lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cc(F)ccc1NC(=O)C=Cc1cnn(CC=Cc2ccccc2)c1
InChIKey: BLVQHYHDYFTPDV-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length C-terminal His-tagged HDAC3 (unknown origin)/N-terminal GST-tagged NCoR2 (unknown origin) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 362.41, ALogP 3.97, HBA 4, HBD 2, PSA 72.94, QED 0.51
Compound (SMILES): Nc1cc(F)ccc1NC(=O)C=Cc1cnn(CC=Cc2ccccc2)c1
InChIKey: BLVQHYHDYFTPDV-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length C-terminal His-tagged HDAC3 (unknown origin)/N-terminal GST-tagged NCoR2 (unknown origin) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 1 hrs followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 362.41, ALogP 3.97, HBA 4, HBD 2, PSA 72.94, QED 0.51
Compound (SMILES): Nc1cc(F)ccc1NC(=O)C=Cc1cnn(CC=Cc2ccccc2)c1
InChIKey: BLVQHYHDYFTPDV-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length C-terminal His-tagged HDAC3 (unknown origin)/N-terminal GST-tagged NCoR2 (unknown origin) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 2 hrs followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 362.41, ALogP 3.97, HBA 4, HBD 2, PSA 72.94, QED 0.51
Compound (SMILES): Cc1nnn(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(CCS(C)(=O)=O)C2=O
InChIKey: CRXLTFMRKJYPQQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 459.5, ALogP 1.73, HBA 8, HBD 0, PSA 107.28, QED 0.53
Compound (SMILES): C[C@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIKey: GAONFNHSQRTFJA-SNVBAGLBSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 329.2, ALogP 3.63, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(C)(C)C)cc1
InChIKey: GXUKQNHVGSQLDF-PFLUJNLJSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Displacement of (2S,4R)-N-(4-bromobenzyl)-4-hydroxy-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide from VBC E3 ligase (unknown origin) binary complex by 19F NMR assay
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1135.42
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)C3NC2=NC3C=CC=C(OC(F)(F)F)C3=N2)n1
InChIKey: ORAIOKXZWONRGK-KCXRBIIJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as decrease in total Abeta42 levels
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 424.45, ALogP 2.82, HBA 8, HBD 1, PSA 75, QED 0.81
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)C3NC2=NC3C=CC=C(c4ccc(F)c(F)c4F)C3=N2)n1
InChIKey: VOROBJLBTJUGCC-GKMUEVJASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as decrease in total Abeta42 levels
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 470.52, ALogP 3.9, HBA 7, HBD 1, PSA 65.77, QED 0.69
Compound (SMILES): C[C@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIKey: GAONFNHSQRTFJA-SNVBAGLBSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 329.2, ALogP 3.63, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(C)(C)C)cc1
InChIKey: GXUKQNHVGSQLDF-PFLUJNLJSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Displacement of (2S,4R)-N-(4-bromobenzyl)-4-hydroxy-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide from VBC E3 ligase (unknown origin) binary complex assessed as inhibition constant by 19F NMR assay
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1135.42
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)C3NC2=NC3C=CC=C(OC(F)(F)F)C3=N2)n1
InChIKey: ORAIOKXZWONRGK-KCXRBIIJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as decrease in free Abeta42 levels
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.45, ALogP 2.82, HBA 8, HBD 1, PSA 75, QED 0.81
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)C3NC2=NC3C=CC=C(c4ccc(F)c(F)c4F)C3=N2)n1
InChIKey: VOROBJLBTJUGCC-GKMUEVJASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as decrease in free Abeta42 levels
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 470.52, ALogP 3.9, HBA 7, HBD 1, PSA 65.77, QED 0.69
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cnc(C)cc2C)c2ncn(C(C)C)c2n1)[C@H](C)O
InChIKey: DLPIYBKBHMZCJI-DOTOQJQBSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 397.53, ALogP 3.6, HBA 8, HBD 3, PSA 100.78, QED 0.53
Compound (SMILES): C[C@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIKey: GAONFNHSQRTFJA-SNVBAGLBSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 329.2, ALogP 3.63, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): C[C@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIKey: GAONFNHSQRTFJA-SNVBAGLBSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 329.2, ALogP 3.63, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)C3NC2=NC3C=CC=C(OC(F)(F)F)C3=N2)n1
InChIKey: ORAIOKXZWONRGK-KCXRBIIJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) assessed as decrease in total Abeta42 levels
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 424.45, ALogP 2.82, HBA 8, HBD 1, PSA 75, QED 0.81
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)C3NC2=NC3C=CC=C(c4ccc(F)c(F)c4F)C3=N2)n1
InChIKey: VOROBJLBTJUGCC-GKMUEVJASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) assessed as decrease in total Abeta42 levels
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 470.52, ALogP 3.9, HBA 7, HBD 1, PSA 65.77, QED 0.69
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)C3NC2=NC3C=CC=C(OC(F)(F)F)C3=N2)n1
InChIKey: ORAIOKXZWONRGK-KCXRBIIJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) assessed as decrease in free Abeta42 levels
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.45, ALogP 2.82, HBA 8, HBD 1, PSA 75, QED 0.81
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)C3NC2=NC3C=CC=C(c4ccc(F)c(F)c4F)C3=N2)n1
InChIKey: VOROBJLBTJUGCC-GKMUEVJASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) assessed as decrease in free Abeta42 levels
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 470.52, ALogP 3.9, HBA 7, HBD 1, PSA 65.77, QED 0.69
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)C3NC2=NC3C=CC=C(OC(F)(F)F)C3=N2)n1
InChIKey: ORAIOKXZWONRGK-KCXRBIIJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) assessed as decrease in total Abeta42 levels
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 424.45, ALogP 2.82, HBA 8, HBD 1, PSA 75, QED 0.81
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)C3NC2=NC3C=CC=C(c4ccc(F)c(F)c4F)C3=N2)n1
InChIKey: VOROBJLBTJUGCC-GKMUEVJASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) assessed as decrease in total Abeta42 levels
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 470.52, ALogP 3.9, HBA 7, HBD 1, PSA 65.77, QED 0.69
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)C3NC2=NC3C=CC=C(OC(F)(F)F)C3=N2)n1
InChIKey: ORAIOKXZWONRGK-KCXRBIIJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) assessed as decrease in free Abeta42 levels
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.45, ALogP 2.82, HBA 8, HBD 1, PSA 75, QED 0.81
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)C3NC2=NC3C=CC=C(c4ccc(F)c(F)c4F)C3=N2)n1
InChIKey: VOROBJLBTJUGCC-GKMUEVJASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) assessed as decrease in free Abeta42 levels
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 470.52, ALogP 3.9, HBA 7, HBD 1, PSA 65.77, QED 0.69
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)C3NC2=NC3C=CC=C(OC(F)(F)F)C3=N2)n1
InChIKey: ORAIOKXZWONRGK-KCXRBIIJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as decrease in total Abeta42 levels
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 424.45, ALogP 2.82, HBA 8, HBD 1, PSA 75, QED 0.81
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)C3NC2=NC3C=CC=C(c4ccc(F)c(F)c4F)C3=N2)n1
InChIKey: VOROBJLBTJUGCC-GKMUEVJASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as decrease in total Abeta42 levels
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 470.52, ALogP 3.9, HBA 7, HBD 1, PSA 65.77, QED 0.69
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)C3NC2=NC3C=CC=C(OC(F)(F)F)C3=N2)n1
InChIKey: ORAIOKXZWONRGK-KCXRBIIJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as decrease in free Abeta42 levels
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.45, ALogP 2.82, HBA 8, HBD 1, PSA 75, QED 0.81
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)C3NC2=NC3C=CC=C(c4ccc(F)c(F)c4F)C3=N2)n1
InChIKey: VOROBJLBTJUGCC-GKMUEVJASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as decrease in free Abeta42 levels
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 470.52, ALogP 3.9, HBA 7, HBD 1, PSA 65.77, QED 0.69
Compound (SMILES): NCCCCc1cn(-c2ccc(-c3nc(CCc4ccc(Oc5ccccc5)cc4)c(-c4ccccc4)s3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: NMQGQOFBEYIVRY-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL2(DE3) using TS2 as substrate by spectrophotometric assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 699.88, ALogP 7.32, HBA 9, HBD 2, PSA 120.42, QED 0.1
Compound (SMILES): Cc1cc(=O)n2nc(-c3cccc(O)c3)c(-c3ccccc3)c2[nH]1
InChIKey: QIVIPLSONUZXMT-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 317.35, ALogP 3.37, HBA 4, HBD 2, PSA 70.39, QED 0.6
Compound (SMILES): Cl.O=C(N[C@@H]1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1c[nH]c2ncccc12
InChIKey: DPAJQBIGVDXKAN-AIFSUBOASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from mu opioid receptor (unknown origin) expressed in CHO cell membranes incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 484.56, ALogP 2.41, HBA 6, HBD 4, PSA 110.71, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CCC(=O)NCCCNC(=O)NC(=N)NCCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: GAVPOEVMKIHXBX-KHVQSSSXSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1180.34
Compound (SMILES): CCCCc1nc(=O)c(S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)c(O)n1-c1c(OC)cccc1OC
InChIKey: LKSINAJGXXUDMA-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 538.6, ALogP 4.94, HBA 8, HBD 1, PSA 107.72, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(-c3cc4c(N5CCN(C(=O)Nc6ccc(Cl)c(C(F)(F)F)c6)CC5)ncnc4s3)cc2)CC1
InChIKey: ZYZUOYYVHYGMDE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human FLT4/VEGFR3
Measurement: IC50 = 110.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 616.11, ALogP 6.14, HBA 7, HBD 1, PSA 67.84, QED 0.3
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: KZNQTJNGFPKOOT-NRFANRHFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 11760 nM (pChEMBL 4.929999828338623)
Descriptors: MW 536.95, ALogP 4.57, HBA 6, HBD 4, PSA 133.55, QED 0.24
Compound (SMILES): N#Cc1c[nH]c2c(Cl)cc3c(c12)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)N1CCC(N2CCc4ccccc4NC2=O)CC1)C3
InChIKey: QBTCKQXNHLUUKF-FQEVSTJZSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 627.07, ALogP 5.23, HBA 4, HBD 2, PSA 112.54, QED 0.41
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(-c4ccc(OC)c(OC)c4)cc23)cc1
InChIKey: XJAODSOFFLOIKC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 361.4, ALogP 4.32, HBA 5, HBD 1, PSA 69.26, QED 0.57
Compound (SMILES): CCCc1nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n1Cc1ccccn1
InChIKey: IUKUCEXGLMYVBS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 427.51, ALogP 5.26, HBA 7, HBD 0, PSA 78.86, QED 0.37
Compound (SMILES): C[C@H](n1cnnc1-c1cccc(NC(=O)c2cccc3c2OCCN3C)n1)C(F)(F)F
InChIKey: NCQUIDLJDDHLGM-LBPRGKRZSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) using myelin basic protein as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 432.41, ALogP 3.54, HBA 7, HBD 1, PSA 85.17, QED 0.68
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2csc4ccccc24)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
InChIKey: ROZVHVLRTMRDDV-KKJXKBQLSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 2198.51
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(C(=O)NCC(=O)OC)c2)c1=O
InChIKey: IMGKKSNMVIUDIH-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 467.53, ALogP -0.09, HBA 9, HBD 2, PSA 128.66, QED 0.43
Compound (SMILES): Cc1c(NC(=O)Nc2cccc(S(N)(=O)=O)c2)oc2ccccc12
InChIKey: CUXISDRIYFAETA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped- flow CO2 hydration assay
Measurement: Ki = 495.8 nM (pChEMBL 6.300000190734863)
Descriptors: MW 345.38, ALogP 3.03, HBA 4, HBD 3, PSA 114.43, QED 0.68
Compound (SMILES): O=C(Cc1ccc(Cl)c(F)c1)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIKey: NJBOAGNJHCLHIS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 446.23, ALogP 5.2, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): COc1c(O)cc2oc3cc4c(c(OCC(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: YJULESABMLYHFU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86-413) (unknown origin) expressed in Escherichia coli BL21 assessed as using [3H]-cAMP as substrate measured for 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 466.49, ALogP 4.82, HBA 7, HBD 2, PSA 115.43, QED 0.39
Compound (SMILES): COc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1
InChIKey: XPHDYQNJONCQLX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 434.58, ALogP 4.44, HBA 5, HBD 0, PSA 48.38, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cnc3[nH]nc(-c4ccc(O)cc4)c3c2)cc1
InChIKey: SLSDONYZOZOLNU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 380.43, ALogP 3.37, HBA 5, HBD 3, PSA 107.97, QED 0.5
Compound (SMILES): COc1ccc(CN2CCC(c3oc4ccccc4c3C(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC
InChIKey: MRPBGBKPCPJUTC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate measured after 7 mins by Ellman's method
Measurement: IC50 = 67960 nM (pChEMBL 4.170000076293945)
Descriptors: MW 515.61, ALogP 6.08, HBA 7, HBD 0, PSA 70.37, QED 0.25
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCCC5)CO3)c2n1
InChIKey: PVXIXLXRCQEKAV-YFBXQHAESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 470.5, ALogP 1.93, HBA 9, HBD 2, PSA 107.85, QED 0.54
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)ncn1
InChIKey: GUMKQZCYHBFLDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 437.81, ALogP 5.63, HBA 5, HBD 3, PSA 88.17, QED 0.48
Compound (SMILES): NC(=O)C1CN(Cc2ccccc2C(F)(F)F)c2ccccc2O1
InChIKey: GTWQFWPKHWQJEK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 336.31, ALogP 2.96, HBA 3, HBD 1, PSA 55.56, QED 0.94
Compound (SMILES): CCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: QHKJAHZIAGMCIK-KRWDZBQOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 429.46, ALogP 4.14, HBA 7, HBD 2, PSA 101.38, QED 0.42
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(Nc4cccc(OCc5ccccc5)c4)cc23)cc1
InChIKey: ABMAOGVUUQCYHD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 422.49, ALogP 5.96, HBA 5, HBD 2, PSA 72.06, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1c[nH]c3ccccc13)N(C(=O)c1ccncc1)CC2
InChIKey: CZHJSRUOILDORF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.5, ALogP 4.56, HBA 4, HBD 1, PSA 67.45, QED 0.51
Compound (SMILES): O=C(O)[C@H]1CC[C@H](NN2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: JZULQGVRCOYVLF-STHMRSITSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant full-length human Gal4-fused RORgammat expressed in human Jurkat cells incubated for 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 640.59, ALogP 5.95, HBA 5, HBD 2, PSA 86.71, QED 0.3
Compound (SMILES): O=C(N[C@@H](Cc1cccc(I)c1)C(=O)O)c1cc2c(F)cccc2[nH]1
InChIKey: PJDGSNBMPJAAHI-INIZCTEOSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to L19-IL2 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 452.22, ALogP 3.34, HBA 2, HBD 3, PSA 82.19, QED 0.52
Compound (SMILES): O=CCNC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: GCPZFMXELHJWEF-KRWDZBQOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 453.46, ALogP -1.04, HBA 7, HBD 3, PSA 154.64, QED 0.32
Compound (SMILES): CCc1cccc(CC)c1-n1c(C)c(C(=O)OC)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: MLBDNSSAZWWNQL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 493.03, ALogP 6.5, HBA 6, HBD 0, PSA 61.19, QED 0.29
Compound (SMILES): COc1cccc(COc2cccc(-c3nn(-c4nc(C(=O)O)cs4)cc3Cc3ccc(S(N)(=O)=O)cc3)c2)c1
InChIKey: XLKULYWBXICOOH-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 576.66, ALogP 4.52, HBA 9, HBD 2, PSA 146.63, QED 0.25
Compound (SMILES): COc1cc(/C=C/C(=O)N2CC(C(=O)N3CCOCC3)C2)ccc1OCc1ccccc1
InChIKey: PCQMMZSQCMCTIQ-CSKARUKUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization assessed as decrease in oligomer abundance measured after 1 hr by ELISA
Measurement: IC50 = 35670 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.51, ALogP 2.6, HBA 5, HBD 0, PSA 68.31, QED 0.62
Compound (SMILES): CC(C)(C)NC(CO)c1cc(Cl)c(N)c(C(F)(F)F)c1
InChIKey: SWCKXUXUVUSMDI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin)
Measurement: EC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 310.75, ALogP 3.36, HBA 3, HBD 3, PSA 58.28, QED 0.75
Compound (SMILES): Cc1cccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2cccc3ccccc23)c1
InChIKey: TUJNEQDEURDKIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 470.59, ALogP 5.51, HBA 5, HBD 1, PSA 60.33, QED 0.3
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCCNc3c4c(nc5ccccc35)CCCC4)cccc21
InChIKey: RGVNNAMFFGOWSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO-K1 cell membranes incubated for 1 hr by scintillation counter method
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 568.74, ALogP 6.17, HBA 7, HBD 2, PSA 85.25, QED 0.18
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NCC3CCN(C4CC(C(=O)NO)C4)CC3)c2cc1OC
InChIKey: XTQVLONAIKOZBJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 494.59, ALogP 4.23, HBA 8, HBD 3, PSA 109.09, QED 0.32
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1nc(NCc2cccnc2N(C)S(C)(=O)=O)c2c(F)c[nH]c2n1
InChIKey: BCWVCGBBXYZAKV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Poly(Glu,Tyr) and ATP as substrate measured after 40 mins by Kinase-Glo Plus luminescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 556.62, ALogP 3.09, HBA 10, HBD 3, PSA 137.6, QED 0.28
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCCN2CCCCC2)c(I)c1
InChIKey: MRHUKLREVQSHJP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of recombinant human SIRT3 assessed as lysyl deacetylase activity using (Gln-Pro-Lys-Lys(Ac)) peptide substrate by fluorescent assay
Measurement: EC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 671.36, ALogP 7.47, HBA 4, HBD 0, PSA 42.68, QED 0.13
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccccc3OC)n2)cc1
InChIKey: VHVMTTWTTMSDAL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 40 mins by HTRF assay
Measurement: IC50 = 5.73 nM (pChEMBL 8.239999771118164)
Descriptors: MW 431.42, ALogP 4.22, HBA 6, HBD 3, PSA 88.17, QED 0.52
Compound (SMILES): CCCC[Se]CC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: OQEKMFRBPRHRCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 429.3
Compound (SMILES): Cc1ccc(F)c(CN2Cc3c(NC(=O)c4ccccc4)n[nH]c3C2(C)C)c1
InChIKey: XOPUFPSCLJMYTB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 378.45, ALogP 4.36, HBA 3, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): CCCC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(N)=O
InChIKey: HAPLTDWGHRKKEO-UGSSXAJASA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL2(DE3) using TS2 as substrate by spectrophotometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1394.77
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3ccccc3Cl)ccc2O1
InChIKey: ULVRYUUSEFAXRJ-KRWDZBQOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 525.93, ALogP 5.85, HBA 4, HBD 1, PSA 83.91, QED 0.44
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2NC2CCNCC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: CCWGZMAUYPELSW-QPPBQGQZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha addition and monitered for 90 sec
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 405.59, ALogP 3.27, HBA 5, HBD 3, PSA 52.22, QED 0.71
Compound (SMILES): O=C1C=CC(=O)c2cc(Oc3ccco3)ccc21
InChIKey: GIJFBJNJMPHLJI-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of DNA topoisomerase 1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.21, ALogP 3.01, HBA 4, HBD 0, PSA 56.51, QED 0.81
Compound (SMILES): COc1c(-c2ccccc2C)cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc12
InChIKey: FUFVSPSKAPGPPV-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 479.53, ALogP 5.39, HBA 4, HBD 2, PSA 92.7, QED 0.37
Compound (SMILES): CN1CCC(CN2CCc3c(ncnc3Oc3ccc(NC(=O)c4cn(CCF)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)C2)CC1
InChIKey: OSQTZXWCOXMSCA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 649.67, ALogP 3.78, HBA 10, HBD 1, PSA 114.59, QED 0.29
Compound (SMILES): CN1C(N)=N[C@](C)(c2cc(-n3[se]c4cc(F)ccc4c3=O)ccc2F)CS1(=O)=O
InChIKey: AADNZYVDYKLQBN-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) using Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-Dnp-OH as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 485.37
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(Nc4ccnc(-c5cccc(F)c5)c4)ccnc3c2)cc1
InChIKey: FRFJCPMCGOCPJE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 469.54, ALogP 6.25, HBA 5, HBD 1, PSA 71.95, QED 0.33
Compound (SMILES): Clc1ccc(OCc2cccc(-c3nnn[nH]3)c2)c(Cl)c1Cl
InChIKey: QIRSZXZBFHGCPZ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 355.61, ALogP 4.41, HBA 4, HBD 1, PSA 63.69, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1ccc(-c3cccc(OC)c3OC)o1)CC2
InChIKey: ZQEYGUWPLKWCSF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human MCF7/ADR cells assessed as reversal fold by measuring reduction in doxorubicin IC50 at 5 uM incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 423.47, ALogP 4.18, HBA 6, HBD 0, PSA 70.37, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cncc5ccccc45)n3)cc1)CC2
InChIKey: COTSPDFDULXGAP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MCF7 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 11.5 nM)
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 671.76, ALogP 5.77, HBA 11, HBD 1, PSA 125.75, QED 0.18
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(ccn4C4CCN(C)CC4)c3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
InChIKey: CLISMNIPEVVNCP-JGCGQSQUSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 564.69, ALogP 4.67, HBA 10, HBD 2, PSA 106.03, QED 0.28
Compound (SMILES): NC(=O)C1CN(Cc2ccccc2Br)c2ccccc2O1
InChIKey: XQSAHUOEWBZZJU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 347.21, ALogP 2.7, HBA 3, HBD 1, PSA 55.56, QED 0.93
Compound (SMILES): CC(C)(C)Nc1nc(N[C@H]2CC[C@H](O)CC2)ncc1C(N)=O
InChIKey: BLWZIEOGNLHMEX-MGCOHNPYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q91Y86
Assay: Inhibition of JNK1 in mouse RAW264.7 cells assessed as inhibition of c-Jun phosphorylation incubated for 30 mins by cellular assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 307.4, ALogP 1.5, HBA 6, HBD 4, PSA 113.16, QED 0.67
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(OC)ccn3)cc2)c(C(N)=O)n1N
InChIKey: VVPLAYNPERQXNL-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 489.54, ALogP 2.26, HBA 8, HBD 3, PSA 158.46, QED 0.34
Compound (SMILES): CNC(=O)/C=C/c1ccncc1-c1ccc2[nH]ccc2c1
InChIKey: JLGNRADTHIFLIA-HWKANZROSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 277.33, ALogP 2.99, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cc(C(F)(F)F)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: PSTPXICVAJZHAX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 563.36, ALogP 7.51, HBA 6, HBD 2, PSA 85.37, QED 0.23
Compound (SMILES): CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: JPUKFNOIHVUZRB-JADPXGFTSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 26.88 nM (pChEMBL 7.570000171661377)
Descriptors: MW 543.83, ALogP 8.31, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): O=C(NS(=O)(=O)c1ccc2ccccc2c1)n1ccc2c(Cl)ccnc21
InChIKey: LMPGFRUAOZYUGJ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 transfected in COS7 cells using pNP-TMP as substrate incubated for 35 mins
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 385.83, ALogP 3.79, HBA 5, HBD 1, PSA 81.06, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O
InChIKey: ATKCWDBPFGAUSS-YVGHTPAKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to recombinant His-tagged Cbl-b (unknown origin) (39 to 368 residues) expressed in Escherichia coli BL21 (DE3) using FITC-DGpYPEPA-NH2 as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 46270 nM (pChEMBL 4.329999923706055)
Descriptors: MW 668.64, ALogP -1.96, HBA 9, HBD 7, PSA 258, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCSc1nnc(-c2ccncc2)n1-c1ccccc1
InChIKey: GJSWCBPSVCFPIC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full-length recombinant HDAC2 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 38730 nM (pChEMBL 4.409999847412109)
Descriptors: MW 458.59, ALogP 5.2, HBA 7, HBD 2, PSA 98.72, QED 0.19
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc2c1OC[C@H]2c1cccc2[nH]ccc12
InChIKey: MXVFNUYYLNWAFZ-CTAFRAEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 417.47, ALogP 2.43, HBA 4, HBD 3, PSA 92.45, QED 0.61
Compound (SMILES): O=C(Nc1ccc2nc3n(c(=O)c2c1)CCC3)c1cc2ccccc2[nH]1
InChIKey: WMVNKXATYYASHC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 344.37, ALogP 3.08, HBA 4, HBD 2, PSA 79.78, QED 0.59
Compound (SMILES): CCNC(=O)c1cc(C(=O)NC)nn1[C@@H](C)c1ccccc1
InChIKey: OOFLZZXKYMPLBU-NSHDSACASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 300.36, ALogP 1.6, HBA 4, HBD 2, PSA 76.02, QED 0.88
Compound (SMILES): CNC(=O)c1cc(-n2ncc3cc(Nc4c(F)cccc4Cl)c(F)cc32)cs1
InChIKey: QJBMKTXSJOENPI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 418.86, ALogP 5.12, HBA 5, HBD 2, PSA 58.95, QED 0.48
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCOCCCCOc3cccc2c3)cc1OC
InChIKey: GWVGANOCGSMMAJ-FMXQOUBESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 773.96, ALogP 8.25, HBA 10, HBD 0, PSA 111.22, QED 0.21
Compound (SMILES): O=C(N[C@H]1CCOC1)c1cc(-n2ncc3cc(Nc4ccccc4Cl)c(F)cc32)cs1
InChIKey: FSGQLCRNDPQFNY-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.93, ALogP 5.14, HBA 6, HBD 2, PSA 68.18, QED 0.44
Compound (SMILES): Cc1ccc2nc3c(c(N)c2c1)CCC3.Cl
InChIKey: SIPNSTSZJCLXEN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as reduction in cholinesterase activity using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 198.27, ALogP 2.61, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): CON(C)C(=O)[C@@H]1CCCCN1Cc1cc(Cl)c(OC(F)(F)c2cccc(-c3ccc4c(c3)OCCO4)c2C)cc1OCc1ccnc(C#N)c1
InChIKey: HRPUROBSDCEBNL-YTTGMZPUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 719.18, ALogP 7.43, HBA 9, HBD 0, PSA 106.38, QED 0.15
Compound (SMILES): Cc1cn(C2CCN(Cc3cncc(Oc4cccc(Cl)c4)c3)CC2)c(=O)[nH]c1=O
InChIKey: RNTPQXGZOHDUAY-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 426.9, ALogP 3.52, HBA 6, HBD 1, PSA 80.22, QED 0.67
Compound (SMILES): Cn1cc2c(-c3cc(F)c(CN4Cc5cnn(CC6CCCO6)c5C4=O)c(F)c3)cccc2n1
InChIKey: CWJZFECAZYWCIF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 463.49, ALogP 4.05, HBA 6, HBD 0, PSA 65.18, QED 0.45
Compound (SMILES): CC1CCN(C(=O)c2cccc(N/C(=N/O)c3ccc4occc4c3)c2)CC1
InChIKey: YTFBGCDYUPSMAX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.44, ALogP 4.55, HBA 4, HBD 2, PSA 78.07, QED 0.3
Compound (SMILES): Cc1ccc(-c2cc(Nc3ccnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc34)ccn2)cc1
InChIKey: VAKHLSWGKMMVJL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 132.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 465.58, ALogP 6.42, HBA 5, HBD 1, PSA 71.95, QED 0.32