 33:181-189, 2008). Enzymatic activities and inhibition assays with both demethylases were carried out at pH 7.5-8.0 using a methylated H3 peptide (Forneris F, et al., J. Biol. Chem. 282: 20070-20074 2007, Karytinos A, et al., J. Biol. Chem. 284:17775-17782, 2009).
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: HDVDLEPVLVTECB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): NC1CC1c1c(F)c(F)c(F)c(F)c1F
InChIKey: NZZZWLLBMMVQQY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate assessed as inhibition constant by peroxidase-coupled reaction assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 223.14, ALogP 2.2, HBA 1, HBD 1, PSA 26.02, QED 0.44
Compound (SMILES): NC1CC1c1cccc(F)c1OCc1ccccc1
InChIKey: UQQFXBLESPXLHL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of hexahistidine-tagged human LSD1 (172 to 833 residues) expressed in Escherichia coli Rosetta (DE3) cells using H3K4me2 peptide as substrate by peroxidase-coupled method
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 257.31, ALogP 3.22, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: SNZBTOXJQFMTHW-BOYDWSSTSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to human KDM1A (514 to 2499 residues) expressed in Escherichia coli Rosetta 2 assessed as dissociation constant by SPR Biosensor assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 2257.66
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1
InChIKey: JKSUUZMNWGEVRC-VAMGGRTRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes
Measurement: Ki = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 327.42, ALogP 2.15, HBA 4, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: BFKQGONXAXKHCP-HNNXBMFYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human full length cytosolic isoform of carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 428.39
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1cccc(S(N)(=O)=O)c1
InChIKey: KHEKLRCBSFUPKA-HNNXBMFYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human full length cytosolic isoform of carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 428.39
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: BSLLPDRHBMPCGY-INIZCTEOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human full length cytosolic isoform of carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 442.42
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: YZLFDBFTAQXFAO-KRWDZBQOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human full length cytosolic isoform of carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 456.44
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: JFNJAYDQURBFSB-AWEZNQCLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human full length cytosolic isoform of carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 462.83
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1F
InChIKey: IOLGNTHYQLSUFG-AWEZNQCLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human full length cytosolic isoform of carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 446.38
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1Br
InChIKey: QTJWISAXIMPDJY-AWEZNQCLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human full length cytosolic isoform of carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 507.29
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DYYGPMWHPGKTMS-QFIPXVFZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human full length cytosolic isoform of carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 597.59
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: AGKWFZNWRYRSEV-QHCPKHFHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human full length cytosolic isoform of carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 611.62
Compound (SMILES): CCB(CC)OC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: RICZHSKONHYBRV-HNNXBMFYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human full length cytosolic isoform of carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 591.57
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccccc2)cc1
InChIKey: WCHLHTXYKWJEJW-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 using ZK(suc)A substrate after 1 hr by homogeneous fluorescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 308.36, ALogP 2.27, HBA 3, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: HEKJYZZSCQBJGB-UNOMPAQXSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human KAT3B (1287 to 1673 residues) using histone H3 peptide and [3H]-acetyl-coA as substrates incubated for 1 hrs by liquid scintillation counter analysis
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 445.43, ALogP 4.98, HBA 6, HBD 1, PSA 126.25, QED 0.34
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(CCn3c(NC(=O)c4ccc(C(F)(F)F)cc4)nc4cc(C(=O)O)ccc43)cc2)cc1
InChIKey: OWNQZZTXPWICRQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43463
Assay: Inhibition of SUV39H1 (unknown origin) by DELFIA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 603.55, ALogP 6.48, HBA 7, HBD 2, PSA 119.75, QED 0.15
Compound (SMILES): Cc1c(Cl)cccc1Oc1cccn2c(C34CCC(O)(CC3)CC4)nnc12
InChIKey: BAGSDLHAZBBSOF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD-2
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.88, ALogP 4.82, HBA 5, HBD 1, PSA 59.65, QED 0.7
Compound (SMILES): CC(C)(N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)cc2)C1
InChIKey: NIFJWDNQUGBNEW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP 2C9
Measurement: IC50 > 8900 nM (pChEMBL 5.051000118255615)
Descriptors: MW 411.46, ALogP 3.65, HBA 5, HBD 2, PSA 76.18, QED 0.69
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccccn1)c(=O)n2Cc1c(F)cccc1F
InChIKey: GAQYSUJKGLPTKB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO cells assessed as inhibition of GnRH-induced arachidonic acid release using [5,6,8,9,11,12,14,15-3H]arachidonic acid preincubated for 15 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 636.68, ALogP 4.36, HBA 10, HBD 2, PSA 119.72, QED 0.21
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccc(C)cn1)c(=O)n2Cc1c(F)cccc1F
InChIKey: HCJYDJMLQMLSAN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed in CHO cells after 60 mins by X-ray counter
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 650.71, ALogP 4.67, HBA 10, HBD 2, PSA 119.72, QED 0.2
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccc(OC)cc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: CNDRKNVYBJEVFY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed in CHO cells after 60 mins by X-ray counter
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 665.72, ALogP 4.98, HBA 10, HBD 2, PSA 116.06, QED 0.18
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccc(OC)nc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: IDQKFYZNDFRPKP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed in CHO cells after 60 mins by X-ray counter
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 666.71, ALogP 4.37, HBA 11, HBD 2, PSA 128.95, QED 0.19
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccc(OC)nn1)c(=O)n2Cc1c(F)cccc1F
InChIKey: HWPZRJVNQZIXSF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed in CHO cells after 60 mins by X-ray counter
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 667.7, ALogP 3.77, HBA 12, HBD 2, PSA 141.84, QED 0.19
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: DUZGTINKFAHXDT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed in CHO cells after 60 mins by X-ray counter
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 622.65, ALogP 4.36, HBA 10, HBD 2, PSA 119.72, QED 0.23
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: AOMXMOCNKJTRQP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed in CHO cells after 60 mins by X-ray counter
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 623.64, ALogP 3.75, HBA 11, HBD 2, PSA 132.61, QED 0.24
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CC1
InChIKey: PHOKPCGYGFVDFG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 320.46, ALogP 3.54, HBA 4, HBD 0, PSA 51.96, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nc(C)cc(O)n2)cc1
InChIKey: NZVOKXQPGIDGBV-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 317.37, ALogP 2.42, HBA 6, HBD 2, PSA 92.18, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nccc(C)n2)cc1
InChIKey: CIRYLVAQJQBNQO-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.37, ALogP 2.72, HBA 5, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): COc1cc(C)nc(SCC(=O)c2ccc(NC(C)=O)cc2)n1
InChIKey: XIMLQEFHZGPEAB-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.4, ALogP 2.73, HBA 6, HBD 1, PSA 81.18, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1
InChIKey: IEFMPTCWLPFBLK-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.4, ALogP 3.03, HBA 5, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2cccc(O)c2)cc1
InChIKey: ZKJBOQRBWXMBRK-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.37, ALogP 3.33, HBA 4, HBD 2, PSA 66.4, QED 0.66