lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@@H](c2cccc3ncnn32)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: BGSCYJBANJLMBU-QXGSTGNESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 448.52, ALogP 1.9, HBA 6, HBD 1, PSA 96.83, QED 0.75
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2cccc3ncnn32)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: BGSCYJBANJLMBU-LNMJFAINSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 448.52, ALogP 1.9, HBA 6, HBD 1, PSA 96.83, QED 0.75
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1C[C@@H](CCCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: MZBFKSCMIOVNQI-JQMCXUQFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone induced transcriptional activity by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.78, ALogP 9.37, HBA 3, HBD 2, PSA 74.6, QED 0.15
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1C[C@@H](CCCCCCCCCC(=O)O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: GEBZVFIRTDLBNY-VPOZCLCWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone induced transcriptional activity by reporter gene assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 460.7, ALogP 6.78, HBA 3, HBD 2, PSA 74.6, QED 0.35
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1C[C@@H](CCCCCCCC(=O)O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: QGWKCCSGOXJJRG-IBTVHNEASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone induced transcriptional activity by reporter gene assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 432.65, ALogP 6, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): COc1cc([C@H]2CC[C@@H]([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CCC(F)(F)C3)CC2)nc(OC)n1
InChIKey: JXNWDCSITWNCHN-DACLVMHWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.53, ALogP 1.67, HBA 7, HBD 1, PSA 110.88, QED 0.65
Compound (SMILES): CN(C)C(=O)CCCCCCC[C@@H]1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: YBXZQBHFQDJRHM-VPOZCLCWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone induced transcriptional activity by reporter gene assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 459.72, ALogP 6, HBA 3, HBD 1, PSA 57.61, QED 0.45
Compound (SMILES): COc1cc([C@H]2CC[C@H]([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CCC(F)(F)C3)CC2)nc(OC)n1
InChIKey: JXNWDCSITWNCHN-USJZOSNVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.53, ALogP 1.67, HBA 7, HBD 1, PSA 110.88, QED 0.65
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](CCCCCCCCCC(=O)O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: BSSPMKMXKJHGDJ-IUTKNCLFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone induced transcriptional activity by reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 472.71, ALogP 7.09, HBA 3, HBD 2, PSA 74.6, QED 0.33
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](CCCc1ccc(OCCC(=O)O)cc1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: SNRZNTGHDVJRHR-LFIWHKQASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone induced transcriptional activity by reporter gene assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 508.7, ALogP 6.37, HBA 4, HBD 2, PSA 83.83, QED 0.43
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](CCCc1ccc(OCCCC(=O)O)cc1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: NWKRMEZWHXLGSD-BWVJFWLASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone induced transcriptional activity by reporter gene assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 522.73, ALogP 6.76, HBA 4, HBD 2, PSA 83.83, QED 0.35
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](CCCc1ccc(OCCCCC(=O)O)cc1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: IYUXJZRXVUEXON-IZHYOYPJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone induced transcriptional activity by reporter gene assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 536.75, ALogP 7.15, HBA 4, HBD 2, PSA 83.83, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccc(Cl)cc2)cc1
InChIKey: VEDVEKFPKZGQRZ-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 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 435.91, ALogP 4.51, HBA 5, HBD 1, PSA 75.43, QED 0.55
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@@H](c2ccc(F)cc2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: ZVYHUXGREFPCKG-FXECBMLZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.5, ALogP 3, HBA 3, HBD 1, PSA 66.64, QED 0.79
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](CCCCc1ccc(OCCCCC(=O)O)cc1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: MWPXCGLTPNZTJF-REVLSQPZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone induced transcriptional activity by reporter gene assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 550.78, ALogP 7.54, HBA 4, HBD 2, PSA 83.83, QED 0.28
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2ccc(F)cc2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: ZVYHUXGREFPCKG-CBVHJVASSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 425.5, ALogP 3, HBA 3, HBD 1, PSA 66.64, QED 0.79
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@@H](c2ccc3ncnn3c2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: JNAZOMVWUGPITI-QXGSTGNESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.52, ALogP 1.9, HBA 6, HBD 1, PSA 96.83, QED 0.75
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2ccc3ncnn3c2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: JNAZOMVWUGPITI-LNMJFAINSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 448.52, ALogP 1.9, HBA 6, HBD 1, PSA 96.83, QED 0.75
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](CCCCc1cccc(OCCCC(=O)O)c1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: IHBSVQHHJXJVFU-IZHYOYPJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone induced transcriptional activity by reporter gene assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 536.75, ALogP 7.15, HBA 4, HBD 2, PSA 83.83, QED 0.31
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@@H](C2CCc3ncnn3C2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: LWSSLJBOFVYJKZ-XIEOWMODSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.55, ALogP 1.55, HBA 6, HBD 1, PSA 97.35, QED 0.73
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](CCCCc1cccc(OCCCCC(=O)O)c1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: RNGHYTRGQNNNIZ-REVLSQPZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone induced transcriptional activity by reporter gene assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 550.78, ALogP 7.54, HBA 4, HBD 2, PSA 83.83, QED 0.28
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@H](C2CCc3ncnn3C2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: LWSSLJBOFVYJKZ-JVLJSLFSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 452.55, ALogP 1.55, HBA 6, HBD 1, PSA 97.35, QED 0.73
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](CCCCc1cccc(OCCCCCC(=O)O)c1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: IRKGLBGBAVTZER-JMCVDYJPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone induced transcriptional activity by reporter gene assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 564.81, ALogP 7.93, HBA 4, HBD 2, PSA 83.83, QED 0.25
Compound (SMILES): Cc1ccc(C2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC(=O)O)cc1
InChIKey: KMSZQEXMNVZOPT-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 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 385.8, ALogP 3.31, HBA 4, HBD 2, PSA 94.91, QED 0.77
Compound (SMILES): COc1ccc(OC)c(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)C2c2ccc(Cl)cc2)c1
InChIKey: NPUZWSRSWJXSIL-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 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.94, ALogP 4.58, HBA 6, HBD 2, PSA 113.37, QED 0.35
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)C2c2ccc(Br)cc2)cc1OC
InChIKey: UJBWRGSHGTTWGX-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 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 522.4, ALogP 5.29, HBA 5, HBD 1, PSA 76.07, QED 0.41
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC
InChIKey: QUTURZRMMJZCGE-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 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 562.34, ALogP 6.27, HBA 5, HBD 1, PSA 76.07, QED 0.36
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)C2c2ccc(O)c(OC)c2)cc1
InChIKey: WHDCDTIKZVGXJP-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 452.49, ALogP 4.04, HBA 8, HBD 2, PSA 109.19, QED 0.52
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C(C)(C)C)on2)cc1OC
InChIKey: AESVAWGOAHQLGM-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 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 541.4, ALogP 5.53, HBA 7, HBD 1, PSA 102.1, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(C2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nncs2)cc1
InChIKey: GWCKYFZYMLJEMN-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 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 437.5, ALogP 4.76, HBA 6, HBD 1, PSA 83.39, QED 0.6
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)C2c2ccc(F)cc2)cc1
InChIKey: FIEFWWDEICTJSX-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.47, ALogP 4.17, HBA 7, HBD 1, PSA 92.62, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)C2c2ccc(Cl)cc2)cc1
InChIKey: RBBMBHXBFROTTH-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 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 410.88, ALogP 4.89, HBA 5, HBD 1, PSA 70.5, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)C2c2ccc(F)cc2)cc1
InChIKey: DCDRWALIAGTXEH-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 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 394.43, ALogP 4.37, HBA 5, HBD 1, PSA 70.5, QED 0.67
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)C2c2ccc(OC)cc2)cc1
InChIKey: IILBZLDJNDEILP-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 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 436.49, ALogP 4.33, HBA 7, HBD 1, PSA 88.96, QED 0.55
Compound (SMILES): CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)C2c2ccc(F)cc2)nc1C
InChIKey: MKPCEYOKBOWOIL-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 466.49, ALogP 4.55, HBA 7, HBD 1, PSA 96.8, QED 0.42
Compound (SMILES): CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)C2c2ccc(F)cc2)nc1C
InChIKey: VLPGLESQIKJAIB-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 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 480.52, ALogP 4.86, HBA 7, HBD 1, PSA 96.8, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)C2c2cccc(Cl)c2)cc1
InChIKey: UKWMYKCAUUUUCA-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 596.04, ALogP 5.63, HBA 9, HBD 1, PSA 147.78, QED 0.16
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)C1c1ccc2c(c1)OCO2)c1ccccc1
InChIKey: IGMUCZHGDUNOFC-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 456.48, ALogP 4.81, HBA 7, HBD 1, PSA 88.96, QED 0.44
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)C1c1cccnc1)c1ccc(Cl)cc1
InChIKey: KLHVXTQDXAFNIP-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 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 447.9, ALogP 5.13, HBA 6, HBD 1, PSA 83.39, QED 0.44
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)C1c1ccccn1)c1ccc(Cl)cc1
InChIKey: XAEITZFOJLNUGH-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 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 447.9, ALogP 5.13, HBA 6, HBD 1, PSA 83.39, QED 0.44
Compound (SMILES): COc1cc2ncnc(N3CCN(Cc4ccc(F)cc4)CC3)c2cc1OC
InChIKey: ZJOTWAJZHISRRW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by DTNB based Ellman's method
Measurement: IC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 382.44, ALogP 3.11, HBA 6, HBD 0, PSA 50.72, QED 0.68
Compound (SMILES): CN(C)c1ccc(-c2nc3cc(Cl)cnc3[nH]2)cc1
InChIKey: ZVFVCZFMGYYLHN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human purified recombinant aurora-A kinase
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.74, ALogP 3.34, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CN(C)c1ccc(-c2nc3c(N4CCN(CC(=O)Nc5nccs5)CC4)c(Cl)cnc3[nH]2)cc1
InChIKey: QYKHWEFPFAGNEV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant aurora B kinase
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 497.03, ALogP 3.56, HBA 8, HBD 2, PSA 93.28, QED 0.42
Compound (SMILES): O=C(CCc1ccccc1)N[C@H]1CC[C@H](c2ccc(O)cc2)CC1
InChIKey: RLDCTYNUILGEQM-UAPYVXQJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human HERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.44, ALogP 4.17, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): O=C(CCc1cccnc1)N[C@H]1CC[C@H](c2ccc(O)cc2)CC1
InChIKey: FPUUYDBYWLFVMA-SAABIXHNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human HERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.42, ALogP 3.56, HBA 3, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): O=C(CCc1ccccn1)N[C@H]1CC[C@H](c2ccc(O)cc2)CC1
InChIKey: SRQOKQFDYYWIEA-RZDIXWSQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human HERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.42, ALogP 3.56, HBA 3, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): Cc1cnc(CCC(=O)N[C@H]2CC[C@H](c3ccc(O)cc3)CC2)s1
InChIKey: YRDBOFSDLLYYQB-KOMQPUFPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human HERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.48, ALogP 3.93, HBA 4, HBD 2, PSA 62.22, QED 0.86
Compound (SMILES): O=C(N[C@H]1CC[C@H](c2ccc(O)cc2)CC1)C1Cc2ccccc2CN1
InChIKey: WSRMPOSDHQOTMA-PRESFXJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human HERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.46, ALogP 3.25, HBA 3, HBD 3, PSA 61.36, QED 0.8
Compound (SMILES): O=C(CCc1ccccc1)N[C@H]1CC[C@](O)(c2ccc(O)cc2)CC1
InChIKey: JIHJKNMBUYNINN-RVWIWJKTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human HERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.43, ALogP 3.27, HBA 3, HBD 3, PSA 69.56, QED 0.78
Compound (SMILES): Cc1cc(O)ccc1[C@H]1CC[C@H](NC(=O)CCc2ccccc2)CC1
InChIKey: WHIWOTLPHYDESG-WGSAOQKQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human HERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.46, ALogP 4.48, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): O=C(CCc1ccccc1)N[C@H]1CC[C@](O)(c2ccc(O)c(F)c2)CC1
InChIKey: TVARSTZCSSBQNQ-UEDWGHLCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human HERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.42, ALogP 3.41, HBA 3, HBD 3, PSA 69.56, QED 0.77
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: HFGSQOYIOKBQOW-ZSDYHTTISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 472.71, ALogP 6.06, HBA 3, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: HEACJLKSYZQCDW-CBRXYDNYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 560.82, ALogP 7.93, HBA 4, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: TUAXFVZNHOKOBU-GCNHMCACSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 562.84, ALogP 7.72, HBA 4, HBD 2, PSA 66.76, QED 0.29
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=C(O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: VQOICGGRBGGUMW-UFAINODJSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 558.8, ALogP 8.62, HBA 4, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): O=C(CCc1ccccc1)N[C@H]1CC[C@](O)(c2ccc(O)cn2)CC1
InChIKey: JQTUHLHLBBSRHV-MOBUCQHHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human HERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.42, ALogP 2.67, HBA 4, HBD 3, PSA 82.45, QED 0.78
Compound (SMILES): COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: BRZWXKGDPAZBLF-OKUTUCSLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 486.74, ALogP 6.15, HBA 4, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): CCOC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: NZCHEHLXIIMSNK-LOWDKUBKSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 500.76, ALogP 6.54, HBA 4, HBD 2, PSA 66.76, QED 0.33
Compound (SMILES): CCCOC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: PKWCYQYJRALNAD-IHYXPCQHSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 514.79, ALogP 6.93, HBA 4, HBD 2, PSA 66.76, QED 0.32
Compound (SMILES): CCCCOC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: QEYUXNIITILGCH-TUKNXZHUSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 528.82, ALogP 7.32, HBA 4, HBD 2, PSA 66.76, QED 0.23
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCn3cccn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: LKRSPJBOOSGRBX-TUKNXZHUSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 552.8, ALogP 6.37, HBA 6, HBD 2, PSA 84.58, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)NO
InChIKey: LHTLDFWBUPYUDR-DUXPYHPUSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum neurotoxin A light chain by HPLC-based assay
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 232.07, ALogP 2.51, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): CCc1c(Cl)[nH]c(=O)[nH]c1=O
InChIKey: FGJRVKJHXCITAA-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human placental thymidine phosphorylase
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 174.59, ALogP 0.28, HBA 2, HBD 2, PSA 65.72, QED 0.6
Compound (SMILES): CCCc1c(Cl)[nH]c(=O)[nH]c1=O
InChIKey: DTSULQDNDBSJQV-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human placental thymidine phosphorylase
Measurement: Ki = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 188.61, ALogP 0.67, HBA 2, HBD 2, PSA 65.72, QED 0.67
Compound (SMILES): CCCCc1c(Cl)[nH]c(=O)[nH]c1=O
InChIKey: CYNWJDGCUODOPW-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human placental thymidine phosphorylase
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 202.64, ALogP 1.06, HBA 2, HBD 2, PSA 65.72, QED 0.72
Compound (SMILES): CCCCCc1c(Cl)[nH]c(=O)[nH]c1=O
InChIKey: XCFUGRSUKUUBGJ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human placental thymidine phosphorylase
Measurement: Ki = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 216.67, ALogP 1.45, HBA 2, HBD 2, PSA 65.72, QED 0.59
Compound (SMILES): CCCCCCc1c(Cl)[nH]c(=O)[nH]c1=O
InChIKey: KRFZZHACLHGMCH-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human placental thymidine phosphorylase
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 230.69, ALogP 1.84, HBA 2, HBD 2, PSA 65.72, QED 0.6
Compound (SMILES): CCCCCCCc1c(Cl)[nH]c(=O)[nH]c1=O
InChIKey: CIAJCIKDDKGJBP-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human placental thymidine phosphorylase
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 244.72, ALogP 2.23, HBA 2, HBD 2, PSA 65.72, QED 0.6
Compound (SMILES): O=c1[nH]c(Cl)c(Cc2ccccc2)c(=O)[nH]1
InChIKey: LWRITIARHSTBLU-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human placental thymidine phosphorylase
Measurement: Ki = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 236.66, ALogP 1.31, HBA 2, HBD 2, PSA 65.72, QED 0.77
Compound (SMILES): O=c1[nH]c(Cl)c(C2=CCCC2)c(=O)[nH]1
InChIKey: ZIEBNDBHRKPYIY-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human placental thymidine phosphorylase
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 212.64, ALogP 1.28, HBA 2, HBD 2, PSA 65.72, QED 0.69
Compound (SMILES): O=c1[nH]c(Cl)c(C2=CCCCC2)c(=O)[nH]1
InChIKey: LHJSSPAXGUEMNU-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human placental thymidine phosphorylase
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 226.66, ALogP 1.67, HBA 2, HBD 2, PSA 65.72, QED 0.72
Compound (SMILES): C=C(C)c1c(Cl)[nH]c(=O)[nH]c1=O
InChIKey: ALRXTIJXBSUQDY-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human placental thymidine phosphorylase
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 186.6, ALogP 0.75, HBA 2, HBD 2, PSA 65.72, QED 0.64
Compound (SMILES): C/C=C(\CC)c1c(Cl)[nH]c(=O)[nH]c1=O
InChIKey: NNGFJMXOLQUROP-HWKANZROSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human placental thymidine phosphorylase
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 214.65, ALogP 1.53, HBA 2, HBD 2, PSA 65.72, QED 0.73
Compound (SMILES): O=c1[nH]c(Cl)c(-c2ccccc2)c(=O)[nH]1
InChIKey: ORRYLQRWCPCGJZ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human placental thymidine phosphorylase
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 222.63, ALogP 1.38, HBA 2, HBD 2, PSA 65.72, QED 0.72
Compound (SMILES): Cc1cc(C)cc(-c2c(Cl)[nH]c(=O)[nH]c2=O)c1
InChIKey: DGJASMNUPJUOQH-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human placental thymidine phosphorylase
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 250.69, ALogP 2, HBA 2, HBD 2, PSA 65.72, QED 0.76
Compound (SMILES): O=c1[nH]c(Cl)c(-c2cccc3ccccc23)c(=O)[nH]1
InChIKey: UVHCRAHBQXOTTO-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human placental thymidine phosphorylase
Measurement: Ki = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 272.69, ALogP 2.54, HBA 2, HBD 2, PSA 65.72, QED 0.67
Compound (SMILES): O=c1[nH]c(Cl)c(-c2ccc(F)cc2)c(=O)[nH]1
InChIKey: MCYVCRAEPLBWQR-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human placental thymidine phosphorylase
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 240.62, ALogP 1.52, HBA 2, HBD 2, PSA 65.72, QED 0.74
Compound (SMILES): O=c1[nH]c(Cl)c(-c2cccs2)c(=O)[nH]1
InChIKey: DPKZWAVQBQNTIP-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human placental thymidine phosphorylase
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 228.66, ALogP 1.45, HBA 3, HBD 2, PSA 65.72, QED 0.73
Compound (SMILES): C/C=C/c1c(Cl)[nH]c(=O)[nH]c1=O
InChIKey: LGYIOPWXYKUGPC-NSCUHMNNSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human placental thymidine phosphorylase
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 186.6, ALogP 0.75, HBA 2, HBD 2, PSA 65.72, QED 0.64
Compound (SMILES): CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
InChIKey: LHSSNRACHZBMIY-JPEWKLRBSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 556.78, ALogP 7.2, HBA 5, HBD 1, PSA 89.9, QED 0.29
Compound (SMILES): CC/C=C/c1c(Cl)[nH]c(=O)[nH]c1=O
InChIKey: KZMSONOYUPDLCQ-ONEGZZNKSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human placental thymidine phosphorylase
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 200.62, ALogP 1.14, HBA 2, HBD 2, PSA 65.72, QED 0.7
Compound (SMILES): CCC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(=O)CC
InChIKey: MFUJFOHBPFEKPO-JYGFULGCSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 584.84, ALogP 7.98, HBA 5, HBD 1, PSA 89.9, QED 0.26
Compound (SMILES): CCCC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(=O)CCC
InChIKey: DAGOKHXMUGNERH-NNEARDRISA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 612.89, ALogP 8.76, HBA 5, HBD 1, PSA 89.9, QED 0.23
Compound (SMILES): CCC/C=C/c1c(Cl)[nH]c(=O)[nH]c1=O
InChIKey: FZCKCDUWPFRLEF-SNAWJCMRSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human placental thymidine phosphorylase
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 214.65, ALogP 1.53, HBA 2, HBD 2, PSA 65.72, QED 0.75
Compound (SMILES): Cc1[nH]c(=O)[nH]c(=O)c1-c1ccccc1
InChIKey: ZJXKXMDSYRKTNA-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human placental thymidine phosphorylase
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 202.21, ALogP 1.04, HBA 2, HBD 2, PSA 65.72, QED 0.73
Compound (SMILES): O=c1[nH]c(F)c(-c2ccccc2)c(=O)[nH]1
InChIKey: BMLADZLRZDTUAA-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human placental thymidine phosphorylase
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 206.18, ALogP 0.87, HBA 2, HBD 2, PSA 65.72, QED 0.68
Compound (SMILES): O=c1[nH]c(Br)c(-c2ccccc2)c(=O)[nH]1
InChIKey: XSEDFSJHHTXVPL-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human placental thymidine phosphorylase
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 267.08, ALogP 1.49, HBA 2, HBD 2, PSA 65.72, QED 0.77
Compound (SMILES): O=c1[nH]c(N2CCCC2)c(-c2ccccc2)c(=O)[nH]1
InChIKey: ONWVORXAUHKKSX-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human placental thymidine phosphorylase
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.29, ALogP 1.33, HBA 3, HBD 2, PSA 68.96, QED 0.85
Compound (SMILES): CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1O
InChIKey: GJRGKZWNIQVOIY-FXZBVTQXSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 514.75, ALogP 6.63, HBA 4, HBD 2, PSA 83.83, QED 0.32
Compound (SMILES): NCCNc1[nH]c(=O)[nH]c(=O)c1-c1ccccc1
InChIKey: BVRMCKUFYXTZJR-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human placental thymidine phosphorylase
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 246.27, ALogP 0.1, HBA 4, HBD 4, PSA 103.77, QED 0.61
Compound (SMILES): N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl
InChIKey: QQHMKNYGKVVGCZ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibitory concentration against human thymidine phosphorylase TP
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 242.67, ALogP 0.29, HBA 3, HBD 3, PSA 92.81, QED 0.7
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: ASIJNKHQTPQFCQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.54, ALogP 5.07, HBA 6, HBD 3, PSA 106.34, QED 0.34
Compound (SMILES): CCCC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1O
InChIKey: DPBWQVHBAQNVIC-IIFMTLDPSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 542.8, ALogP 7.41, HBA 4, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): CCCCCC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1O
InChIKey: OUBLPGMWQXKMRS-UFIHSUFPSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 570.86, ALogP 8.19, HBA 4, HBD 2, PSA 83.83, QED 0.19
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6ccccc6)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WVNZIIQRCPXYEN-YPTFCJLFSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 576.82, ALogP 7.93, HBA 4, HBD 2, PSA 83.83, QED 0.28
Compound (SMILES): COc1ccc(NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)cc1OC
InChIKey: RVTNNRIMDKEUHN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 459.57, ALogP 5.88, HBA 6, HBD 3, PSA 85.61, QED 0.29
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H]6O[C@@H]6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: CGGNDLANUYPYGE-RBAVVQLLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 544.82, ALogP 8.76, HBA 3, HBD 0, PSA 38.83, QED 0.22
Compound (SMILES): COc1ccc(NCc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)cc1OC
InChIKey: CJAZHUOEOHACOU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 453.54, ALogP 5.82, HBA 5, HBD 3, PSA 85.61, QED 0.29
Compound (SMILES): COc1ccc(NCc2ccc(C(=O)Nc3cc(-c4ccsc4)ccc3N)cc2)cc1OC
InChIKey: UNOOGJYMFIKMBO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 459.57, ALogP 5.88, HBA 6, HBD 3, PSA 85.61, QED 0.29
Compound (SMILES): COc1ccc(NCc2ccc(C(=O)Nc3cc(-c4ccoc4)ccc3N)cc2)cc1OC
InChIKey: SXQXRCCLBIMWNG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.5, ALogP 5.41, HBA 6, HBD 3, PSA 98.75, QED 0.32
Compound (SMILES): COc1ccc(NCc2ccc(C(=O)Nc3cc(-c4cc5ccccc5s4)ccc3N)cc2)cc1OC
InChIKey: CISMQRPDZBSKFR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.63, ALogP 7.03, HBA 6, HBD 3, PSA 85.61, QED 0.2
Compound (SMILES): COc1ccc(NCc2ccc(C(=O)Nc3ccc(-c4cccs4)cc3N)cc2)cc1OC
InChIKey: XFMFWGZUPVYSFP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.57, ALogP 5.88, HBA 6, HBD 3, PSA 85.61, QED 0.29
Compound (SMILES): COc1ccc(NCc2ccc(C(=O)Nc3ccccc3O)cc2)cc1OC
InChIKey: BWIHVHAXBCNDLB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.43, ALogP 4.27, HBA 5, HBD 3, PSA 79.82, QED 0.54
Compound (SMILES): COc1ccc(NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3O)cc2)cc1OC
InChIKey: QMNQZAGWTHTDTF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 460.56, ALogP 6, HBA 6, HBD 3, PSA 79.82, QED 0.28
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: VAZAPHZUAVEOMC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 269.3, ALogP 2.48, HBA 3, HBD 3, PSA 84.22, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: ABZSPJVXTTUFAA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 351.43, ALogP 4.21, HBA 4, HBD 3, PSA 84.22, QED 0.62
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc2nccnc2c1
InChIKey: DINRLSVFUAZDMZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 264.29, ALogP 2.46, HBA 4, HBD 2, PSA 80.9, QED 0.7
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc2nccnc2c1
InChIKey: IHJROTPCROQIGM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 346.42, ALogP 4.19, HBA 5, HBD 2, PSA 80.9, QED 0.55
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: BDYVCYUXCNZYRW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 242.28, ALogP 2.53, HBA 3, HBD 2, PSA 64.35, QED 0.81
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: FAGOMVKUBSQNCD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 324.4, ALogP 4.26, HBA 4, HBD 2, PSA 64.35, QED 0.7
Compound (SMILES): C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATALOFNDEOCMKK-OITMNORJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.43, ALogP 4.95, HBA 5, HBD 2, PSA 83.24, QED 0.44
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccccc3)C2)CC1
InChIKey: QOPIOMWNHRCPAA-RPBOFIJWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 583.57, ALogP 5.18, HBA 3, HBD 0, PSA 60.93, QED 0.46
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1
InChIKey: QVYOBGVPVVZIAA-FTJBHMTQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 615.59, ALogP 5.63, HBA 3, HBD 0, PSA 60.93, QED 0.41
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@H](C(=O)N(C)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1
InChIKey: QXYXAFHTANBIQX-SXOMAYOGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 643.64, ALogP 6.37, HBA 3, HBD 0, PSA 60.93, QED 0.36
Compound (SMILES): Cc1cnc(C(=O)N2C[C@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)cn1
InChIKey: PDQQOEIEIIKGPR-PKTZIBPZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 582.52, ALogP 5.78, HBA 4, HBD 0, PSA 66.4, QED 0.36