lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cccc2c1)C1CCN(CCc2ccccc2C(N)=O)CC1
InChIKey: GLJHBBOOSKOANN-NDEPHWFRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 583.15, ALogP 3.91, HBA 5, HBD 1, PSA 104.02, QED 0.43
Compound (SMILES): CC[C@H](NC(=O)N1CC(=O)NC[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)O)c1
InChIKey: TUWGPTVZDXFRTK-HKUYNNGSSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.94, ALogP 3.02, HBA 5, HBD 3, PSA 125.04, QED 0.55
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cccc2c1)C1CCN(CCc2ccccc2N)CC1
InChIKey: LKYBJMRQBVFXGN-NDEPHWFRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 555.14, ALogP 4.39, HBA 5, HBD 1, PSA 86.95, QED 0.44
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cccc2c1)C1CCN(CCc2ccccc2C(F)(F)F)CC1
InChIKey: HIDQMHARIWWAIP-NDEPHWFRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 608.13, ALogP 5.83, HBA 4, HBD 0, PSA 60.93, QED 0.34
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2)C(C)C)cc1
InChIKey: WAGIFEXMCJOFOO-SCLDVKORSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt after 1 hr by fluorescence polarization assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 981.17, ALogP 0.05, HBA 10, HBD 13, PSA 347.81, QED 0.03
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2ccc3ccccc3c2)C(C)C)cc1
InChIKey: DUQZZEPRGGQTRJ-MUIHRTSISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt after 1 hr by fluorescence polarization assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 1045.26
Compound (SMILES): CCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(C)=O)cc1)C(C)C
InChIKey: NSMBLFXDOSSZQQ-OICHAXCKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt after 1 hr by fluorescence polarization assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 975.21, ALogP 0.43, HBA 10, HBD 13, PSA 347.81, QED 0.03
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2cccc3ccccc23)C(C)C)cc1
InChIKey: VBJHMYFEDZIIHD-MUIHRTSISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt after 1 hr by fluorescence polarization assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 1045.26
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN2CCC(Cc3ccccc3)CC2)C(C)C)cc1
InChIKey: HRAKFMJOMYDSFK-AYZRZDBESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt after 1 hr by fluorescence polarization assay
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 1092.36
Compound (SMILES): CCCCCc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(C)=O)cc2)C(C)C)cc1
InChIKey: BJMZMYWTCBXTQR-MUIHRTSISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt after 1 hr by fluorescence polarization assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 1051.31
Compound (SMILES): O=C(NCc1ccccc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
InChIKey: FWWMQCWKOSWTOL-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.47, ALogP 2.2, HBA 6, HBD 2, PSA 112.49, QED 0.68
Compound (SMILES): CN(C)C(=O)Cc1ccccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
InChIKey: MMHODSINCYCTKD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase catalyzed strand transfer activity
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 497.58, ALogP 1.83, HBA 7, HBD 2, PSA 132.8, QED 0.53
Compound (SMILES): CNC(=O)Cc1ccccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
InChIKey: HJLDLXIXNPKXRU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase catalyzed strand transfer activity
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 483.55, ALogP 1.48, HBA 7, HBD 3, PSA 141.59, QED 0.48
Compound (SMILES): CN(C)S(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
InChIKey: YWFVTSHPZBFEBT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase catalyzed strand transfer activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 537.6, ALogP 1.58, HBA 8, HBD 2, PSA 149.87, QED 0.48
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(CP(=O)(O)OCC)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
InChIKey: BJXXGUDGNBDJPA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 of rabbit platelets
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 596.65, ALogP 2.55, HBA 10, HBD 2, PSA 159.95, QED 0.3
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(CCP(=O)(O)OCC)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
InChIKey: GFRPMVCPCQENNX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 of rabbit platelets
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 610.67, ALogP 2.59, HBA 10, HBD 2, PSA 159.95, QED 0.28
Compound (SMILES): CNS(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
InChIKey: MDXLFERPCWCEQE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase catalyzed strand transfer activity
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 523.57, ALogP 1.24, HBA 8, HBD 3, PSA 158.66, QED 0.44
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCC(P(=O)(O)OCC)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
InChIKey: JMPWZFRVAIEACC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 of rabbit platelets
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 581.63, ALogP 3.44, HBA 9, HBD 2, PSA 156.71, QED 0.32
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCC(CP(=O)(O)OCC)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
InChIKey: WUUHQGRDQLQCMN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 of rabbit platelets
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 595.66, ALogP 3.69, HBA 9, HBD 2, PSA 156.71, QED 0.3
Compound (SMILES): NS(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
InChIKey: IZXCRCGHEJFQPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase catalyzed strand transfer activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 509.54, ALogP 0.98, HBA 8, HBD 3, PSA 172.65, QED 0.46
Compound (SMILES): CN(C)C(=O)c1cc(F)ccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
InChIKey: ZXPCMQIDAHRMPC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase catalyzed strand transfer activity
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 501.54, ALogP 2.04, HBA 7, HBD 2, PSA 132.8, QED 0.55
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2)C(C)C)cc1
InChIKey: JVLKOWLJIIQYSQ-UAGSEINXSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt after 1 hr by fluorescence polarization assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 896.06, ALogP 0.8, HBA 9, HBD 10, PSA 285.91, QED 0.04
Compound (SMILES): CNC(=O)c1cc(F)ccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
InChIKey: KBXRRIUYQIDSON-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase catalyzed strand transfer activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 487.51, ALogP 1.69, HBA 7, HBD 3, PSA 141.59, QED 0.5
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2)C(C)C)cc1
InChIKey: JAWGRRIMXSHBDF-UAGSEINXSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt after 1 hr by fluorescence polarization assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 896.06, ALogP 0.8, HBA 9, HBD 10, PSA 285.91, QED 0.04
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(CCP(=O)(OCC)OCC)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
InChIKey: SLJAWXMCNAZTFH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 of rabbit platelets
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 638.73, ALogP 3.64, HBA 11, HBD 1, PSA 148.95, QED 0.24
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: QJOHVBLHDNNUNC-AREMUKBSSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 477.63, ALogP 3.77, HBA 4, HBD 1, PSA 69.72, QED 0.59
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCC(P(=O)(OCC)OCC)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
InChIKey: PGEROQNFPFLCPC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 of rabbit platelets
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 609.69, ALogP 4.48, HBA 10, HBD 1, PSA 145.71, QED 0.28
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCC(CP(=O)(OCC)OCC)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
InChIKey: HKEDQPUAYCEXFZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 of rabbit platelets
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 623.71, ALogP 4.73, HBA 10, HBD 1, PSA 145.71, QED 0.25
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(CCP(=O)(O)O)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
InChIKey: HUFVGDKZTYXTBM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 of rabbit platelets
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 582.62, ALogP 1.55, HBA 9, HBD 3, PSA 170.95, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2ccc3ccccc3c2)C(C)C)cc1
InChIKey: QMDHHFIPTJWITB-KVBYWJEESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt after 1 hr by fluorescence polarization assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 734.9, ALogP 3.39, HBA 6, HBD 8, PSA 207.4, QED 0.04
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCC(P(=O)(O)O)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
InChIKey: UVGITDAEOIEWAN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 of rabbit platelets
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 553.58, ALogP 2.4, HBA 8, HBD 3, PSA 167.71, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2cccc3ccccc23)C(C)C)cc1
InChIKey: OQVUBPCWEIDNEW-KVBYWJEESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt after 1 hr by fluorescence polarization assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 734.9, ALogP 3.39, HBA 6, HBD 8, PSA 207.4, QED 0.04
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCC(CP(=O)(O)O)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
InChIKey: LIZYBSSXAONWEJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 of rabbit platelets
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 567.61, ALogP 2.64, HBA 8, HBD 3, PSA 167.71, QED 0.31
Compound (SMILES): CCN1CCN(C(=O)C23CC4CC(CC(O)(C4)C2)C3)CC1
InChIKey: ISSDMGAWOQIQGT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 292.42, ALogP 1.48, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: XOWWNQSYPPTVEH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 276.42, ALogP 2.37, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CCN1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: MPSXHUCWQVICKL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 290.45, ALogP 2.76, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C(C1C2CC3CC(C2)CC1C3)N1CCCCC1
InChIKey: AHSGKCRVZWMWDM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 247.38, ALogP 3.07, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(NC(=N)N)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: PAJWFDJHSXYKJV-DQEYMECFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt after 1 hr by fluorescence polarization assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 514.63, ALogP 2.79, HBA 4, HBD 6, PSA 149.2, QED 0.17
Compound (SMILES): O=C(N1CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIKey: BURUIZXRHQWZQI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 247.38, ALogP 3.22, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CCN1CCN(C(=O)C23CC4CC(C2)CC(c2ccc(OC)cc2)(C4)C3)CC1
InChIKey: LGSVRPHTPVDTNN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 382.55, ALogP 3.7, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CCN1CCN(C(=O)C23CC4CC(CC(Cc5ccccc5)(C4)C2)C3)CC1
InChIKey: WEEDVZDWNMVNFV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.55, ALogP 3.98, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C(N1CCCCC1)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: MAHYOOPIKDBLKJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 263.38, ALogP 2.33, HBA 2, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(C#N)c(-c3c[nH]c4cc(F)ccc34)n2)CC1
InChIKey: XVLIRDXMQGPGCW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 407.45, ALogP 3.24, HBA 5, HBD 3, PSA 109.73, QED 0.62
Compound (SMILES): CCN1CCN(C(=O)C(C)(C)C)CC1
InChIKey: KPMXKTVNRGEGNE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 198.31, ALogP 1.2, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): CCN1CCN(C(=O)C2CCCCC2)CC1
InChIKey: ULVBOFHJXQJBRH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 224.35, ALogP 1.73, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): CCN1CCN(C(=O)C2CC2)CC1
InChIKey: IHZRTGDQLTTXRD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 182.27, ALogP 0.56, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): CCN1CCN(C(=O)C2CCC(C(C)(C)C)CC2)CC1
InChIKey: LROMSOQQVQMYOW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.46, ALogP 3, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CCN1CCN(C(=O)CCC2CCCCC2)CC1
InChIKey: RXBYVNUYULQMRZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 252.4, ALogP 2.51, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CCN1CCN(C(=O)CC2CCCCC2)CC1
InChIKey: ZXOWCFUEOANBIY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.37, ALogP 2.12, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CCN1CCN(C(=O)C2CC3CCC2C3)CC1
InChIKey: UQTBRCDPVNNPRI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 236.36, ALogP 1.59, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CCN1CCN(C(=O)C2=C(C)c3ccccc3C2)CC1
InChIKey: ZMUKGLZFIAHAPA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 270.38, ALogP 2.18, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CCN1CCN(C(=O)c2ccccc2)CC1
InChIKey: GUHYYLCDLSWZTC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.3, ALogP 1.46, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CCN1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: ZKLSFAKJJJDQSA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 232.33, ALogP 1.39, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P11541
Assay: Inhibition of bovine retina PDE6
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): CCN1CCN(C(=O)C2(c3ccc(F)cc3)CCCC2)CC1
InChIKey: ZABFXQSPPBUCTI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 304.41, ALogP 2.8, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): Cc1ccc(C23CC4CC(CC(C(=O)N5CCN(C)CC5)(C4)C2)C3)cc1
InChIKey: CMXBQJXVKBWQCN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 352.52, ALogP 3.61, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C(N1CCNCC1)C12CC3CC(CC(C3)C1)C2
InChIKey: XAFSAELWLMDLKL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 248.37, ALogP 1.63, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): Oc1ccc(CCCCc2ccccc2)cc1O
InChIKey: PEMMCHVJDAVCMU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 242.32, ALogP 3.66, HBA 2, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): CN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: NINBPJOROIHPNH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 262.4, ALogP 1.98, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): Cc1ccc(CCCCc2ccc(O)c(O)c2)cc1
InChIKey: VQWYCYNTECFCRX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 256.35, ALogP 3.97, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): Oc1ccc(CCCCc2ccc(O)c(O)c2)cc1
InChIKey: GZBFCBDWKMVKCO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 258.32, ALogP 3.37, HBA 3, HBD 3, PSA 60.69, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCCCNC(=N)N)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: RGGRCNOWLJRJHQ-VQIIKMDRSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt after 1 hr by fluorescence polarization assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 760.94, ALogP 3.79, HBA 6, HBD 7, PSA 198.61, QED 0.04
Compound (SMILES): Oc1ccc(CCCCc2ccc(Cl)cc2)cc1O
InChIKey: XIADWTXTQVGASF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 276.76, ALogP 4.32, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): Oc1ccc(CCCCc2ccc(Cl)c(Cl)c2)cc1O
InChIKey: HJJVLFKSMNKGPW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.21, ALogP 4.97, HBA 2, HBD 2, PSA 40.46, QED 0.6
Compound (SMILES): COc1ccc(CCCCc2ccc(O)c(O)c2)cc1
InChIKey: RJNSBIVNUQEMGI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 272.34, ALogP 3.67, HBA 3, HBD 2, PSA 49.69, QED 0.62
Compound (SMILES): Oc1ccc(CCCCc2ccc(O)c(O)c2)cc1O
InChIKey: JMYXNUMGPRHHBC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 274.32, ALogP 3.07, HBA 4, HBD 4, PSA 80.92, QED 0.5
Compound (SMILES): Oc1cc2c(cc1O)C(c1ccccc1)CCC2
InChIKey: GGJZWFCGEBLWPC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 240.3, ALogP 3.57, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): O=C(N1CCN(Cc2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: WGVHQZGXNWGHKT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 338.5, ALogP 3.55, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCCCNC(=N)N)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: ZCTZZWVHSCBIPP-SHUZPENHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt after 1 hr by fluorescence polarization assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 726.92, ALogP 3.39, HBA 6, HBD 7, PSA 198.61, QED 0.06
Compound (SMILES): O=C(N1CCN(c2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: RVBAHCHQNBUSFJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.47, ALogP 3.55, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1ccc(C23CC4CC(CC(C(=O)N5CCN(c6ccccc6)CC5)(C4)C2)C3)cc1
InChIKey: PFMKYYGUQHFMAF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 414.59, ALogP 5.18, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: GPWQCFMPPCQWRK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.48, ALogP 3.19, HBA 2, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: KKZJVQQMUCBLHR-LVBRMASUSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 546.62, ALogP 2.32, HBA 9, HBD 4, PSA 174.48, QED 0.31
Compound (SMILES): CNC(=O)c1cc(F)ccc1CNC(=O)c1ncc2cccnc2c1O
InChIKey: HSARUYWVLWVDPH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase catalyzed strand transfer activity
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 354.34, ALogP 1.76, HBA 5, HBD 3, PSA 104.21, QED 0.66
Compound (SMILES): Cc1ccc(C23CC4CC(CC(C(=O)N5CCN(C(=O)c6ccccc6)CC5)(C4)C2)C3)cc1
InChIKey: UHHJYIWTSWJHKP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 442.6, ALogP 4.82, HBA 2, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): N#CC(c1ccccc1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: YZXZCUAMBYLKCL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 363.51, ALogP 3.61, HBA 3, HBD 0, PSA 47.34, QED 0.82
Compound (SMILES): Cc1ccc(C23CC4CC(CC(C(=O)N5CCN(C(C#N)c6ccccc6)CC5)(C4)C2)C3)cc1
InChIKey: RWUWGDHNXNAWDO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 453.63, ALogP 5.24, HBA 3, HBD 0, PSA 47.34, QED 0.64
Compound (SMILES): CC(C)C(C#N)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: FYOYCTGBWYHHAJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.49, ALogP 2.9, HBA 3, HBD 0, PSA 47.34, QED 0.8
Compound (SMILES): Cc1ccc(C23CC4CC(CC(C(=O)N5CCN(C(C#N)C(C)C)CC5)(C4)C2)C3)cc1
InChIKey: KICDUKWOXUHVEO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.61, ALogP 4.53, HBA 3, HBD 0, PSA 47.34, QED 0.72
Compound (SMILES): O=C(N1CCN(S(=O)(=O)c2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: GMCKBHCVBJHYAH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.53, ALogP 2.74, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): Cc1ccc(C23CC4CC(CC(C(=O)N5CCN(S(=O)(=O)c6ccccc6)CC5)(C4)C2)C3)cc1
InChIKey: KWOFHGGUAYYUAT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 478.66, ALogP 4.37, HBA 3, HBD 0, PSA 57.69, QED 0.66
Compound (SMILES): O=C(N1CCN(S(=O)(=O)Cc2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: ZIYQYRNEJLMDBH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 402.56, ALogP 2.88, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): Cc1ccc(C23CC4CC(CC(C(=O)N5CCN(S(=O)(=O)Cc6ccccc6)CC5)(C4)C2)C3)cc1
InChIKey: KQHAAMXMUMNEIW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 492.69, ALogP 4.51, HBA 3, HBD 0, PSA 57.69, QED 0.62
Compound (SMILES): O=C(N1CCN(Cc2ccncc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: IXIHIHLSEUQMIB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 339.48, ALogP 2.94, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): Cc1ccc(C23CC4CC(CC(C(=O)N5CCN(Cc6ccncc6)CC5)(C4)C2)C3)cc1
InChIKey: TYCQGKHTGPFPMN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 429.61, ALogP 4.57, HBA 3, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): O=C(N1CCN(CCO)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: GKVJCGSAQQJJII-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 292.42, ALogP 1.34, HBA 3, HBD 1, PSA 43.78, QED 0.85
Compound (SMILES): Cc1ccc(C23CC4CC(CC(C(=O)N5CCN(CCO)CC5)(C4)C2)C3)cc1
InChIKey: ZKIZNVPLEOOMPU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.55, ALogP 2.97, HBA 3, HBD 1, PSA 43.78, QED 0.87
Compound (SMILES): COCCN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: SGWQGBAHHKNXHP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 306.45, ALogP 1.99, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): COCCN1CCN(C(=O)C23CC4CC(C2)CC(c2ccc(C)cc2)(C4)C3)CC1
InChIKey: BSZOCOACUXDBOE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 396.58, ALogP 3.62, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): O=C(N1CCN(CCc2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: VSFYVNDRAWTPAR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 352.52, ALogP 3.59, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1ccc(C23CC4CC(CC(C(=O)N5CCN(CCc6ccccc6)CC5)(C4)C2)C3)cc1
InChIKey: LBUUVJVDLGLPKK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 442.65, ALogP 5.22, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): O=C(N1CCCC1)C12CC3CC(CC(C3)C1)C2
InChIKey: RVXVNLMWQYKNHL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 233.35, ALogP 2.83, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): O=C(N1CCCc2ccccc21)C12CC3CC(CC(C3)C1)C2
InChIKey: KDDFVDYZIBZTGJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at mouse CB1 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.43, ALogP 4.18, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(N1CCc2ccccc2C1)C12CC3CC(CC(C3)C1)C2
InChIKey: SRFWGMXCEYTASP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 295.43, ALogP 3.79, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(N1CCC2CCCCC2C1)C12CC3CC(CC(C3)C1)C2
InChIKey: XRLSYGXRAVSIMK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 301.47, ALogP 4.24, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: ARMFMDYRYOKSOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.9, ALogP 3.88, HBA 4, HBD 3, PSA 85.94, QED 0.62
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(C)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: UGZLJUFPCPHHSW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 378.48, ALogP 3.54, HBA 4, HBD 3, PSA 85.94, QED 0.65
Compound (SMILES): CCNC(=O)N1CCC(Nc2nccc(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: KAEBPVNZHCYYSN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 364.45, ALogP 3.23, HBA 4, HBD 3, PSA 85.94, QED 0.66
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)CC1
InChIKey: AWTKTGLFVCACHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 399.89, ALogP 3.05, HBA 6, HBD 2, PSA 87.45, QED 0.7
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(Cl)c(-n3ccc4ccccc43)n2)CC1
InChIKey: NINIJRDUJSFATI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 398.9, ALogP 3.68, HBA 5, HBD 2, PSA 75.08, QED 0.7
Compound (SMILES): CCNC(=O)N1CCC(Nc2nccc(-c3cnc4ccccn34)n2)CC1
InChIKey: WWHNHBJMWMVKHQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 365.44, ALogP 2.4, HBA 6, HBD 2, PSA 87.45, QED 0.74
Compound (SMILES): CCNC(=O)N1CCC(Nc2nccc(-n3ccc4ccccc43)n2)CC1
InChIKey: JTBIKPSVKQZGLW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 364.45, ALogP 3.03, HBA 5, HBD 2, PSA 75.08, QED 0.75
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: WUFVFWHZRSJNAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 384.87, ALogP 3.49, HBA 4, HBD 3, PSA 85.94, QED 0.64
Compound (SMILES): CCNC(=O)N1CC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: JOEVFNUJASIMNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 370.84, ALogP 3.1, HBA 4, HBD 3, PSA 85.94, QED 0.66
Compound (SMILES): CCNC(=O)N1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: YTPKEJXVUUNXRA-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 398.9, ALogP 3.88, HBA 4, HBD 3, PSA 85.94, QED 0.62
Compound (SMILES): CNC(=O)CN1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: JMOMBPSAYLGZAN-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 398.9, ALogP 2.9, HBA 5, HBD 3, PSA 85.94, QED 0.61
Compound (SMILES): CCNC(=O)N1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: YTPKEJXVUUNXRA-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 398.9, ALogP 3.88, HBA 4, HBD 3, PSA 85.94, QED 0.62
Compound (SMILES): CNC(=O)CN1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: JMOMBPSAYLGZAN-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 398.9, ALogP 2.9, HBA 5, HBD 3, PSA 85.94, QED 0.61
Compound (SMILES): CNC(=O)CN1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: YJIHRITUIVWNPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.9, ALogP 2.9, HBA 5, HBD 3, PSA 85.94, QED 0.61
Compound (SMILES): CCOC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: VFDMQZQCLWTEJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 399.88, ALogP 4.31, HBA 5, HBD 2, PSA 83.14, QED 0.68
Compound (SMILES): CN(C)C(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: HYNZVOLLNHBFQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 398.9, ALogP 3.84, HBA 4, HBD 2, PSA 77.15, QED 0.7
Compound (SMILES): CN1CCN(C(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1
InChIKey: FBMRMTHKZVMVDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 453.98, ALogP 3.52, HBA 5, HBD 2, PSA 80.39, QED 0.63
Compound (SMILES): CC(=O)NCC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: JDOKMDILBRSOLL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 426.91, ALogP 2.82, HBA 5, HBD 3, PSA 103.01, QED 0.58
Compound (SMILES): CNCC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: BKBYGIARQARTNG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 398.9, ALogP 2.9, HBA 5, HBD 3, PSA 85.94, QED 0.61
Compound (SMILES): CN(C)CC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: RJVBVUWFYMRHRI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 412.93, ALogP 3.24, HBA 5, HBD 2, PSA 77.15, QED 0.67
Compound (SMILES): CC1CCN(C(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1
InChIKey: KXNZPASCSDMHFQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 452.99, ALogP 5.01, HBA 4, HBD 2, PSA 77.15, QED 0.59
Compound (SMILES): O=C(O)C1CCN(C(=O)c2cccc3c2Cc2c-3n[nH]c2-c2ccsc2)CC1
InChIKey: WZBKYTHQUNBRJJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 393.47, ALogP 3.65, HBA 4, HBD 2, PSA 86.29, QED 0.56
Compound (SMILES): O=C(O)C1CCCN(C(=O)c2cccc3c2Cc2c-3n[nH]c2-c2ccsc2)C1
InChIKey: WBRHCOIAJKWTPZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 393.47, ALogP 3.65, HBA 4, HBD 2, PSA 86.29, QED 0.56
Compound (SMILES): OCC1CCN(Cc2cccc3c2Cc2c-3n[nH]c2-c2ccsc2)CC1
InChIKey: YPMIBESJDCGHJJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 27890 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.5, ALogP 3.91, HBA 4, HBD 2, PSA 52.15, QED 0.58
Compound (SMILES): CC1CCN(NC(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1
InChIKey: XQLINAVACFUFEH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 468.01, ALogP 4.51, HBA 5, HBD 3, PSA 89.18, QED 0.52