lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3ccccc3)cc1)n2CCC(N)=O
InChIKey: OVAXMETXFSJZJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 517.59, ALogP 4.53, HBA 4, HBD 2, PSA 113.55, QED 0.33
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1cccc(-c3ccccc3)c1)n2CCC(N)=O
InChIKey: UCVYWHCLSDDWHR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 517.59, ALogP 4.53, HBA 4, HBD 2, PSA 113.55, QED 0.33
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccsc1)n2CCC(N)=O
InChIKey: NEWALRCVHVFLBK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 447.52, ALogP 2.92, HBA 5, HBD 2, PSA 113.55, QED 0.47
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1cscn1)n2CCC(N)=O
InChIKey: OLLABBDDBLUFLY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.51, ALogP 2.32, HBA 6, HBD 2, PSA 126.44, QED 0.47
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1cncs1)n2CCC(N)=O
InChIKey: LIBMQZDDTQCBJD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.51, ALogP 2.32, HBA 6, HBD 2, PSA 126.44, QED 0.47
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ncco1)n2CCC(N)=O
InChIKey: HNWOEIDVVRODCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.44, ALogP 1.85, HBA 6, HBD 2, PSA 139.58, QED 0.48
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(Cl)s1)n2CCC(N)=O
InChIKey: RWMHHWHCWTVGOV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 481.97, ALogP 3.58, HBA 5, HBD 2, PSA 113.55, QED 0.44
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(Br)s1)n2CCC(N)=O
InChIKey: UEAQQAPWVJTBSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 526.42, ALogP 3.69, HBA 5, HBD 2, PSA 113.55, QED 0.4
Compound (SMILES): CC(=O)c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: UBOPXWHTIVENRV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 489.56, ALogP 3.13, HBA 6, HBD 2, PSA 130.62, QED 0.39
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(OCc3ccccc3)s1)n2CCC(N)=O
InChIKey: WPELVGOARBYVTB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 553.64, ALogP 4.5, HBA 6, HBD 2, PSA 122.78, QED 0.28
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3ccccc3)s1)n2CCC(N)=O
InChIKey: DWICUERZWRWRJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 523.62, ALogP 4.59, HBA 5, HBD 2, PSA 113.55, QED 0.33
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3ccccn3)s1)n2CCC(N)=O
InChIKey: JEGQJSKRWOBVEP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 524.61, ALogP 3.99, HBA 6, HBD 2, PSA 126.44, QED 0.33
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cocn3)s1)n2CCC(N)=O
InChIKey: FKSIZOYGWLPYOT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 514.57, ALogP 3.58, HBA 7, HBD 2, PSA 139.58, QED 0.34
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cnco3)s1)n2CCC(N)=O
InChIKey: RSJYLNUFSUIOQE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 514.57, ALogP 3.58, HBA 7, HBD 2, PSA 139.58, QED 0.34
Compound (SMILES): Cc1ncc(-c2ccc(C(=O)/N=c3\[nH]c4cc(N(C)C(=O)c5ccccc5)ccc4n3CCC(N)=O)s2)o1
InChIKey: FUUMUCYFYLYLQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 528.59, ALogP 3.89, HBA 7, HBD 2, PSA 139.58, QED 0.33
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cnccn3)s1)n2CCC(N)=O
InChIKey: XVZYMHZUVJKMBG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 525.59, ALogP 3.38, HBA 7, HBD 2, PSA 139.33, QED 0.34
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(N3CCCC3)s1)n2CCC(N)=O
InChIKey: OWIJSXBEEDGYSD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 516.63, ALogP 3.52, HBA 6, HBD 2, PSA 116.79, QED 0.39
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(N3CCCCC3)s1)n2CCC(N)=O
InChIKey: KZNSDERJTMKOHV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 530.65, ALogP 3.91, HBA 6, HBD 2, PSA 116.79, QED 0.38
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3ccnc(F)c3)s1)n2CCC(N)=O
InChIKey: AFVDQRKAOQLYKF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 542.6, ALogP 4.13, HBA 6, HBD 2, PSA 126.44, QED 0.3
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3ccc(C#N)nc3)s1)n2CCC(N)=O
InChIKey: CKYQXIVHGUEYDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 549.62, ALogP 3.86, HBA 7, HBD 2, PSA 150.23, QED 0.32
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3ccc(F)nc3)s1)n2CCC(N)=O
InChIKey: IWXOBLGVEGPHBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 542.6, ALogP 4.13, HBA 6, HBD 2, PSA 126.44, QED 0.3
Compound (SMILES): CN1CCN(Cc2ccc(-c3cc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4s3)o2)CC1
InChIKey: MFBTVPWNHQVGPL-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 564.09, ALogP 6.81, HBA 8, HBD 1, PSA 66.66, QED 0.22
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4cc(-c5ccc[nH]5)sc34)cc2Cl)c1
InChIKey: WVBOSBMDZYIKPK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 intracellular autophosphorylation of ErbB2 in human BT474 cells by DELFIA assay
Measurement: IC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 450.93, ALogP 6.8, HBA 5, HBD 2, PSA 62.83, QED 0.3
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4ccccc4c32)N1
InChIKey: SMPPSGXPGZSJCP-FLIBITNWSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 295.3, ALogP 0.46, HBA 4, HBD 4, PSA 112.37, QED 0.53
Compound (SMILES): CC/C(=C\c1ccc(N(C)C)cc1)c1cc(O)cc(O)c1
InChIKey: KWFULVIDINHCKV-NTEUORMPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 283.37, ALogP 4.11, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(=O)O)C2CCC(F)(F)CC2)c(C)c1
InChIKey: KMJGFTATOAQJQV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 523.58, ALogP 6.42, HBA 3, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2cc3ccccc3cc2NC(=O)Nc2c(Cl)cc(Cl)cc2Cl)C(=O)O)CC1
InChIKey: PGXXUARYUOJTPS-NPGVVQFXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 562.88, ALogP 7.45, HBA 3, HBD 4, PSA 107.53, QED 0.25
Compound (SMILES): CC(C)(C)[C@H]1CC[C@@H]([C@H](NC(=O)c2cc3ccccc3cc2NC(=O)Nc2c(Cl)cc(Cl)cc2Cl)C(=O)O)CC1
InChIKey: LSCFRJCNVBODAO-WEVXLUSXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 604.96, ALogP 8.48, HBA 3, HBD 4, PSA 107.53, QED 0.23
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)N1CCCCC1
InChIKey: XTLDZHVEQHHQBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 484.21, ALogP 6.24, HBA 4, HBD 0, PSA 51.02, QED 0.44
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(=O)O)s3)c2cc1OC
InChIKey: JAMDNXUAYUHJLJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 478.45, ALogP 5.4, HBA 7, HBD 1, PSA 82.81, QED 0.38
Compound (SMILES): O=C(Nc1cc(F)c(-c2cn[nH]c2)c(F)c1)C1COc2ccccc2C1
InChIKey: VYWFLGVPKXPOKG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 355.34, ALogP 3.54, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): Cc1cc(Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)n[nH]c1=O
InChIKey: KIZKDBLDDHZHRV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by scintillation counting assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 394.79, ALogP 4, HBA 5, HBD 1, PSA 102.56, QED 0.72
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(=O)O)C2CCOCC2)c(C)c1
InChIKey: FILJYSXRNCVZKZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 489.57, ALogP 5.02, HBA 4, HBD 4, PSA 116.76, QED 0.39
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(=O)O)C2CCC(=O)CC2)c(C)c1
InChIKey: LDMYDNLCENLSDU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 501.58, ALogP 5.35, HBA 4, HBD 4, PSA 124.6, QED 0.36
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccccc1
InChIKey: RTOCYQSEVYHQOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 506.22, ALogP 6.54, HBA 4, HBD 1, PSA 59.81, QED 0.32
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccccc1
InChIKey: VDWFFVHQYPMHCQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 471.78, ALogP 5.89, HBA 4, HBD 1, PSA 59.81, QED 0.38
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NC1CCCCC1
InChIKey: PNCMLEMYFUUUDT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 498.24, ALogP 6.67, HBA 4, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccccc1F
InChIKey: HWSYITIGXJIHQZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 524.21, ALogP 6.68, HBA 4, HBD 1, PSA 59.81, QED 0.31
Compound (SMILES): CCCCS(=O)(=O)N(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(C(=O)O)cn1
InChIKey: CIDVOOAPBDZJDX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Antagonist activity at RXRgamma expressed in african green monkey COS1 cells assessed as inhibition of LGD-1069-induced agonist activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.6, ALogP 5.4, HBA 4, HBD 1, PSA 87.57, QED 0.62
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(N(c3ccc(C(=O)O)cn3)S(=O)(=O)c3ccccc3)ccc21
InChIKey: MZFSVQPALHYXNW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Antagonist activity at RXRgamma expressed in african green monkey COS1 cells assessed as inhibition of LGD-1069-induced agonist activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.59, ALogP 5.66, HBA 4, HBD 1, PSA 87.57, QED 0.53
Compound (SMILES): C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1C(=O)O
InChIKey: VCWLZDVWHQVAJU-NEPJUHHUSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Gallus gallus
UniProt: P12276
Assay: Inhibition of chicken liver FASN ketoreductase activity
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 254.33, ALogP 2.92, HBA 3, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1)OCCc1ccccc1
InChIKey: WIKOXWOZNIRBTH-VOTSOKGWSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate and SAM measured after 15 mins by chromatographic analysis
Measurement: IC50 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 329.31, ALogP 2.81, HBA 6, HBD 2, PSA 109.9, QED 0.28
Compound (SMILES): O=C(COc1ccccc1)NC(c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O
InChIKey: WWYHGNBGETZJPI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 by FRET assay
Measurement: IC50 > 67000 nM (pChEMBL 4.173999786376953)
Descriptors: MW 453.33, ALogP 5.53, HBA 4, HBD 2, PSA 71.45, QED 0.4
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2C1
InChIKey: DNAXPHDUUNPFLH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 406.49, ALogP 3.21, HBA 5, HBD 2, PSA 79.48, QED 0.63
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(=O)O)C2CCC3(CC2)OCCO3)c(C)c1
InChIKey: PXLOSBDARKDVEX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 545.64, ALogP 5.53, HBA 5, HBD 4, PSA 125.99, QED 0.32
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@](C)(C(=O)O)C2CCCCC2)c(C)c1
InChIKey: ZYHGLTOSKWXGQM-PMERELPUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 501.63, ALogP 6.56, HBA 3, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccccc1F
InChIKey: GXBHQIVODVYSBM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 489.77, ALogP 6.03, HBA 4, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccc(F)cc1
InChIKey: MDVQABZPIQBGMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 524.21, ALogP 6.68, HBA 4, HBD 1, PSA 59.81, QED 0.31
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccc(F)cc1
InChIKey: XDPPUMRTRIEFJR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 489.77, ALogP 6.03, HBA 4, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1cccc(F)c1
InChIKey: UNEWEJDSFZFHCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 524.21, ALogP 6.68, HBA 4, HBD 1, PSA 59.81, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2ccc(C(=O)O)cn2)cc1
InChIKey: FKFLVZYWXOJIMQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at RXRalpha expressed in african green monkey COS1 cells assessed as inhibition of LGD-1069-induced agonist activity
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 478.61, ALogP 5.96, HBA 4, HBD 1, PSA 87.57, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2ccc(C(=O)O)cn2)cc1
InChIKey: GLIAUYWGMWDHTB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Antagonist activity at RXRgamma expressed in african green monkey COS1 cells assessed as inhibition of LGD-1069-induced agonist activity
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 494.61, ALogP 5.66, HBA 5, HBD 1, PSA 96.8, QED 0.47
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(N(c3ccc(C(=O)O)cn3)S(=O)(=O)c3ccc(Cl)cc3)ccc21
InChIKey: HNWJYTHSCUOIGR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Antagonist activity at RXRgamma expressed in african green monkey COS1 cells assessed as inhibition of LGD-1069-induced agonist activity
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 499.03, ALogP 6.31, HBA 4, HBD 1, PSA 87.57, QED 0.45
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(N(c3ccc(C(=O)O)cn3)S(=O)(=O)c3ccc(C(F)(F)F)cc3)ccc21
InChIKey: SPPHMCFCJZXICI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at RXRalpha expressed in african green monkey COS1 cells assessed as inhibition of LGD-1069-induced agonist activity
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 532.58, ALogP 6.67, HBA 4, HBD 1, PSA 87.57, QED 0.4
Compound (SMILES): CN1CCC[C@H]1[C@@H]1CNC(=O)O1
InChIKey: CRTBVFNYYUEWDJ-BQBZGAKWSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): Nc1ccc(O)c2ncccc12
InChIKey: YDEUKNRKEYICTH-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse recombinant TDO expressed in mouse P815B cells assessed as blockade of tryptophan degradation by HPLC
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 160.18, ALogP 1.52, HBA 3, HBD 2, PSA 59.14, QED 0.45
Compound (SMILES): COc1ccc(C2=NN(CCCCCBr)C(=O)C3CC=CCC23)cc1OC
InChIKey: BKWWNLJWEVOUOL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA from human recombinant DAT expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.36, ALogP 4.4, HBA 4, HBD 0, PSA 51.13, QED 0.35
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC[C@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)C(=O)C3CC=CCC23)cc1OC
InChIKey: QXJNTMSGRQZRFO-PDZHLSQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA from human recombinant DAT expressed in HEK293 cells
Measurement: IC50 = 5983 nM (pChEMBL 5.21999979019165)
Descriptors: MW 649.75, ALogP 7.82, HBA 6, HBD 1, PSA 72.39, QED 0.13
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC[C@@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)C(=O)C3CC=CCC23)cc1OC
InChIKey: QXJNTMSGRQZRFO-DQZOQLMQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA from human recombinant DAT expressed in HEK293 cells
Measurement: IC50 > 7001 nM (pChEMBL 5.15500020980835)
Descriptors: MW 649.75, ALogP 7.82, HBA 6, HBD 1, PSA 72.39, QED 0.13
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccc(Cl)c(Cl)c3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: JRVIABLHHDFKSO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor assessed as cAMP production by cell-based assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 582.34, ALogP 6.88, HBA 6, HBD 2, PSA 88.26, QED 0.25
Compound (SMILES): COc1cccc(CCN(Cc2ccccc2-c2ccc(CN3C[C@@H](C)N[C@@H](C)C3)cc2)C(=O)NC2CCCCC2)c1
InChIKey: GNURRCJPQXKFTN-HNRBIFIRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using phenyl-piperazinyl-methyl-benzyl-resofurin substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 568.81, ALogP 6.63, HBA 4, HBD 2, PSA 56.84, QED 0.29
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccncc2)c1=O.Cl
InChIKey: CGPDDBVQKRLDKE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 338.37, ALogP 1.3, HBA 7, HBD 1, PSA 89.98, QED 0.61
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2cccnc2)c1=O.Cl
InChIKey: VKQVTDFFIZYXPN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 338.37, ALogP 1.3, HBA 7, HBD 1, PSA 89.98, QED 0.61
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccn2)c1=O.Cl
InChIKey: IEFGJPQIXIAFPX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 338.37, ALogP 1.3, HBA 7, HBD 1, PSA 89.98, QED 0.61
Compound (SMILES): Nc1n[nH]c2ccc(-c3ccccc3Cl)cc12
InChIKey: XKAXPZKYFSNGLW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 243.7, ALogP 3.47, HBA 2, HBD 2, PSA 54.7, QED 0.69
Compound (SMILES): CC(=O)Cn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O
InChIKey: JRBPFIYRAOCGAG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 351.37, ALogP 1.08, HBA 7, HBD 1, PSA 94.16, QED 0.6
Compound (SMILES): Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)[nH]1
InChIKey: SOHDIYAJIQVATR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 295.3, ALogP 1.02, HBA 5, HBD 2, PSA 87.95, QED 0.58
Compound (SMILES): Cc1cn2c(nc3c2c(=O)n(CCO)c(=O)n3Cc2ccccc2)[nH]1
InChIKey: QUMHJHHGEFMRTL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 339.36, ALogP 0.49, HBA 7, HBD 2, PSA 97.32, QED 0.57
Compound (SMILES): Cc1cn2c(nc3c2c(=O)n(CCCO)c(=O)n3Cc2ccccc2)[nH]1
InChIKey: XTUSDSICDXFRIG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 353.38, ALogP 0.88, HBA 7, HBD 2, PSA 97.32, QED 0.56
Compound (SMILES): C=CCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O
InChIKey: ZLQOFPCKCSYVKQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 5.13 nM (pChEMBL 8.289999961853027)
Descriptors: MW 335.37, ALogP 1.68, HBA 6, HBD 1, PSA 77.09, QED 0.58
Compound (SMILES): Cc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: TXLGPGWHIIHRHH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 469.59, ALogP 5.79, HBA 6, HBD 2, PSA 70.75, QED 0.36
Compound (SMILES): C#CCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O
InChIKey: HZBVRTIFGBGPJJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 333.35, ALogP 1.13, HBA 6, HBD 1, PSA 77.09, QED 0.57
Compound (SMILES): CCOC(=O)Cn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O
InChIKey: DRLUVSBLMFMBQU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 381.39, ALogP 1.06, HBA 8, HBD 1, PSA 103.39, QED 0.52
Compound (SMILES): Cc1cn2c(nc3c2c(=O)n(CCN(C)C)c(=O)n3Cc2ccccc2)[nH]1
InChIKey: ZWDJWTWWEXUUCR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 366.43, ALogP 1.06, HBA 7, HBD 1, PSA 80.33, QED 0.57
Compound (SMILES): Cc1cn2c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3nc2n1C(C)CO
InChIKey: CWLRKKMZXCWJEO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.38, ALogP 1.05, HBA 7, HBD 2, PSA 97.32, QED 0.57
Compound (SMILES): CCn1c(C)cn2c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3nc12
InChIKey: WZJQITZITRNABL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 323.36, ALogP 1.52, HBA 6, HBD 1, PSA 77.09, QED 0.62
Compound (SMILES): CCOC(=O)/C=C/c1ccc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)cc1
InChIKey: HIMWQCHCBXPDBE-MDZDMXLPSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKC beta2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.56, ALogP 3.78, HBA 10, HBD 3, PSA 142.1, QED 0.2
Compound (SMILES): CCCn1c(=O)c2c(nc3n(CC)c(C)cn23)n(Cc2ccccc2)c1=O
InChIKey: ABHYOLCRTCYDDO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.44, ALogP 2.4, HBA 7, HBD 0, PSA 66.23, QED 0.55
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(-c4ccccc4)cn32)n(CCC)c1=O
InChIKey: FTVPXIKSAVTJOH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 351.41, ALogP 2.63, HBA 6, HBD 1, PSA 77.09, QED 0.6
Compound (SMILES): CC(C)Cn1c(=O)c2c(nc3[nH]c(-c4ccccc4)cn32)n(CC(C)C)c1=O
InChIKey: ZMSOKXUTNKJYQK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 379.46, ALogP 3.12, HBA 6, HBD 1, PSA 77.09, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(nc3[nH]c(-c4ccccc4)cn32)n(C)c1=O
InChIKey: UKMQTJFZUOZSRV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 295.3, ALogP 0.88, HBA 6, HBD 1, PSA 77.09, QED 0.57
Compound (SMILES): Cc1cn2c(nc3c2c(=O)n(C)c(=O)n3C)[nH]1
InChIKey: UCRWKJWWUYKFAC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 233.23, ALogP -0.48, HBA 6, HBD 1, PSA 77.09, QED 0.57
Compound (SMILES): CCOc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: INBUOVBAKJOFAC-ZWNOBZJWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 233.32, ALogP 1.28, HBA 4, HBD 1, PSA 37.39, QED 0.85
Compound (SMILES): c1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: FDOUKQXLQIXJFX-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: YHOMDZMYCWJHFA-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 223.71, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cc(Cl)ccc1O
InChIKey: YEFGGTAFRZXAOF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.73, ALogP 3.7, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(CNCc2cc(C(=O)O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1
InChIKey: FHSZADDMYZNJFY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Binding affinity to FGFR1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 590.36, ALogP 4.84, HBA 5, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): NC(=O)C[C@H](N)C(=O)NCc1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F
InChIKey: HKMQIJIERJBQIP-NSHDSACASA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Binding affinity to FGFR1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.25, ALogP 1.97, HBA 5, HBD 5, PSA 147.54, QED 0.33
Compound (SMILES): Brc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: NKFQCNHWLDEUIY-LDYMZIIASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 268.16, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): Clc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Cl
InChIKey: PDNPYVGEHRTDKO-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 258.15, ALogP 2.19, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): Brc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: VBSTVVDALUYNRL-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 347.05, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): COc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: LCZKBGIGJPKGQW-BXKDBHETSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-n3ccnc3C(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)C[C@H](C)N1
InChIKey: BKNPWPRZETXJRA-OYRHEFFESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 490.63, ALogP 3.91, HBA 6, HBD 2, PSA 65.43, QED 0.55
Compound (SMILES): Cc1csc(NC(=O)NC2(C)CN(C)C(=O)OC2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)n1
InChIKey: PUMZOGIVDCNTEI-ZGIGLSJSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 489.62, ALogP 3.88, HBA 6, HBD 2, PSA 86.8, QED 0.64
Compound (SMILES): O=C(N/N=C/c1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F)c1ccc(CO)o1
InChIKey: KRHBKGFRNLMKSL-JRXWSOMVSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Binding affinity to FGFR1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 559.24, ALogP 4, HBA 6, HBD 4, PSA 124.16, QED 0.2
Compound (SMILES): O=C(CS(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F
InChIKey: LIPBUDUJYLHQGE-HIUVJMHLSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Binding affinity to FGFR1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 651.79, ALogP 4.73, HBA 6, HBD 3, PSA 124.93, QED 0.18
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1
InChIKey: WKDXLOVRIVCWST-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in human A549 cells assessed as transcriptional activity by MMTV luciferase reporter gene assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 493.46, ALogP 2.78, HBA 6, HBD 3, PSA 113.48, QED 0.42
Compound (SMILES): Cc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Cl
InChIKey: NYHCAFZZTFTEHK-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 237.73, ALogP 1.84, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): N#Cc1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: DHAPEAFRILEWCS-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 214.27, ALogP 0.75, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): COc1ccc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: AKHVAZATPKHABW-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: RLWXMWFCYVZNBY-ZRZAMGCNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using phenyl-piperazinyl-methyl-benzyl-resofurin substrate
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 500.66, ALogP 5.16, HBA 4, HBD 1, PSA 48.47, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: OBAMBLJKDDEQNH-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 234.26, ALogP 0.79, HBA 5, HBD 1, PSA 71.3, QED 0.6
Compound (SMILES): COc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: FJKQHBMPUUMOOC-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 298.18, ALogP 1.65, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): CCCN1CCN(c2cccc(OC)c2)CC1
InChIKey: XSWNCWHBCPRVSC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site expressed in HEK293 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 234.34, ALogP 2.23, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): O=C(O)c1ccccc1Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZCQOSCDABPVAFB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.28, ALogP 6.22, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2
InChIKey: HQYWCTNHMZXESG-WEVVVXLNSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Binding affinity to human FP receptor by radioligand binding assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 522.52, ALogP 4.48, HBA 4, HBD 1, PSA 83.55, QED 0.45
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)=C1N(Cc1cccc(Cl)c1Cl)C(=O)C2
InChIKey: HBOYIHIXTSNOBN-BQYQJAHWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO-K1 cells assessed as reversal of inhibition of forskolin-induced cAMP production
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 573.42, ALogP 5.65, HBA 4, HBD 1, PSA 83.55, QED 0.36
Compound (SMILES): CC1(N2CCC(n3c(-c4cccc(OCCO)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: LQDNZHDYOIKMCY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHOK1 cells
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 461.65, ALogP 6.21, HBA 5, HBD 1, PSA 50.52, QED 0.47
Compound (SMILES): CC1(N2CCC(n3c(-c4cccc(CN)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: VUWAQJRSLBBCLH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHOK1 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 430.64, ALogP 6.3, HBA 4, HBD 1, PSA 47.08, QED 0.53
Compound (SMILES): CC1CN(c2nc3ccccc3n2C2CCN(C3(C)CCCCCCC3)CC2)CC(C)N1
InChIKey: IHDRRZZOAOZYJS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in HEK293 cells by [35S]GTPgammaS binding
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 437.68, ALogP 5.36, HBA 5, HBD 1, PSA 36.33, QED 0.7
Compound (SMILES): CC(C)c1cnn2c(NCc3ccc(Cl)cc3)nc(N[C@@H](CO)C(C)C)nc12
InChIKey: BOPIEFLHGAQWGB-KRWDZBQOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus-infected insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.93, ALogP 3.94, HBA 7, HBD 3, PSA 87.37, QED 0.53
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncc(C(C)C)n2n1
InChIKey: ITFLOJJAVYXCTM-OAHLLOKOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus-infected insect cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.46, ALogP 3.04, HBA 7, HBD 3, PSA 87.37, QED 0.58
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccccc1
InChIKey: HMIDDXLVYVRYHN-WJGLBBAVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Estrone sulfatase activity against homogenized human JEG-3 cells was determined by measuring the [3H]E1 obtained from [3H]E1S
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 362.51, ALogP 5.22, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)cc1
InChIKey: IOHXXLQQJOJOLB-WXJBELMVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Steroid sulfatase activity was determined in human embryonic kidney (HEK)-293 cells transfected with a sulfatase expression vector (pCMV-sulfa) using 100 uM of [3H]E1S
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 418.62, ALogP 6.52, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: SZBHQQIIGORYND-ADLFWFRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63207
Assay: Inhibition of rat factor 10a by Lineweaver-Burke plot
Measurement: Ki = 8.77 nM (pChEMBL 8.0600004196167)
Descriptors: MW 543.09, ALogP 3.05, HBA 6, HBD 3, PSA 110.43, QED 0.46
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2
InChIKey: AIVSMELJQNTESK-FNORWQNLSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Binding affinity to human FP receptor by radioligand binding assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 573.42, ALogP 5.65, HBA 4, HBD 1, PSA 83.55, QED 0.36
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: XBTLZUHJBOBKRG-HCUBDLJJSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP2 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 476.62, ALogP 2.92, HBA 4, HBD 3, PSA 90.54, QED 0.57