lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(=O)n(C2CCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ncccc21
InChIKey: IDXXQXPYKNNTDF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.51, ALogP 4.26, HBA 8, HBD 0, PSA 81.98, QED 0.42
Compound (SMILES): CCn1c(=O)n([C@@H]2CCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ncccc21
InChIKey: IDXXQXPYKNNTDF-GOSISDBHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 440.51, ALogP 4.26, HBA 8, HBD 0, PSA 81.98, QED 0.42
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ncccc21
InChIKey: IDXXQXPYKNNTDF-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 440.51, ALogP 4.26, HBA 8, HBD 0, PSA 81.98, QED 0.42
Compound (SMILES): Cn1c(=O)n(C2CCN(c3nccc(-c4cc5ccccc5o4)n3)CC2)c2ccccc21
InChIKey: ZBUCFEKOUQYQCK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.49, ALogP 4.38, HBA 7, HBD 0, PSA 69.09, QED 0.43
Compound (SMILES): Cn1c(=O)n(C2CCCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ccccc21
InChIKey: YPTLBWYPBTYHLH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 439.52, ALogP 4.77, HBA 7, HBD 0, PSA 69.09, QED 0.4
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3ncc(-c4cc5ccccc5o4)cn3)C2)c2ncccc21
InChIKey: YMEYKMCREDIQJP-IBGZPJMESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.51, ALogP 4.26, HBA 8, HBD 0, PSA 81.98, QED 0.42
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3ccnc(-c4cc5ccccc5o4)n3)C2)c2ccccc21
InChIKey: HNAXTPUAJURCOW-IBGZPJMESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 439.52, ALogP 4.87, HBA 7, HBD 0, PSA 69.09, QED 0.4
Compound (SMILES): CCn1c(=O)n(C2CCCN(c3cc(-c4cc5ccccc5o4)ncn3)C2)c2ncccc21
InChIKey: XOQXUCUTFBBSGW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 440.51, ALogP 4.26, HBA 8, HBD 0, PSA 81.98, QED 0.42
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3cc(-c4cc5ccccc5o4)nc(N)n3)C2)c2ncccc21
InChIKey: QFXIPDZEIKQHCZ-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 455.52, ALogP 3.84, HBA 9, HBD 1, PSA 108, QED 0.44
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3nccc(-c4ccccc4)n3)C2)c2ncccc21
InChIKey: MMRUYXUSPJFWKJ-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 400.49, ALogP 3.52, HBA 7, HBD 0, PSA 68.84, QED 0.52
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3ccnc(-c4ccccc4F)n3)C2)c2ccccc21
InChIKey: JAORYJZSKWHLAL-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 417.49, ALogP 4.26, HBA 6, HBD 0, PSA 55.95, QED 0.5
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3ccnc(-c4cccc(F)c4)n3)C2)c2ccccc21
InChIKey: LEDRNPXSCNLHTE-IBGZPJMESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 417.49, ALogP 4.26, HBA 6, HBD 0, PSA 55.95, QED 0.5
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3ccnc(-c4ccc(F)cc4)n3)C2)c2ccccc21
InChIKey: WCHKBNSTCRGDQJ-IBGZPJMESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 417.49, ALogP 4.26, HBA 6, HBD 0, PSA 55.95, QED 0.5
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3ccnc(-c4ccc(Cl)cc4)n3)C2)c2ccccc21
InChIKey: PCLDJIBOFBMGLK-IBGZPJMESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 433.94, ALogP 4.77, HBA 6, HBD 0, PSA 55.95, QED 0.46
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3ccnc(-c4ccc(C)cc4)n3)C2)c2ccccc21
InChIKey: IOQQNBHFWBPNSF-FQEVSTJZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 413.53, ALogP 4.43, HBA 6, HBD 0, PSA 55.95, QED 0.5
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3ccnc(-c4ccc(Cl)s4)n3)C2)c2ccccc21
InChIKey: NGYLGKJFTFTOSD-HNNXBMFYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 439.97, ALogP 4.84, HBA 7, HBD 0, PSA 55.95, QED 0.46
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3nccc(-c4ccc(F)cc4)n3)C2)c2ncccc21
InChIKey: XWGSDOXTZGMGQV-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 418.48, ALogP 3.66, HBA 7, HBD 0, PSA 68.84, QED 0.51
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3nccc(-c4cccs4)n3)C2)c2ncccc21
InChIKey: JUJZRLWKNXLVPN-HNNXBMFYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 406.52, ALogP 3.58, HBA 8, HBD 0, PSA 68.84, QED 0.52
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3nccc(-c4ccc(Cl)s4)n3)C2)c2ncccc21
InChIKey: LUUJSZJFOWCYDK-AWEZNQCLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 440.96, ALogP 4.23, HBA 8, HBD 0, PSA 68.84, QED 0.47
Compound (SMILES): O=c1n(CC(F)(F)F)c2cccnc2n1[C@H]1CCCN(c2nccc(-c3ccc(Cl)s3)n2)C1
InChIKey: MWAWTCMUQLWGIQ-ZDUSSCGKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.93, ALogP 4.77, HBA 8, HBD 0, PSA 68.84, QED 0.41
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2ncccc21
InChIKey: KPHKKPXBQCDXEL-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.58, ALogP 4.73, HBA 8, HBD 0, PSA 68.84, QED 0.39
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3cc(-c4ccc(F)cc4)nc(N)n3)C2)c2ncccc21
InChIKey: GOAHJOYNOINZBH-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 433.49, ALogP 3.24, HBA 8, HBD 1, PSA 94.86, QED 0.53
Compound (SMILES): Cn1cc(C2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc21
InChIKey: DAMCTIRKMGYTMY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 425.56, ALogP 5.63, HBA 6, HBD 0, PSA 46.84, QED 0.38
Compound (SMILES): N#CCn1cc(C2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc21
InChIKey: UGDFHKDERAZDTE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 450.57, ALogP 5.62, HBA 7, HBD 0, PSA 70.63, QED 0.36
Compound (SMILES): Cc1[nH]c2ncccc2c1C1CCCN(c2nccc(-c3cc4ccccc4s3)n2)C1
InChIKey: NJIDNYJBNGUBJU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 425.56, ALogP 5.93, HBA 5, HBD 1, PSA 57.7, QED 0.39
Compound (SMILES): CCn1c(C)c(C2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc21
InChIKey: DPEMSOSNHCCDGQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.62, ALogP 6.42, HBA 6, HBD 0, PSA 46.84, QED 0.31
Compound (SMILES): CCS(=O)(=O)NCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: BOZUAKRAAYEOLG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 456.53, ALogP 4.03, HBA 5, HBD 1, PSA 76.88, QED 0.71
Compound (SMILES): CCCS(=O)(=O)NCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: CLPWJRQJAHLUQT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 470.56, ALogP 4.42, HBA 5, HBD 1, PSA 76.88, QED 0.65
Compound (SMILES): CCSCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: UAYZIYYBLXQLES-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 423.55, ALogP 6.24, HBA 4, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): CC[S+]([O-])CCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: HDJZSGDARWVVJV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 439.55, ALogP 5.25, HBA 4, HBD 0, PSA 53.77, QED 0.58
Compound (SMILES): CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: ZQPJDHAUCVEXLU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 455.55, ALogP 4.92, HBA 5, HBD 0, PSA 64.85, QED 0.62
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(C)(=O)=O)(CC1)CC2
InChIKey: FZVYZFRWYBAMAX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 441.52, ALogP 4.53, HBA 5, HBD 0, PSA 64.85, QED 0.68
Compound (SMILES): CCCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: ZRWCLFICBXDDJY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 469.57, ALogP 5.31, HBA 5, HBD 0, PSA 64.85, QED 0.55
Compound (SMILES): CC(C)S(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: KGLIHOPUIXJEHX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 469.57, ALogP 5.31, HBA 5, HBD 0, PSA 64.85, QED 0.58
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(=O)(=O)C(C)(C)C)(CC1)CC2
InChIKey: GHISAKGSVUVTIE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 483.6, ALogP 5.7, HBA 5, HBD 0, PSA 64.85, QED 0.55
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(=O)(=O)c3ccccc3)(CC1)CC2
InChIKey: JBDITXLBFFQSTN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 503.59, ALogP 5.96, HBA 5, HBD 0, PSA 64.85, QED 0.42
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(=O)(=O)c3ccc(F)cc3)(CC1)CC2
InChIKey: MVGZKTAXQNUWOV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 521.58, ALogP 6.1, HBA 5, HBD 0, PSA 64.85, QED 0.29
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(=O)(=O)C(F)(F)F)(CC1)CC2
InChIKey: SYOUVVMHXMQLMO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 495.49, ALogP 5.42, HBA 5, HBD 0, PSA 64.85, QED 0.52
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(=O)(=O)CC(F)(F)F)(CC1)CC2
InChIKey: NVNIPOVLJBAUGM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 509.52, ALogP 5.46, HBA 5, HBD 0, PSA 64.85, QED 0.49
Compound (SMILES): CCS(=O)(=O)CC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: IIUAOVVCEISVLV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 441.52, ALogP 4.53, HBA 5, HBD 0, PSA 64.85, QED 0.68
Compound (SMILES): CCS(=O)(=O)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: ORQZQBUNAMJFCY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 469.57, ALogP 5.31, HBA 5, HBD 0, PSA 64.85, QED 0.55
Compound (SMILES): CCS(=O)(=O)CCCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: OJOIZXGLYDYZSP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 483.6, ALogP 5.7, HBA 5, HBD 0, PSA 64.85, QED 0.45
Compound (SMILES): CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4Cl)n3C)(CC1)CC2
InChIKey: UEVJSVSXEAWSIN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 421.99, ALogP 4.55, HBA 5, HBD 0, PSA 64.85, QED 0.69
Compound (SMILES): CCS(=O)(=O)CCC12CCC(c3nnc(-c4cccc(Cl)c4)n3C)(CC1)CC2
InChIKey: FDUGOQBNTQPANC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 421.99, ALogP 4.55, HBA 5, HBD 0, PSA 64.85, QED 0.69
Compound (SMILES): CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccc(Cl)cc4)n3C)(CC1)CC2
InChIKey: ADLLAELRQCIVNK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 421.99, ALogP 4.55, HBA 5, HBD 0, PSA 64.85, QED 0.69
Compound (SMILES): CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccc(O)cc4Cl)n3C)(CC1)CC2
InChIKey: DKVFLOAIDJATMS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 437.99, ALogP 4.26, HBA 6, HBD 1, PSA 85.08, QED 0.73
Compound (SMILES): CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4Br)n3C)(CC1)CC2
InChIKey: VRYRRYFFSYUFNW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.45, ALogP 4.66, HBA 5, HBD 0, PSA 64.85, QED 0.62
Compound (SMILES): CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4C)n3C)(CC1)CC2
InChIKey: BRPRVVJRJMNSBE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.58, ALogP 4.21, HBA 5, HBD 0, PSA 64.85, QED 0.73
Compound (SMILES): CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4F)n3C)(CC1)CC2
InChIKey: LOLPZHHJXGSPLZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 405.54, ALogP 4.04, HBA 5, HBD 0, PSA 64.85, QED 0.73
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: YKHBDAXQBMVSEH-QOMFFSOSSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium BoNT/A protease light chain
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 542.8, ALogP 7.41, HBA 4, HBD 2, PSA 83.83, QED 0.27
Compound (SMILES): Cc1c(C2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc2n1CC#N
InChIKey: OZRJTNXVIRAQAD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 464.6, ALogP 5.92, HBA 7, HBD 0, PSA 70.63, QED 0.33
Compound (SMILES): Cc1c(C2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc2n1CCO
InChIKey: RXVRDGZXPYUYJA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 469.61, ALogP 5.39, HBA 7, HBD 1, PSA 67.07, QED 0.37
Compound (SMILES): Cc1c([C@@H]2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc2n1CCO
InChIKey: RXVRDGZXPYUYJA-HXUWFJFHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.61, ALogP 5.39, HBA 7, HBD 1, PSA 67.07, QED 0.37
Compound (SMILES): Cc1c([C@H]2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc2n1CCO
InChIKey: RXVRDGZXPYUYJA-FQEVSTJZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 469.61, ALogP 5.39, HBA 7, HBD 1, PSA 67.07, QED 0.37
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)(C)O)C(C)(C)C)c1ccccc1
InChIKey: DMUJWCCZEKFJQH-APNLASKRSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV-1 recombinant protease L40I mutant
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 713.9, ALogP 2.27, HBA 9, HBD 6, PSA 186.4, QED 0.18
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NNC(C)(C)C)C(C)(C)C)c1ccccc1
InChIKey: WFEGIEYTJHJHOO-APNLASKRSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV-1 recombinant protease L40I mutant
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 712.91, ALogP 2.8, HBA 9, HBD 6, PSA 178.2, QED 0.18
Compound (SMILES): CC(C)(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: LDCJORNFNIYWAE-YVZPFGSISA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV-1 recombinant protease L40I mutant
Measurement: IC50 = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 710.94, ALogP 2.26, HBA 8, HBD 6, PSA 182.96, QED 0.18
Compound (SMILES): CC(C)(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCN)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: BVBAHIZAJVEBJA-WABYMJCHSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV-1 recombinant protease L40I mutant
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 724.97, ALogP 2.65, HBA 8, HBD 6, PSA 182.96, QED 0.17
Compound (SMILES): CC(C)(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCN)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: LCERWCBEJGSRGW-LYTRPQFFSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV-1 recombinant protease L40I mutant
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 739, ALogP 3.04, HBA 8, HBD 6, PSA 182.96, QED 0.16
Compound (SMILES): CN[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)(C)C)C(C)(C)C)c1ccccc1
InChIKey: HWLFXGMKBPQQDU-OTJWULCMSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV-1 recombinant protease L40I mutant
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 667.92, ALogP 3.41, HBA 7, HBD 5, PSA 139.87, QED 0.23
Compound (SMILES): CCN[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)(C)C)C(C)(C)C)c1ccccc1
InChIKey: RVAOZWYEMRQSCS-WQOITCGXSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV-1 recombinant protease L40I mutant
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 681.94, ALogP 3.8, HBA 7, HBD 5, PSA 139.87, QED 0.22
Compound (SMILES): CCc1c(C(=O)c2ccccc2)n(COCc2ccccc2)c(=O)n(O)c1=O
InChIKey: OZJBFZBYZYCWDF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.4, ALogP 2.21, HBA 7, HBD 1, PSA 90.53, QED 0.5
Compound (SMILES): CCc1c(C(=O)c2ccccc2)n(COCc2ccc(F)cc2)c(=O)n(O)c1=O
InChIKey: XDLYHOODTYRWHV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 398.39, ALogP 2.35, HBA 7, HBD 1, PSA 90.53, QED 0.49
Compound (SMILES): CCc1c(C(=O)c2cc(C)cc(C)c2)n(COCc2ccc(F)cc2)c(=O)n(O)c1=O
InChIKey: BFIHHAHRELSFNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 426.44, ALogP 2.97, HBA 7, HBD 1, PSA 90.53, QED 0.46
Compound (SMILES): CCc1c(C(=O)c2cc(C)cc(C)c2)n(COCc2ccccc2)c(=O)n(O)c1=O
InChIKey: BOWRCKMRCGDSPP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.45, ALogP 2.83, HBA 7, HBD 1, PSA 90.53, QED 0.48
Compound (SMILES): CCc1c(C(=O)c2ccccc2)n(COCCc2ccc(F)cc2)c(=O)n(O)c1=O
InChIKey: NYHMPQYOHSPODN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 412.42, ALogP 2.4, HBA 7, HBD 1, PSA 90.53, QED 0.35
Compound (SMILES): CCc1c(C(=O)c2cc(C)cc(C)c2)n(COCCc2ccc(F)cc2)c(=O)n(O)c1=O
InChIKey: SZAXCRJMFRDHIU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.47, ALogP 3.01, HBA 7, HBD 1, PSA 90.53, QED 0.33
Compound (SMILES): CCOCn1c(C(=O)c2ccccc2)c(CC)c(=O)n(O)c1=O
InChIKey: ZRYLGDHQHLGODH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 318.33, ALogP 1.03, HBA 7, HBD 1, PSA 90.53, QED 0.63
Compound (SMILES): CCOCn1c(C(=O)c2cc(C)cc(C)c2)c(CC)c(=O)n(O)c1=O
InChIKey: ZEGFXBJZSYUMSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 346.38, ALogP 1.65, HBA 7, HBD 1, PSA 90.53, QED 0.63
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2cc[nH]c12
InChIKey: IOAHDHUZGJTQFJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 236.27, ALogP 2.93, HBA 1, HBD 2, PSA 58.88, QED 0.71
Compound (SMILES): N#Cc1cccc(-c2cc(C(N)=O)c3[nH]ccc3c2)c1
InChIKey: XTUGPYDOTAWLHI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 261.28, ALogP 2.81, HBA 2, HBD 2, PSA 82.67, QED 0.74
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(C(N)=O)c3[nH]ccc3c2)cc1
InChIKey: BQWHIFFLANBUPP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 329.38, ALogP 2.31, HBA 3, HBD 3, PSA 105.05, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccccc2Cl)cc2cc[nH]c12
InChIKey: MDOYGZKPHGICFD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 270.72, ALogP 3.59, HBA 1, HBD 2, PSA 58.88, QED 0.73
Compound (SMILES): NC(=O)c1cc(-c2cccc(Cl)c2)cc2cc[nH]c12
InChIKey: ZGJJDVFYTUIBGI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 270.72, ALogP 3.59, HBA 1, HBD 2, PSA 58.88, QED 0.73
Compound (SMILES): NC(=O)c1cc(-c2ccc(Cl)cc2)cc2cc[nH]c12
InChIKey: SLDKXLRAQJSZMW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 270.72, ALogP 3.59, HBA 1, HBD 2, PSA 58.88, QED 0.73
Compound (SMILES): NC(=O)c1cc(-c2cccc(CO)c2)cc2cc[nH]c12
InChIKey: OZUKSMOQTGVDDM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 266.3, ALogP 2.43, HBA 2, HBD 3, PSA 79.11, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccc(CO)cc2)cc2cc[nH]c12
InChIKey: BJSGFMRWYBPCAJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 266.3, ALogP 2.43, HBA 2, HBD 3, PSA 79.11, QED 0.68
Compound (SMILES): COc1ccncc1-c1cc(C(N)=O)c2[nH]ccc2c1
InChIKey: LFTVIGAUPYXAOT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 267.29, ALogP 2.34, HBA 3, HBD 2, PSA 81, QED 0.76
Compound (SMILES): NC(=O)c1cc(-c2cc3ccccc3o2)cc2cc[nH]c12
InChIKey: QQFFFQGAFJUDEI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 276.3, ALogP 3.68, HBA 2, HBD 2, PSA 72.02, QED 0.59
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c(C3CCCNC3)c[nH]c12
InChIKey: WEDULMQJBAQTCR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 319.41, ALogP 3.4, HBA 2, HBD 3, PSA 70.91, QED 0.69
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c(C3CCNCC3)c[nH]c12
InChIKey: VNEKCIHPKSZINU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 319.41, ALogP 3.4, HBA 2, HBD 3, PSA 70.91, QED 0.69
Compound (SMILES): CCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1
InChIKey: ZJPQAWUONSYBKW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 425.55, ALogP 3.85, HBA 3, HBD 2, PSA 96.26, QED 0.63
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1
InChIKey: OOGDWJHWYGKNPI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.55, ALogP 3.85, HBA 3, HBD 2, PSA 96.26, QED 0.65
Compound (SMILES): CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1
InChIKey: UCPWBEUDVDWSCD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 411.53, ALogP 3.46, HBA 3, HBD 2, PSA 96.26, QED 0.67
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)c[nH]c12
InChIKey: BMOPCAUVXKIAKQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 494.02, ALogP 5.16, HBA 3, HBD 2, PSA 96.26, QED 0.4
Compound (SMILES): CCc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1
InChIKey: VPGZIRQWJIZULD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 289.36, ALogP 2.57, HBA 3, HBD 3, PSA 98.21, QED 0.81
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)cc2cc[nH]c12
InChIKey: BACODVKOMBXPLL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 237.26, ALogP 3.53, HBA 1, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): CN(C)C(=O)c1cc(-c2ccccc2)cc2cc[nH]c12
InChIKey: YDYUQGVFMKKPRK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.33, ALogP 3.54, HBA 1, HBD 1, PSA 36.1, QED 0.75
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC#N)CC2)c1
InChIKey: PRAXUIQVVJSJMP-XDSPJLLDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4
Measurement: IC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 734.76, ALogP 8.3, HBA 7, HBD 1, PSA 93.05, QED 0.13
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCOC)c1
InChIKey: XFJSBMXXKPHIIX-NOCHOARKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 699.72, ALogP 7.25, HBA 7, HBD 1, PSA 78.49, QED 0.14
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCN(C)C)c1
InChIKey: GLYFGYIXZOBFGF-GPOMZPHUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4
Measurement: IC50 = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 712.76, ALogP 7.16, HBA 7, HBD 1, PSA 72.5, QED 0.14
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCCNS(C)(=O)=O)c1
InChIKey: TYDNACGHSINKSF-GPOMZPHUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4
Measurement: IC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 776.82, ALogP 6.54, HBA 8, HBD 2, PSA 115.43, QED 0.12
Compound (SMILES): CCNC(=O)NCCCOc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: QSMZHNDKHVVMTF-XDSPJLLDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4
Measurement: IC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 769.81, ALogP 7.31, HBA 7, HBD 3, PSA 110.39, QED 0.1
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC(C)(C)O)c1
InChIKey: VHSIEYYFBUUDJV-NOCHOARKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4
Measurement: IC50 = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 713.74, ALogP 7.37, HBA 7, HBD 2, PSA 89.49, QED 0.14
Compound (SMILES): CCOC(=O)[C@H]1C[C@@H]1COc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: QDNROJXIPJKYJU-CEBSZYIUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4
Measurement: IC50 = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 767.79, ALogP 7.8, HBA 8, HBD 1, PSA 95.56, QED 0.1
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OC[C@H]2C[C@@H]2C(=O)O)c1
InChIKey: CGKWKTZGGPMTQN-AQZQMVTRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4
Measurement: IC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 739.74, ALogP 7.32, HBA 7, HBD 2, PSA 106.56, QED 0.13
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OC[C@H]2C[C@@H]2C(=O)OCC(=O)N(C)C)c1
InChIKey: MYYDRLLCLWPOSB-QBXGCOSESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 824.84, ALogP 6.87, HBA 9, HBD 1, PSA 115.87, QED 0.1
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OC[C@H]2C[C@@H]2C(=O)OCOC(=O)C(C)(C)C)c1
InChIKey: BZIGSAFUTSBRPH-JBFXZEHDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 853.88, ALogP 8.33, HBA 10, HBD 1, PSA 121.86, QED 0.07
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OCc3oc(=O)oc3C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OC[C@H]2C[C@@H]2C(=O)O)c1
InChIKey: BQWHZIJINCMESK-QBXGCOSESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 895.83, ALogP 8.23, HBA 11, HBD 1, PSA 167.42, QED 0.08
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC(=O)O)CC2)c1
InChIKey: ZPWZLFQVLHYFSM-GPOMZPHUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 753.76, ALogP 7.86, HBA 7, HBD 2, PSA 106.56, QED 0.12
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC(C)(C)C(=O)O)c1
InChIKey: KVNPGGYBLPCJSE-NOCHOARKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 741.75, ALogP 7.71, HBA 7, HBD 2, PSA 106.56, QED 0.13
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCC(C)(C)C(=O)O)c1
InChIKey: MVXIVGJQLGJBTD-GPOMZPHUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 755.78, ALogP 8.1, HBA 7, HBD 2, PSA 106.56, QED 0.12
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCCC(C)(C)C(=O)O)c1
InChIKey: NASKVDWGYKOGBO-XDSPJLLDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 769.81, ALogP 8.49, HBA 7, HBD 2, PSA 106.56, QED 0.11
Compound (SMILES): CCC(CC)(CCOc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1)C(=O)O
InChIKey: CGMNUBKHKAKYOW-AARKOHAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 783.83, ALogP 8.88, HBA 7, HBD 2, PSA 106.56, QED 0.1
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCC2(C(=O)O)CCCC2)c1
InChIKey: ZDTOKBCZSLOGNR-AARKOHAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 781.82, ALogP 8.64, HBA 7, HBD 2, PSA 106.56, QED 0.12
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC[C@](C)(OC)C(=O)O)c1
InChIKey: QAIDCNOXZMESAW-JMUKJWEXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 771.78, ALogP 7.48, HBA 8, HBD 2, PSA 115.79, QED 0.11
Compound (SMILES): Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2)cn1
InChIKey: HGQHCYUSXPTRID-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 453.51, ALogP 3.19, HBA 10, HBD 1, PSA 98.81, QED 0.43
Compound (SMILES): c1cc(-n2cnc(N3CCOCC3)n2)ccc1Nc1ncc2ccc(-c3cn[nH]c3)cc2n1
InChIKey: GMOGCDFLNRXOJV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 439.48, ALogP 3.18, HBA 9, HBD 2, PSA 109.67, QED 0.43
Compound (SMILES): c1cc(-n2cnc(N3CCOCC3)n2)ccc1Nc1ncc2ccc(-c3cnoc3)cc2n1
InChIKey: IZXKZRFEKYIOCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 440.47, ALogP 3.45, HBA 10, HBD 1, PSA 107.02, QED 0.44
Compound (SMILES): c1cc(-n2cnc(N3CCOCC3)n2)ccc1Nc1ncc2ccc(N3CCOCC3)cc2n1
InChIKey: WBZKMLDAAVSVJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 458.53, ALogP 2.63, HBA 10, HBD 1, PSA 93.46, QED 0.48
Compound (SMILES): c1cncc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2)c1
InChIKey: VXMIYKLZMPPINV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 450.51, ALogP 3.85, HBA 9, HBD 1, PSA 93.88, QED 0.43
Compound (SMILES): Cc1ccc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2)cn1
InChIKey: ADWCAKSAEQUTHQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 464.53, ALogP 4.16, HBA 9, HBD 1, PSA 93.88, QED 0.41
Compound (SMILES): c1ccc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2)cc1
InChIKey: OSPBYCRFIGNZMV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.52, ALogP 4.46, HBA 8, HBD 1, PSA 80.99, QED 0.42
Compound (SMILES): Cc1ccc(-c2ncn(-c3ccc(Nc4ncc5ccc(-c6cn[nH]c6)cc5n4)cc3)n2)cn1
InChIKey: BMZLRKZLCCIVNX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.49, ALogP 4.71, HBA 8, HBD 2, PSA 110.09, QED 0.4
Compound (SMILES): Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(-c6ccccn6)n5)cc4)nc3c2)cn1
InChIKey: XQHYPIHJXWTXPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 445.49, ALogP 4.42, HBA 9, HBD 1, PSA 99.23, QED 0.42
Compound (SMILES): Cc1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc23)cn1
InChIKey: YLCVJWYVKHOSRE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 464.53, ALogP 4.16, HBA 9, HBD 1, PSA 93.88, QED 0.41
Compound (SMILES): Cn1cc(-c2cccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc23)cn1
InChIKey: MMCVYWQYORICCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HRTF
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.51, ALogP 3.19, HBA 10, HBD 1, PSA 98.81, QED 0.43