lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: FWZMNCSXFIPFQX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 456.31, ALogP 5.37, HBA 3, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: VJPWMKBQLPVWFS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 466.87, ALogP 4.62, HBA 5, HBD 1, PSA 100.75, QED 0.49
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc(N)ccc1Cl
InChIKey: RUOJKVSVEWINHU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 436.88, ALogP 4.3, HBA 4, HBD 2, PSA 83.63, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(c2ccc(C(C)(O)C(F)(F)F)cc2)C(C)C)c1
InChIKey: ILDONSNQTLXRPU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 478.92, ALogP 4.67, HBA 4, HBD 2, PSA 86.71, QED 0.63
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc(Br)ccc1Cl
InChIKey: LCKZKIBEHBBVLS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 500.76, ALogP 5.48, HBA 3, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): Cc1ccc(Cl)c(S(=O)(=O)N(c2ccc(C(C)(O)C(F)(F)F)cc2)C(C)C)c1
InChIKey: GUGKFMXGBAWXTR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 435.9, ALogP 5.02, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIKey: HHSVYBNAQBKAOH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 489.87, ALogP 5.73, HBA 3, HBD 1, PSA 57.61, QED 0.55
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc(C2CC2)ccc1Cl
InChIKey: YAXLHPVSWRAWDV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 461.93, ALogP 5.59, HBA 3, HBD 1, PSA 57.61, QED 0.61
Compound (SMILES): CC(O)(c1ccc(N(C2CC2)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F
InChIKey: MNXOAOBJRFXYOB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 419.85, ALogP 4.47, HBA 3, HBD 1, PSA 57.61, QED 0.78
Compound (SMILES): CC(C)(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Cl
InChIKey: VJIHIPNEMHPLDJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 435.9, ALogP 5.1, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): CC(O)(c1ccc(N(C2CCC2)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F
InChIKey: DYTOJDIQEJWLBE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 433.88, ALogP 4.86, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): CC(O)(c1ccc(N(C2CCCC2)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F
InChIKey: RSZNSUZRQVPUFH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 447.91, ALogP 5.25, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): CC(O)(c1ccc(N(CC2CC2)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F
InChIKey: QLJXFVLMELKUIH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 433.88, ALogP 4.72, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): CC(C)CN(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Cl
InChIKey: GAHMHZXCJGOAMF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 435.9, ALogP 4.96, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): CC(O)(c1ccc(N(C(CF)CF)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F
InChIKey: XTIQYLCZJKCCAR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 457.85, ALogP 4.61, HBA 3, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): CC(O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F
InChIKey: PRZKXLVWJJEFJH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 461.81, ALogP 4.87, HBA 3, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CC(O)(c1ccc(N(c2ccccc2)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F
InChIKey: ZWASBOZSEWTYOT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 455.89, ALogP 5.64, HBA 3, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): CC(C)N(c1ccc([C@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Cl
InChIKey: TXKKRFMQAMLXOL-KRWDZBQOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 421.87, ALogP 4.71, HBA 3, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): O=c1c2ccccc2[se]n1CCn1[se]c2ccccc2c1=O
InChIKey: SFFSGPCYJCMDJM-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Non-competitive inhibition of rat TrxR1
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 422.2
Compound (SMILES): O=c1c2ccccc2[se]n1CCCn1[se]c2ccccc2c1=O
InChIKey: BCTQSAANYDAKPS-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Inhibition Assay: All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB assay.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 436.23
Compound (SMILES): O=c1c2ccccc2[se]n1CCCCCCn1[se]c2ccccc2c1=O
InChIKey: PXGKVHIRSKZGDU-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Inhibition Assay: All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB assay.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 478.31
Compound (SMILES): O=C1NC(=O)C(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)O1
InChIKey: ULLMPWRVQAIRRY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34980
Assay: Antagonist activity at rat EP3 receptor expressed in human U2OS cells co-expressing Gqi5 assessed as inhibition of PGE2-induced response after 24 hrs by FLIPR assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 320.3, ALogP 2.5, HBA 4, HBD 2, PSA 88.26, QED 0.76
Compound (SMILES): CC(C)C1(c2ccc(-c3ccc4c(ccn4C)c3)[nH]c2=O)OC(=O)NC1=O
InChIKey: UFGZUAACSOMAKB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3c receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced calcium mobilization after 24 hrs by FLIPR assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 365.39, ALogP 2.65, HBA 5, HBD 2, PSA 93.19, QED 0.75
Compound (SMILES): Cc1ccc(-c2ccc(C3(C(C)C)OC(=O)NC3=O)c(=O)[nH]2)cc1C
InChIKey: LGHLQZNFGUFOSJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3c receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced calcium mobilization after 24 hrs by FLIPR assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 340.38, ALogP 2.78, HBA 4, HBD 2, PSA 88.26, QED 0.9
Compound (SMILES): CC(C)C1(c2ccc(-c3ccc4cccc(F)c4c3)[nH]c2=O)OC(=O)NC1=O
InChIKey: HBIUBRAEDHJWRD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3c receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced calcium mobilization after 24 hrs by FLIPR assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 380.38, ALogP 3.45, HBA 4, HBD 2, PSA 88.26, QED 0.73
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2C)n1
InChIKey: AYXKDCNGRBXXLP-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 502.4, ALogP 4.79, HBA 5, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2F)n1
InChIKey: RQGAXIDPYFPPMW-IBGZPJMESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 506.36, ALogP 4.62, HBA 5, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): CNc1cccc(CCOc2c(C)cc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2C)n1
InChIKey: FAEHBENUBLUAIB-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 516.43, ALogP 5.09, HBA 5, HBD 3, PSA 100.55, QED 0.35
Compound (SMILES): CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)s2)n1
InChIKey: NWOOORGYRVRDTD-IBGZPJMESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 492.43, ALogP 5.09, HBA 5, HBD 3, PSA 91.32, QED 0.37
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)nc2)n1
InChIKey: PVQYTVXYFKKNTQ-IBGZPJMESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 489.36, ALogP 3.87, HBA 6, HBD 3, PSA 113.44, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cn2)n1
InChIKey: QQLUALUDFDCTAP-SFHVURJKSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 489.36, ALogP 3.87, HBA 6, HBD 3, PSA 113.44, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: ZJIPAWSHYBXAKX-CCDWMCETSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 483.63, ALogP 4.25, HBA 5, HBD 3, PSA 83.48, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: FBJQDUYQPYABBR-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by cells based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 483.63, ALogP 4.25, HBA 5, HBD 3, PSA 83.48, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: ZZIYYUNIVIIWAU-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by cells based assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 501.62, ALogP 4.39, HBA 5, HBD 3, PSA 83.48, QED 0.5
Compound (SMILES): CCCN(CCC)c1ncc(Cl)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN)n1
InChIKey: UQPZKEXXBOMPFF-NDEPHWFRSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarization Assay (FPA): The assays were performed in black flat-bottom 384-well plates. The final assay volume was 50 μl prepared from additions of Gst-Bcl-2 (Bcl-2: GENBANK® Accession No. P10415), fluoresceinated 18-mer BIM peptide (NH2-YYANFEDGIRRLEQAIWI-[FAM]) (SEQ ID NO: 1), and test compounds in assay buffer consisting of 20 mM Sodium Phosphate, 1 mM EDTA, 50 mM NaCl, and 0.05% Pluronic Acid. The reaction was incubated at room temperature for 60 minutes and fluorescence polarization of the reaction was detected on the LJL Plate Reader. Inhibition data were calculated from mP values generated by the no protein control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentrations of reagents in the assay were 4.9 nM BCL-2, 5 nM fluoresceinated 18-mer BIM peptide and 1% DMSO.
Measurement: IC50 = 5.09 nM (pChEMBL 8.289999961853027)
Descriptors: MW 745.73, ALogP 6.87, HBA 8, HBD 2, PSA 138.59, QED 0.15
Compound (SMILES): CCCN(CCC)c1ncc(Cl)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIKey: KNOSJNLSDKBBLW-NDEPHWFRSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Fluorescence Resonance Energy Transfer Assay (FRET): The assays were performed in black flat-bottom 384-well plates. The final assay volume was 55 μl prepared from additions of Biotin-Bcl-xL (Bcl-xL: GENBANK® Accession No. Q07817), fluoresceinated 18-mer BIM peptide (NH2-YYANFEDGIRRLEQAIWI-[FAM]) (SEQ ID NO: 1), Streptavidin-Terbium FRET detection reagent, and test compounds in assay buffer consisting of 20 mM Sodium Phosphate, 1 mM EDTA, 50 mM NaCl, and 0.05% Pluronic Acid. The reaction was incubated at room temperature for 60 minutes. After 60 minutes, 5 μL of Streptavidin-Terbium FRET detection reagent (Perkin Elmer) was added to the reaction mixture and incubated at room temperature in the dark for 30 mins. The FRET signal generated by the reaction was detected on the Envision Plate Reader Inhibition data were calculated from FRET values generated by the no protein control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay was 10 nM Bcl-xL, 5 nM fluo
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 746.72, ALogP 6.91, HBA 8, HBD 2, PSA 132.8, QED 0.15
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: JYHBVPJICQHVKX-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarization Assay (FPA): The assays were performed in black flat-bottom 384-well plates. The final assay volume was 50 μl prepared from additions of Gst-Bcl-2 (Bcl-2: GENBANK® Accession No. P10415), fluoresceinated 18-mer BIM peptide (NH2-YYANFEDGIRRLEQAIWI-[FAM]) (SEQ ID NO: 1), and test compounds in assay buffer consisting of 20 mM Sodium Phosphate, 1 mM EDTA, 50 mM NaCl, and 0.05% Pluronic Acid. The reaction was incubated at room temperature for 60 minutes and fluorescence polarization of the reaction was detected on the LJL Plate Reader. Inhibition data were calculated from mP values generated by the no protein control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentrations of reagents in the assay were 4.9 nM BCL-2, 5 nM fluoresceinated 18-mer BIM peptide and 1% DMSO.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 740.33, ALogP 7.35, HBA 7, HBD 1, PSA 121.68, QED 0.14
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(I)c4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: ZCJXKCAZRTUQTM-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarization Assay (FPA): The assays were performed in black flat-bottom 384-well plates. The final assay volume was 50 μl prepared from additions of Gst-Bcl-2 (Bcl-2: GENBANK® Accession No. P10415), fluoresceinated 18-mer BIM peptide (NH2-YYANFEDGIRRLEQAIWI-[FAM]) (SEQ ID NO: 1), and test compounds in assay buffer consisting of 20 mM Sodium Phosphate, 1 mM EDTA, 50 mM NaCl, and 0.05% Pluronic Acid. The reaction was incubated at room temperature for 60 minutes and fluorescence polarization of the reaction was detected on the LJL Plate Reader. Inhibition data were calculated from mP values generated by the no protein control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentrations of reagents in the assay were 4.9 nM BCL-2, 5 nM fluoresceinated 18-mer BIM peptide and 1% DMSO.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 866.22, ALogP 7.95, HBA 7, HBD 1, PSA 121.68, QED 0.13
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccc(I)cc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: DKJBPPVETUSFTM-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarization Assay (FPA): The assays were performed in black flat-bottom 384-well plates. The final assay volume was 50 μl prepared from additions of Gst-Bcl-2 (Bcl-2: GENBANK® Accession No. P10415), fluoresceinated 18-mer BIM peptide (NH2-YYANFEDGIRRLEQAIWI-[FAM]) (SEQ ID NO: 1), and test compounds in assay buffer consisting of 20 mM Sodium Phosphate, 1 mM EDTA, 50 mM NaCl, and 0.05% Pluronic Acid. The reaction was incubated at room temperature for 60 minutes and fluorescence polarization of the reaction was detected on the LJL Plate Reader. Inhibition data were calculated from mP values generated by the no protein control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentrations of reagents in the assay were 4.9 nM BCL-2, 5 nM fluoresceinated 18-mer BIM peptide and 1% DMSO.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 866.22, ALogP 7.95, HBA 7, HBD 1, PSA 121.68, QED 0.13
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4CC)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: QMWOKQCCJRCJHO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarization Assay (FPA): The assays were performed in black flat-bottom 384-well plates. The final assay volume was 50 μl prepared from additions of Gst-Bcl-2 (Bcl-2: GENBANK® Accession No. P10415), fluoresceinated 18-mer BIM peptide (NH2-YYANFEDGIRRLEQAIWI-[FAM]) (SEQ ID NO: 1), and test compounds in assay buffer consisting of 20 mM Sodium Phosphate, 1 mM EDTA, 50 mM NaCl, and 0.05% Pluronic Acid. The reaction was incubated at room temperature for 60 minutes and fluorescence polarization of the reaction was detected on the LJL Plate Reader. Inhibition data were calculated from mP values generated by the no protein control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentrations of reagents in the assay were 4.9 nM BCL-2, 5 nM fluoresceinated 18-mer BIM peptide and 1% DMSO.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 759.37, ALogP 6.58, HBA 8, HBD 1, PSA 124.92, QED 0.16
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4Cc3ccc(Cl)c(Cl)c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: LSUYYAQQSRUTLE-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarization Assay (FPA): The assays were performed in black flat-bottom 384-well plates. The final assay volume was 50 μl prepared from additions of Gst-Bcl-2 (Bcl-2: GENBANK® Accession No. P10415), fluoresceinated 18-mer BIM peptide (NH2-YYANFEDGIRRLEQAIWI-[FAM]) (SEQ ID NO: 1), and test compounds in assay buffer consisting of 20 mM Sodium Phosphate, 1 mM EDTA, 50 mM NaCl, and 0.05% Pluronic Acid. The reaction was incubated at room temperature for 60 minutes and fluorescence polarization of the reaction was detected on the LJL Plate Reader. Inhibition data were calculated from mP values generated by the no protein control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentrations of reagents in the assay were 4.9 nM BCL-2, 5 nM fluoresceinated 18-mer BIM peptide and 1% DMSO.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 890.33, ALogP 9.06, HBA 8, HBD 1, PSA 124.92, QED 0.12
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl
InChIKey: XCELGEHXWSGXLN-XIFFEERXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarization Assay (FPA): The assays were performed in black flat-bottom 384-well plates. The final assay volume was 50 μl prepared from additions of Gst-Bcl-2 (Bcl-2: GENBANK® Accession No. P10415), fluoresceinated 18-mer BIM peptide (NH2-YYANFEDGIRRLEQAIWI-[FAM]) (SEQ ID NO: 1), and test compounds in assay buffer consisting of 20 mM Sodium Phosphate, 1 mM EDTA, 50 mM NaCl, and 0.05% Pluronic Acid. The reaction was incubated at room temperature for 60 minutes and fluorescence polarization of the reaction was detected on the LJL Plate Reader. Inhibition data were calculated from mP values generated by the no protein control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentrations of reagents in the assay were 4.9 nM BCL-2, 5 nM fluoresceinated 18-mer BIM peptide and 1% DMSO.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 770.35, ALogP 6.71, HBA 8, HBD 2, PSA 141.91, QED 0.14
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2COCCCOC)c(C)c1Cl
InChIKey: OOVIUEHMYLEWMZ-QNGWXLTQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarization Assay (FPA): The assays were performed in black flat-bottom 384-well plates. The final assay volume was 50 μl prepared from additions of Gst-Bcl-2 (Bcl-2: GENBANK® Accession No. P10415), fluoresceinated 18-mer BIM peptide (NH2-YYANFEDGIRRLEQAIWI-[FAM]) (SEQ ID NO: 1), and test compounds in assay buffer consisting of 20 mM Sodium Phosphate, 1 mM EDTA, 50 mM NaCl, and 0.05% Pluronic Acid. The reaction was incubated at room temperature for 60 minutes and fluorescence polarization of the reaction was detected on the LJL Plate Reader. Inhibition data were calculated from mP values generated by the no protein control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentrations of reagents in the assay were 4.9 nM BCL-2, 5 nM fluoresceinated 18-mer BIM peptide and 1% DMSO.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 842.46, ALogP 7.77, HBA 9, HBD 1, PSA 140.14, QED 0.09
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2COCCN(C)C)c(C)c1Cl
InChIKey: ODXSIKZDKOKTPJ-QNGWXLTQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarization Assay (FPA): The assays were performed in black flat-bottom 384-well plates. The final assay volume was 50 μl prepared from additions of Gst-Bcl-2 (Bcl-2: GENBANK® Accession No. P10415), fluoresceinated 18-mer BIM peptide (NH2-YYANFEDGIRRLEQAIWI-[FAM]) (SEQ ID NO: 1), and test compounds in assay buffer consisting of 20 mM Sodium Phosphate, 1 mM EDTA, 50 mM NaCl, and 0.05% Pluronic Acid. The reaction was incubated at room temperature for 60 minutes and fluorescence polarization of the reaction was detected on the LJL Plate Reader. Inhibition data were calculated from mP values generated by the no protein control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentrations of reagents in the assay were 4.9 nM BCL-2, 5 nM fluoresceinated 18-mer BIM peptide and 1% DMSO.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 841.48, ALogP 7.29, HBA 9, HBD 1, PSA 134.15, QED 0.1
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN)c(C)c1Cl
InChIKey: RDUZUQBPRJAAOZ-XIFFEERXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarization Assay (FPA): The assays were performed in black flat-bottom 384-well plates. The final assay volume was 50 μl prepared from additions of Gst-Bcl-2 (Bcl-2: GENBANK® Accession No. P10415), fluoresceinated 18-mer BIM peptide (NH2-YYANFEDGIRRLEQAIWI-[FAM]) (SEQ ID NO: 1), and test compounds in assay buffer consisting of 20 mM Sodium Phosphate, 1 mM EDTA, 50 mM NaCl, and 0.05% Pluronic Acid. The reaction was incubated at room temperature for 60 minutes and fluorescence polarization of the reaction was detected on the LJL Plate Reader. Inhibition data were calculated from mP values generated by the no protein control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentrations of reagents in the assay were 4.9 nM BCL-2, 5 nM fluoresceinated 18-mer BIM peptide and 1% DMSO.
Measurement: IC50 = 8.41 nM (pChEMBL 8.069999694824219)
Descriptors: MW 769.37, ALogP 6.67, HBA 8, HBD 2, PSA 147.7, QED 0.14
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc(OC)c1OC
InChIKey: KVQVEZQDNHMQJV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-labelled cyclopamine from human Smo receptor expressed in HEK293 cells after 2 hrs by fluorescence microscopy
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 465.53, ALogP 4.09, HBA 6, HBD 3, PSA 97.92, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(C[C@@H](O)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: WRMXZVCISFLWNB-CGDFKPNQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells stably expressing APP
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 499.63, ALogP 3.22, HBA 6, HBD 4, PSA 103.71, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(C[C@H](O)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: WRMXZVCISFLWNB-LRJSQAIZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells stably expressing APP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 499.63, ALogP 3.22, HBA 6, HBD 4, PSA 103.71, QED 0.44
Compound (SMILES): COCC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(C[C@H](O)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: BTFSGRXNMSERHF-XULSNMAVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells stably expressing APP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 529.65, ALogP 2.85, HBA 7, HBD 4, PSA 112.94, QED 0.37
Compound (SMILES): CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)CF)C[C@]1(C[C@H](O)C1)O2
InChIKey: QDNYUOBQNJAFJZ-KCNRKALRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells stably expressing APP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 517.62, ALogP 3.17, HBA 6, HBD 4, PSA 103.71, QED 0.41
Compound (SMILES): C=CC[C@H](NC(C)=O)[C@H](O)CN[C@H]1C[C@]2(C[C@H](O)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: VZTLFHHYQQNUSZ-CCCKFAPSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells stably expressing APP
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 431.58, ALogP 2.42, HBA 6, HBD 4, PSA 103.71, QED 0.47
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: XUISHROIRBHOIM-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphavbeta3 in human A375M cells assessed as inhibition of cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 514.41, ALogP 4.79, HBA 5, HBD 3, PSA 100.55, QED 0.38
Compound (SMILES): O=C(Cc1ccc2c(n1)NCCC2)Nc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: PQPGXHCKTBRKTN-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+ and MK-0429
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 527.41, ALogP 4.35, HBA 5, HBD 4, PSA 120.42, QED 0.35
Compound (SMILES): O=C(NCc1ccc2c(n1)NCCC2)c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: QKJVOACJWLIFLA-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+ and MK-0429
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 527.41, ALogP 4.1, HBA 5, HBD 4, PSA 120.42, QED 0.35
Compound (SMILES): CN1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)ccc21
InChIKey: OEPVDEQVNNISKB-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphavbeta3 in human A375M cells assessed as inhibition of cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 529.42, ALogP 4.3, HBA 6, HBD 3, PSA 103.79, QED 0.38
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCO3)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: VFNZJTWWZVYTGA-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+ and MK-0429
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 516.38, ALogP 4.24, HBA 6, HBD 3, PSA 109.78, QED 0.39
Compound (SMILES): COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2)cn1
InChIKey: LSAHZFHCOBEICB-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+ and MK-0429
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 425.53, ALogP 2.57, HBA 7, HBD 2, PSA 90.82, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: BLSPWFIREKMTOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 539.64, ALogP 2.93, HBA 9, HBD 1, PSA 95.83, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-n1c(C)nc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: FRLOOESVQNSHDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 553.67, ALogP 3.24, HBA 9, HBD 1, PSA 95.83, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: AYOQBSVJMUNSBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 538.65, ALogP 3.53, HBA 8, HBD 1, PSA 82.94, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: UNDNYCTWQBAYNX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 453.55, ALogP 3.7, HBA 6, HBD 1, PSA 70.47, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1-n1c(C)nc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: UHANRLPBXKNFEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.57, ALogP 4.01, HBA 6, HBD 1, PSA 70.47, QED 0.49
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1
InChIKey: UEAUYQCUAUXUNU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 483.57, ALogP 3.71, HBA 7, HBD 1, PSA 79.7, QED 0.47
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C)c(-n3cnc4ccc(N5CCN(C)CC5)cc4c3=O)c2)c1
InChIKey: GVXLYANMNMFHLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 483.57, ALogP 3.71, HBA 7, HBD 1, PSA 79.7, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: BIKQADPLOWBGGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 478.56, ALogP 3.57, HBA 7, HBD 1, PSA 94.26, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: SIIRMPMJLBEIDY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 478.56, ALogP 3.57, HBA 7, HBD 1, PSA 94.26, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1-n1c(C)nc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: JQJUKNZIDWSPSQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 492.58, ALogP 3.88, HBA 7, HBD 1, PSA 94.26, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2F)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: ABNSJBVKFVKZEX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 471.54, ALogP 3.84, HBA 6, HBD 1, PSA 70.47, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(F)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: NXSHXRYCEDMQMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 471.54, ALogP 3.84, HBA 6, HBD 1, PSA 70.47, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)C2CCOCC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: AJHJTBVUWBAFQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 461.57, ALogP 2.81, HBA 7, HBD 1, PSA 79.7, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)C2CCC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: QANOYHPJGUQUJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 431.54, ALogP 3.18, HBA 6, HBD 1, PSA 70.47, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)C2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: VDFIDAZBTUTWTF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 417.51, ALogP 2.79, HBA 6, HBD 1, PSA 70.47, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)c2cccnc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: IPUCHPPTULKYHS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 454.53, ALogP 3.09, HBA 7, HBD 1, PSA 83.36, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2ccno2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: WXNZQVYLCGNHQK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 444.5, ALogP 2.69, HBA 8, HBD 1, PSA 96.5, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2cscn2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: CKXJLNSNPZFRGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 460.56, ALogP 3.15, HBA 8, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2cncs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: WCCAEYPMNBWANP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 460.56, ALogP 3.15, HBA 8, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2nccs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: MUMXYSVNTGFAHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.56, ALogP 3.15, HBA 8, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2ccoc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: NJOPZZLYRDEEQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 443.51, ALogP 3.29, HBA 7, HBD 1, PSA 83.61, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2ccoc2)cc1-n1c(C)nc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: POFNONHQILAECE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 457.53, ALogP 3.6, HBA 7, HBD 1, PSA 83.61, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: NTNFDIJJIGPXPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 453.55, ALogP 3.7, HBA 6, HBD 1, PSA 70.47, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2nccs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: BLDPIMMVZOJKJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 460.56, ALogP 3.15, HBA 8, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): Cc1csc(NC(=O)c2ccc(C)c(-n3cnc4ccc(N5CCN(C)CC5)cc4c3=O)c2)n1
InChIKey: DISFQBLEAJNFJC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 474.59, ALogP 3.46, HBA 8, HBD 1, PSA 83.36, QED 0.49
Compound (SMILES): Cc1cnc(NC(=O)c2ccc(C)c(-n3cnc4ccc(N5CCN(C)CC5)cc4c3=O)c2)s1
InChIKey: YWEDUCUAPALBPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.59, ALogP 3.46, HBA 8, HBD 1, PSA 83.36, QED 0.49
Compound (SMILES): COc1cc(C(=O)NC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc(OC)c1OC
InChIKey: QYEHHIQOIAJQAY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-labelled cyclopamine from human Smo receptor expressed in HEK293 cells after 2 hrs by fluorescence microscopy
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 449.46, ALogP 3.93, HBA 6, HBD 3, PSA 114.99, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: YPWGXALFLMAGJH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 357.21, ALogP 4.09, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): CN(C)CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: FGNHHQRGJTYKKZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR autophosphorylation in human A549 cells incubated for 1 hr followed by compound washout measured after 8 hrs by Western blot analysis
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 414.31, ALogP 4.03, HBA 5, HBD 2, PSA 70.15, QED 0.64
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCN(C)C
InChIKey: FVHRPBPPQDUXSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: MST1/MST2 Biochemical LanthaScreen Eu Kinase Binding Assay: MST1 and MST2 biochemical LanthaScreen Eu Kinase Binding Assay was based on the binding and displacement of kinase tracer to the kinase of interest. Compounds in 1000×DMSO stock solution was dispensed using automated dispensing system (Labcyte) to 384 well Corning Microplate at 15 nL, 5 uL of Kinase buffer A was added to each well. Plates were shaken and incubated for 1 min to ensure well dissolution of compounds. Kinase/Antibody mixture was added at a final concentration of 5 nM and 2 nM and kinase tracer 222 solution at a final concentration of 100 nM in a total volume of 20 uL. Plates were incubated for 1.5 hrs in dark at room temperature and assay plates were scanned on Envision plate reader with excitation: 340 nM and kinase Tracer Emission at 665 nM.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 545.04, ALogP 5.77, HBA 8, HBD 2, PSA 112.4, QED 0.24
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCN1CCCCC1
InChIKey: KNUFYYKLIKWKII-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant autophosphorylation in human NCI-H1975 cells after 1 hr by Western blot analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 585.11, ALogP 6.69, HBA 8, HBD 2, PSA 112.4, QED 0.2