lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(C)c(F)c2)nc1-c1ccccc1
InChIKey: DOWQEUCYWDRJLN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 356.42, ALogP 5.18, HBA 5, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1-c1ccccc1
InChIKey: CVZNJBZNWNMDTG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 372.88, ALogP 5.69, HBA 5, HBD 1, PSA 51.22, QED 0.58
Compound (SMILES): CCOC(=O)c1sc(Nc2ccccc2)nc1-c1ccccc1
InChIKey: WPJDKZJWTYWGAV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 324.41, ALogP 4.73, HBA 5, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(OC)cc2)nc1-c1ccccc1
InChIKey: QQYJJKXLQUMAKQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 354.43, ALogP 4.74, HBA 6, HBD 1, PSA 60.45, QED 0.65
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(Cl)cc2)nc1-c1ccccc1
InChIKey: BIZNNXHCRZFEHT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 358.85, ALogP 5.38, HBA 5, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(C(F)(F)F)cc2)nc1-c1ccccc1
InChIKey: DUMQMUCWGSBION-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 392.4, ALogP 5.75, HBA 5, HBD 1, PSA 51.22, QED 0.56
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(C(C)(C)C)cc2)nc1-c1ccccc1
InChIKey: FDKXKQZLPPIBGR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 380.51, ALogP 6.03, HBA 5, HBD 1, PSA 51.22, QED 0.55
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc1-c1ccccc1
InChIKey: DCLXNMOVGKKQOA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 426.85, ALogP 6.4, HBA 5, HBD 1, PSA 51.22, QED 0.48
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(Br)c(C(F)(F)F)c2)nc1-c1ccccc1
InChIKey: DOAALZJBBQQLPD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 471.3, ALogP 6.51, HBA 5, HBD 1, PSA 51.22, QED 0.43
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1
InChIKey: QXSZJBFYFCHXKR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 393.3, ALogP 6.04, HBA 5, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): CCOC(=O)c1sc(Nc2cc(Cl)cc(Cl)c2)nc1-c1ccccc1
InChIKey: OIDCVHMVRRXMNX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 393.3, ALogP 6.04, HBA 5, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(Br)cc2C)nc1-c1ccccc1
InChIKey: SMJUMJOBGNFOOC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.33, ALogP 5.8, HBA 5, HBD 1, PSA 51.22, QED 0.53
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc3c(c2)CCC3)nc1-c1ccccc1
InChIKey: KMUUQZNYKBEQFC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 364.47, ALogP 5.22, HBA 5, HBD 1, PSA 51.22, QED 0.63
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc3c(c2)OCO3)nc1-c1ccccc1
InChIKey: FZMIJBQKAFGBFO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 1108 nM (pChEMBL 5.960000038146973)
Descriptors: MW 368.41, ALogP 4.46, HBA 7, HBD 1, PSA 69.68, QED 0.67
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc3c(c2)CCCC3)nc1-c1ccccc1
InChIKey: VBCUOQGWXNLYOA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 378.5, ALogP 5.61, HBA 5, HBD 1, PSA 51.22, QED 0.59
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc3ccccc3c2)nc1-c1ccccc1
InChIKey: RBKJPYFXMQUXJF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 374.46, ALogP 5.88, HBA 5, HBD 1, PSA 51.22, QED 0.44
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc3cc4ccccc4cc3c2)nc1-c1ccccc1
InChIKey: VVFPMSGAVCJOLF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 424.53, ALogP 7.04, HBA 5, HBD 1, PSA 51.22, QED 0.24
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(-c3ccccc3)cc2)nc1-c1ccccc1
InChIKey: KJDFKWJLPZYKPL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.5, ALogP 6.4, HBA 5, HBD 1, PSA 51.22, QED 0.38
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(-c3cccc(OC)c3)cc2)nc1-c1ccccc1
InChIKey: LEYREXGYRGYPTP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.53, ALogP 6.41, HBA 6, HBD 1, PSA 60.45, QED 0.34
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(-c3ccccc3)cc2F)nc1-c1ccccc1
InChIKey: GFZSZEVHNLIZIL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.49, ALogP 6.54, HBA 5, HBD 1, PSA 51.22, QED 0.36
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(-c3cccc(OC)c3)cc2F)nc1-c1ccccc1
InChIKey: FJFKDCKGDMVTEU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.52, ALogP 6.55, HBA 6, HBD 1, PSA 60.45, QED 0.33
Compound (SMILES): CCOC(=O)c1sc(Nc2c(F)cc(-c3cccc(OC)c3)cc2F)nc1-c1ccccc1
InChIKey: XGHPILKTRRHOFN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 466.51, ALogP 6.68, HBA 6, HBD 1, PSA 60.45, QED 0.31
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(Oc3ccccc3)c(Cl)c2)nc1-c1ccccc1
InChIKey: NWKNOGMCOGMECI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.95, ALogP 7.18, HBA 6, HBD 1, PSA 60.45, QED 0.3
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(OCc3ccccc3)c(Cl)c2)nc1-c1ccccc1
InChIKey: XCVKUQLYFARBGC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.97, ALogP 6.96, HBA 6, HBD 1, PSA 60.45, QED 0.29
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(OCc3c(F)cccc3Cl)c(Cl)c2)nc1-c1ccccc1
InChIKey: PVWTUKJBAPVRPM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.41, ALogP 7.76, HBA 6, HBD 1, PSA 60.45, QED 0.24
Compound (SMILES): O=C(Cn1cncn1)c1ccc(-c2ccccc2)cc1
InChIKey: FKULIXGXFMDTPC-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 263.3, ALogP 2.83, HBA 4, HBD 0, PSA 47.78, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ncn(CC(O)(Cn2cncn2)c2ccc(F)cc2F)n1
InChIKey: VIDWSUWTGSARNB-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant full-length Trypanosoma cruzi CYP51 by UV-spectrophotometric analysis
Measurement: Kd = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 351.27, ALogP 0.64, HBA 9, HBD 1, PSA 124.79, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ncn(CC(O)(Cn2cncn2)c2ccc(-c3ccccc3)cc2)n1
InChIKey: IZQOXRQOYDRZID-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant full-length Trypanosoma cruzi CYP51 by UV-spectrophotometric analysis
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 391.39, ALogP 2.03, HBA 9, HBD 1, PSA 124.79, QED 0.38
Compound (SMILES): C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(NC(=O)NCCN(C)C)cc2)n1
InChIKey: WSQASKQHPDRTHP-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant truncated FLAG-tagged mTOR (1362 to 2549 aa) (unknown origin) expressed in HEK293 cells using biotinylated p70 peptide as substrate
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 476.6, ALogP 1.6, HBA 8, HBD 2, PSA 116.76, QED 0.59
Compound (SMILES): C[C@H]1COCCN1c1cc(C(C)(C)S(C)(=O)=O)nc(-c2ccc(NC(=S)NCCO)cc2)n1
InChIKey: IKTUOUAOGSCKIL-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 493.66, ALogP 1.93, HBA 8, HBD 3, PSA 116.68, QED 0.49
Compound (SMILES): C[C@H]1COCCN1c1cc(C2(S(=O)(=O)C3CC3)CC2)nc(-c2ccc(NC(=S)NCCO)cc2)n1
InChIKey: JWGVUDPAMQEIJU-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant truncated FLAG-tagged mTOR (1362 to 2549 aa) (unknown origin) expressed in HEK293 cells using biotinylated p70 peptide as substrate
Measurement: IC50 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 517.68, ALogP 2.21, HBA 8, HBD 3, PSA 116.68, QED 0.45
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOCC3)n2)cc1
InChIKey: SQABLTLUVYXNAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.51, ALogP 1.67, HBA 7, HBD 2, PSA 113.52, QED 0.73
Compound (SMILES): CCOc1cccc2cc(C(=O)NC3CCCCC3)c(=O)oc12
InChIKey: ULSVBPAWRBQLMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.37, ALogP 3.25, HBA 4, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): CCCOc1cccc2cc(C(=O)NC3CCCCC3)c(=O)oc12
InChIKey: UMGJKWSIQVVDGX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 3.64, HBA 4, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): CCCCOc1cccc2cc(C(=O)NC3CCCCC3)c(=O)oc12
InChIKey: NDRADVRRQGHCEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.42, ALogP 4.03, HBA 4, HBD 1, PSA 68.54, QED 0.63
Compound (SMILES): CCCCCOc1cccc2cc(C(=O)NC3CCCCC3)c(=O)oc12
InChIKey: JHOXQGXPJJELKF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.45, ALogP 4.42, HBA 4, HBD 1, PSA 68.54, QED 0.59
Compound (SMILES): CCCCCCOc1cccc2cc(C(=O)NC3CCCCC3)c(=O)oc12
InChIKey: CCXWIMBKZBAZSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.48, ALogP 4.81, HBA 4, HBD 1, PSA 68.54, QED 0.53
Compound (SMILES): O=C(NC1CCCCC1)c1cc2cccc(OCC3CC3)c2oc1=O
InChIKey: OFJMKRPZKAETPO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 3.64, HBA 4, HBD 1, PSA 68.54, QED 0.84
Compound (SMILES): O=C(NC1CCCCC1)c1cc2cccc(OCc3ccccc3)c2oc1=O
InChIKey: JRTDGEDTVLYSNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 4.43, HBA 4, HBD 1, PSA 68.54, QED 0.67
Compound (SMILES): CCCCOc1cccc2cc(C(=O)NCc3ccccc3)c(=O)oc12
InChIKey: MATSLLPQHZOIJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.4, ALogP 3.9, HBA 4, HBD 1, PSA 68.54, QED 0.52
Compound (SMILES): CCCCOc1cccc2cc(C(=O)NC3CCCC3)c(=O)oc12
InChIKey: UDOGQHXIXUMLJP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 3.64, HBA 4, HBD 1, PSA 68.54, QED 0.65
Compound (SMILES): CCCCOc1cccc2cc(C(=O)NC3CC3)c(=O)oc12
InChIKey: XCGVQUQODAUJQV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.34, ALogP 2.86, HBA 4, HBD 1, PSA 68.54, QED 0.66
Compound (SMILES): CCCCOc1cccc2cc(C(=O)NCC3CC3)c(=O)oc12
InChIKey: DJZSETHZJXKNBK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.37, ALogP 3.11, HBA 4, HBD 1, PSA 68.54, QED 0.63
Compound (SMILES): CCCCNC(=O)c1cc2cccc(OCCCC)c2oc1=O
InChIKey: RRQQVSKOGMIVFA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.39, ALogP 3.5, HBA 4, HBD 1, PSA 68.54, QED 0.6
Compound (SMILES): CCCCOc1cccc2cc(C(=O)NC(C)(C)C)c(=O)oc12
InChIKey: QIROVCLGEMKLDL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.39, ALogP 3.5, HBA 4, HBD 1, PSA 68.54, QED 0.68
Compound (SMILES): CCCCOc1cccc2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)c(=O)oc12
InChIKey: AYRVGOBUOADVRT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.5, ALogP 4.67, HBA 4, HBD 1, PSA 68.54, QED 0.57
Compound (SMILES): CCCCOc1cccc2cc(C(=O)NC(C)C(C)C)c(=O)oc12
InChIKey: QOHUMPFRGCFQJU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.41, ALogP 3.75, HBA 4, HBD 1, PSA 68.54, QED 0.62
Compound (SMILES): CCCCOc1cccc2cc(C(=O)NC(CC)CC)c(=O)oc12
InChIKey: RUQJUWAZFRKOHX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.41, ALogP 3.89, HBA 4, HBD 1, PSA 68.54, QED 0.59
Compound (SMILES): CCCCOc1cccc2cc(C(=O)NC(C)CCC)c(=O)oc12
InChIKey: YZVKWFAKLRORIU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.41, ALogP 3.89, HBA 4, HBD 1, PSA 68.54, QED 0.59
Compound (SMILES): CCCCOc1cccc2cc(C(=O)NC(C)C)c(=O)oc12
InChIKey: VCZQESXCRUNCBJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.36, ALogP 3.11, HBA 4, HBD 1, PSA 68.54, QED 0.66
Compound (SMILES): CCCCOc1cccc2cc(C(=O)NN3CCCCC3)c(=O)oc12
InChIKey: VIIFQCCKYXSQKF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.41, ALogP 3.1, HBA 5, HBD 1, PSA 71.78, QED 0.64
Compound (SMILES): CCCCOc1cccc2cc(C(=O)NN3CCOCC3)c(=O)oc12
InChIKey: OSDICWRKBMVADH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.38, ALogP 1.95, HBA 6, HBD 1, PSA 81.01, QED 0.64
Compound (SMILES): CCCCOc1cccc2cc(C(=O)N3CCCCC3)c(=O)oc12
InChIKey: IRBANNOYDGFRST-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 3.6, HBA 4, HBD 0, PSA 59.75, QED 0.62
Compound (SMILES): CCCOc1cc(Br)cc2cc(C(=O)NC3CCCCC3)c(=O)oc12
InChIKey: LFOLMZAFPOQKOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.29, ALogP 4.41, HBA 4, HBD 1, PSA 68.54, QED 0.74
Compound (SMILES): CCCCOc1cc(Br)cc2cc(C(=O)NC3CCCCC3)c(=O)oc12
InChIKey: DINNAAWXEMSKSY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.32, ALogP 4.8, HBA 4, HBD 1, PSA 68.54, QED 0.54
Compound (SMILES): CCCCCOc1cc(Br)cc2cc(C(=O)NC3CCCCC3)c(=O)oc12
InChIKey: RNGSYLUPRZVMDV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.35, ALogP 5.19, HBA 4, HBD 1, PSA 68.54, QED 0.48
Compound (SMILES): CCCCCCOc1cc(Br)cc2cc(C(=O)NC3CCCCC3)c(=O)oc12
InChIKey: DTRFFFACTSWSNK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.37, ALogP 5.58, HBA 4, HBD 1, PSA 68.54, QED 0.42
Compound (SMILES): O=C(NC1CCCCC1)c1cc2cc(Br)cc(OCC3CC3)c2oc1=O
InChIKey: ZGERPQYLMALGRP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.3, ALogP 4.41, HBA 4, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): CCCCOc1cc(Br)cc2cc(C(=O)NC3CC3)c(=O)oc12
InChIKey: CDIRHUZPZXHKIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.24, ALogP 3.63, HBA 4, HBD 1, PSA 68.54, QED 0.61
Compound (SMILES): CCCCOc1cc(Br)cc2cc(C(=O)NN3CCOCC3)c(=O)oc12
InChIKey: JQTDZQNKKMHKLE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.28, ALogP 2.71, HBA 6, HBD 1, PSA 81.01, QED 0.57
Compound (SMILES): CCCCOc1cc(Br)cc2cc(C(=O)NC(C)C)c(=O)oc12
InChIKey: IFZSCAHCAOGFLA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.25, ALogP 3.87, HBA 4, HBD 1, PSA 68.54, QED 0.61
Compound (SMILES): CCCOc1c(OC)ccc2cc(C(=O)NC3CCCCC3)c(=O)oc12
InChIKey: AJVPUNJYFILEKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 3.65, HBA 5, HBD 1, PSA 77.77, QED 0.8
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NC3CCCCC3)c(=O)oc12
InChIKey: SYOAAQQVEDDGIG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.45, ALogP 4.04, HBA 5, HBD 1, PSA 77.77, QED 0.59
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NC3CCCCC3)c(=O)oc12
InChIKey: XENMXZNGXMHMSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.48, ALogP 4.43, HBA 5, HBD 1, PSA 77.77, QED 0.54
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NCC3CC3)c(=O)oc12
InChIKey: XZJOVEWPFJEOBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.4, ALogP 3.12, HBA 5, HBD 1, PSA 77.77, QED 0.59
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NC(C)C)c(=O)oc12
InChIKey: IFRQHOCQLJAGOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.38, ALogP 3.12, HBA 5, HBD 1, PSA 77.77, QED 0.62
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NC(C)C(C)C)c(=O)oc12
InChIKey: MEGZXIDGRKAPJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.44, ALogP 3.75, HBA 5, HBD 1, PSA 77.77, QED 0.57
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NC(CC)CC)c(=O)oc12
InChIKey: YYAWWKUYRIMBKL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.44, ALogP 3.9, HBA 5, HBD 1, PSA 77.77, QED 0.54
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NC(C)CCC)c(=O)oc12
InChIKey: WJIZZYNTUBCGPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.44, ALogP 3.9, HBA 5, HBD 1, PSA 77.77, QED 0.54
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)oc12
InChIKey: HZWTWWBWQVRNNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.46, ALogP 4.03, HBA 7, HBD 1, PSA 96.23, QED 0.4
Compound (SMILES): CCCCCOc1cc(C(=O)NC2CCc3cc(O)c(O)cc3C2)ccc1OC
InChIKey: PXJVBGXKIQVEFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 399.49, ALogP 3.96, HBA 5, HBD 3, PSA 88.02, QED 0.46
Compound (SMILES): CC(C)(c1ccc(O)c(CO)c1)c1ccc(O)c(CO)c1
InChIKey: BYIRAHKGUFQVRE-UHFFFAOYSA-N
Target: Krueppel-like factor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13118
Assay: Inhibition of human KLF10 expressed in human HeLa cells assessed as reduction in transcriptional activity after 24 hrs by CACCC-responsive promoter driven TK-luciferase reporter gene assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 288.34, ALogP 2.41, HBA 4, HBD 4, PSA 80.92, QED 0.7
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2cc(C)ccc2O)cc1
InChIKey: BLBCTMGFGIFKTC-UHFFFAOYSA-N
Target: Krueppel-like factor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13118
Assay: Inhibition of human KLF10 expressed in human HeLa cells assessed as reduction in transcriptional activity after 24 hrs by CACCC-responsive promoter driven TK-luciferase reporter gene assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.31, ALogP 2.75, HBA 5, HBD 1, PSA 72.83, QED 0.68
Compound (SMILES): NS(=O)(=O)c1nnc(N(Cc2cn(-c3ccccc3)nn2)Cc2cn(-c3ccccc3)nn2)s1
InChIKey: DJQSIMKHOZGDNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki = 7445 nM (pChEMBL 5.130000114440918)
Descriptors: MW 494.57, ALogP 1.55, HBA 12, HBD 1, PSA 150.6, QED 0.34
Compound (SMILES): NS(=O)(=O)c1nnc(N(Cc2cn(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)Cc2cn(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)s1
InChIKey: YKPUALNGIKKKEG-XCZSIQBNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 698.65, ALogP -7.97, HBA 24, HBD 9, PSA 349.36, QED 0.08
Compound (SMILES): NS(=O)(=O)c1nnc(N(Cc2cn(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)Cc2cn(-c3ccccc3)nn2)s1
InChIKey: HJCRCJFVMZTUBZ-SFFUCWETSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki = 3190 nM (pChEMBL 5.5)
Descriptors: MW 596.61, ALogP -3.21, HBA 18, HBD 5, PSA 249.98, QED 0.12
Compound (SMILES): C#CCN(CC#C)c1nnc(S(N)(=O)=O)s1
InChIKey: QBSPGMLLSQTFMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 256.31, ALogP -0.74, HBA 6, HBD 1, PSA 89.18, QED 0.72
Compound (SMILES): NS(=O)(=O)c1nnc(NCc2cn(-c3ccccc3)nn2)s1
InChIKey: QYHSRIMBIKVIKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 337.39, ALogP 0.38, HBA 9, HBD 2, PSA 128.68, QED 0.69
Compound (SMILES): NS(=O)(=O)c1nnc(NCc2cn(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)s1
InChIKey: PGPVLKISGXIRPM-ZEBDFXRSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 439.43, ALogP -4.38, HBA 15, HBD 6, PSA 228.06, QED 0.24
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)c3ccc(CCN[C@H]4C[C@@H](C(=O)N[C@@H]5CCCc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C4)cc3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: AWMDVTVHSSNVGB-KHFWCYFCSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1107.45
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)CCCC(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: NQARVPNPYPHNOD-MLOMWMBNSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1073.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: QPEYDHPWFLBNLA-JSNDJGPMSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1181.33
Compound (SMILES): CCCCCOc1cc(C(=O)NCCc2ccncc2)ccc1OC
InChIKey: PTYNPSLXADNMBZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 342.44, ALogP 3.63, HBA 4, HBD 1, PSA 60.45, QED 0.67
Compound (SMILES): CCCCCOc1ccc(C(=O)NCCc2ccc(O)cc2)cc1OCCCCC
InChIKey: UNICCORFNJWMAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 413.56, ALogP 5.5, HBA 4, HBD 2, PSA 67.79, QED 0.4
Compound (SMILES): CCCCCOc1ccc(C(=O)NCCc2ccc(N)cc2)cc1SCCCCC
InChIKey: DABRITKOKIJFLE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 428.64, ALogP 6.09, HBA 4, HBD 2, PSA 64.35, QED 0.22
Compound (SMILES): CCCCCOc1ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c2c1OCCCCC
InChIKey: RXVBGYSFQAXULC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 482.6, ALogP 5.78, HBA 4, HBD 2, PSA 80.42, QED 0.29
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)N3CCCc4ccccc4C3)c(=O)[nH]c12
InChIKey: TWLLIEZRJQGPKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 118.3 nM (pChEMBL 6.929999828338623)
Descriptors: MW 434.54, ALogP 4.69, HBA 4, HBD 1, PSA 71.63, QED 0.55
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccccc3)c(=O)[nH]c12
InChIKey: HBDXWEHMISMTJB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 394.47, ALogP 3.69, HBA 4, HBD 2, PSA 80.42, QED 0.54
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(O)c(OC)c3)c(=O)[nH]c12
InChIKey: XYVCOUHLXZBTBD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 454.52, ALogP 3.79, HBA 6, HBD 3, PSA 109.88, QED 0.38
Compound (SMILES): CCCOc1c(OC)ccc2cc(C(=O)NCCc3ccccc3)c(=O)[nH]c12
InChIKey: MZPRVRJPXGDREY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 380.44, ALogP 3.3, HBA 4, HBD 2, PSA 80.42, QED 0.63
Compound (SMILES): CCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c12
InChIKey: OIWFQOYUQJELRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 396.4, ALogP 2.59, HBA 6, HBD 2, PSA 98.88, QED 0.66
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccncc3)c(=O)n(C)c12
InChIKey: MPSUQKFCJHJHTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 423.51, ALogP 3.48, HBA 6, HBD 1, PSA 82.45, QED 0.5
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)n(C)c12
InChIKey: MMLIICXIFXSGQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 452.51, ALogP 3.77, HBA 7, HBD 1, PSA 88.02, QED 0.5
Compound (SMILES): CCCCCSc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)ccc1OC
InChIKey: XGDIPXRAOXQZIJ-UKTHLTGXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 399.56, ALogP 5.06, HBA 4, HBD 2, PSA 58.56, QED 0.32
Compound (SMILES): CCCCCOc1cc(/C=C/C(=O)NCCc2ccncc2)ccc1OC
InChIKey: CVRCPDLJKDXEFA-VQHVLOKHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 368.48, ALogP 4.03, HBA 4, HBD 1, PSA 60.45, QED 0.48
Compound (SMILES): CCCCCOc1c(OC)ccc2c(=O)n(CCc3ccc(O)cc3)ccc12
InChIKey: ALRVUQFYNWIIOY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 381.47, ALogP 4.53, HBA 5, HBD 1, PSA 60.69, QED 0.55
Compound (SMILES): CCCCCOc1c(OC)ccc2c(=O)n(CCc3ccncc3)ccc12
InChIKey: XAWAIINHXMKDDR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 366.46, ALogP 4.22, HBA 5, HBD 0, PSA 53.35, QED 0.53
Compound (SMILES): CCCCCOc1c(OC)ccc2c1C(=O)N(CCc1ccc(O)cc1)C2=O
InChIKey: GDZPOSXPBHZEDX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 383.44, ALogP 3.81, HBA 5, HBD 1, PSA 76.07, QED 0.53
Compound (SMILES): CCCCCOc1c(OC)ccc2c1CCN(CCc1ccc(O)cc1)C2=O
InChIKey: HXCHKKDMCJKNLG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 383.49, ALogP 4.21, HBA 4, HBD 1, PSA 59, QED 0.66
Compound (SMILES): CCCCCNc1c(OC)ccc2c1CN(CCc1ccc(O)cc1)C2=O
InChIKey: FMUMUYFMLZGXJR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.088 nM (pChEMBL 10.0600004196167)
Descriptors: MW 368.48, ALogP 4.2, HBA 4, HBD 2, PSA 61.8, QED 0.65
Compound (SMILES): CCCCCOc1ccc2c(c1OCCCCC)CN(CCc1ccc(N)cc1)C2=O
InChIKey: DUDPPAWJGXIQNA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 424.59, ALogP 5.61, HBA 4, HBD 1, PSA 64.79, QED 0.34
Compound (SMILES): CCCCCOc1c(OC)ccc2c1CN(CCc1ccc(N)cc1)C2=O
InChIKey: YWKWOUMBEIRKQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 368.48, ALogP 4.04, HBA 4, HBD 1, PSA 64.79, QED 0.54
Compound (SMILES): CCCCCOc1cc(C(=O)NCCc2ccc(O)cc2)ccc1OC
InChIKey: IERLRMLQFZKDGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 357.45, ALogP 3.94, HBA 4, HBD 2, PSA 67.79, QED 0.63
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)N3CCCC(C(=O)OCC)C3)c(=O)[nH]c12
InChIKey: GNMMQKZXKBYOGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 444.53, ALogP 3.52, HBA 6, HBD 1, PSA 97.93, QED 0.47
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccccc3F)c(=O)[nH]c12
InChIKey: APBXTKPCKQBWBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 426.49, ALogP 4.22, HBA 4, HBD 2, PSA 80.42, QED 0.48
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)n(C)c12
InChIKey: YTEFZXWUHRMWQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 440.52, ALogP 4.23, HBA 5, HBD 1, PSA 69.56, QED 0.48
Compound (SMILES): CCCCCOc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)ccc1OC
InChIKey: IPEZJCCFZYRHKI-UKTHLTGXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 383.49, ALogP 4.34, HBA 4, HBD 2, PSA 67.79, QED 0.45
Compound (SMILES): CCCCCOc1c(OC)ccc2c1CN(CCc1ccc(O)cc1)C2=O
InChIKey: WTCIBQYPEGRYCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 369.46, ALogP 4.17, HBA 4, HBD 1, PSA 59, QED 0.67
Compound (SMILES): N#Cc1ccc(N2[C@H]3CC[C@H]2CC(O)C3)cc1C(F)(F)F
InChIKey: XPAYVLJCUPWXJU-QWRGUYRKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against pSG5-tagged human androgen receptor expressed in COS1 cells assessed as reduction in receptor-mediated transcriptional activity by AR-regulated rat probasin promoter fragment driven firefly luciferase reporter assay
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 296.29, ALogP 3.07, HBA 3, HBD 1, PSA 47.26, QED 0.87
Compound (SMILES): CC1(O)C[C@@H]2CC[C@@H](C1)N2c1ccc(C#N)c(C(F)(F)F)c1
InChIKey: YUQNMRLJWKHDHY-STQMWFEESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against pSG5-tagged human androgen receptor expressed in COS1 cells assessed as reduction in receptor-mediated transcriptional activity by AR-regulated rat probasin promoter fragment driven firefly luciferase reporter assay
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 310.32, ALogP 3.46, HBA 3, HBD 1, PSA 47.26, QED 0.86
Compound (SMILES): N#Cc1ccc(N2C3CCC2CC(=O)C3)cc1C(F)(F)F
InChIKey: XNEZFNKTYYYIRH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against pSG5-tagged human androgen receptor expressed in COS1 cells assessed as reduction in receptor-mediated transcriptional activity by AR-regulated rat probasin promoter fragment driven firefly luciferase reporter assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 294.28, ALogP 3.28, HBA 3, HBD 0, PSA 44.1, QED 0.8
Compound (SMILES): N#Cc1ccc(N2[C@H]3CC[C@H]2CC(NCc2ccccc2)C3)cc1C(F)(F)F
InChIKey: YCHHAJNXUVOIHV-OALUTQOASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against pSG5-tagged human androgen receptor expressed in COS1 cells assessed as reduction in receptor-mediated transcriptional activity by AR-regulated rat probasin promoter fragment driven firefly luciferase reporter assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 385.43, ALogP 4.87, HBA 3, HBD 1, PSA 39.06, QED 0.82
Compound (SMILES): CS(=O)(=O)NC1C[C@@H]2CC[C@@H](C1)N2c1ccc(C#N)c(C(F)(F)F)c1
InChIKey: QBTNXKMNCCEDGT-STQMWFEESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against pSG5-tagged human androgen receptor expressed in COS1 cells assessed as reduction in receptor-mediated transcriptional activity by AR-regulated rat probasin promoter fragment driven firefly luciferase reporter assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 373.4, ALogP 2.63, HBA 4, HBD 1, PSA 73.2, QED 0.88
Compound (SMILES): CCS(=O)(=O)NC1C[C@@H]2CC[C@@H](C1)N2c1ccc(C#N)c(C(F)(F)F)c1
InChIKey: VUSBBKCOXGTGTA-KBPBESRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against pSG5-tagged human androgen receptor expressed in COS1 cells assessed as reduction in receptor-mediated transcriptional activity by AR-regulated rat probasin promoter fragment driven firefly luciferase reporter assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 387.43, ALogP 3.02, HBA 4, HBD 1, PSA 73.2, QED 0.86
Compound (SMILES): Cc1c(N2C3CCC2CC(C)(O)C3)ccc(C#N)c1Cl
InChIKey: OUEODVPKPRQETQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human Androgen receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 290.79, ALogP 3.4, HBA 3, HBD 1, PSA 47.26, QED 0.86
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)C3(C(=O)N[C@H]4C[C@@H](C(=O)N[C@@H]5CCCc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C4)CCC3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: OMVBPXMCVLZSMI-PRXWBPHPSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1085.4