lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(C(F)(F)F)c3F)C2)n1C
InChIKey: IHDSWPOLCNCESB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)c(F)c3)C2)n1C
InChIKey: MDDQIOXYIZYHFT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1
InChIKey: GMYAYIPUIKOHDZ-ZDUSSCGKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase in intact human LN229 cells assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 287.32, ALogP 1.43, HBA 4, HBD 1, PSA 82.43, QED 0.91
Compound (SMILES): N#C[C@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1
InChIKey: GMYAYIPUIKOHDZ-CYBMUJFWSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase in intact human LN229 cells assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 287.32, ALogP 1.43, HBA 4, HBD 1, PSA 82.43, QED 0.91
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C#N
InChIKey: AHUJWMNUJZYLEX-JSGCOSHPSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase in intact human LN229 cells assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 301.35, ALogP 1.82, HBA 4, HBD 1, PSA 82.43, QED 0.92
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(Cl)cc5)C4)n3C)cccc2n1
InChIKey: AAONJNLMLWRZJE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 490.08, ALogP 5.75, HBA 6, HBD 0, PSA 46.84, QED 0.24
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(C(F)(F)F)cc5)C4)n3C)cccc2n1
InChIKey: AWJOAMPQOUEKCN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.63, ALogP 6.11, HBA 6, HBD 0, PSA 46.84, QED 0.22
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: NWEIPABWNQPRCZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 after 1 hr
Measurement: IC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 503.49, ALogP 6.07, HBA 6, HBD 3, PSA 96.24, QED 0.26
Compound (SMILES): Cc1cccc(C)c1CNc1ncnc2c(C)c(C)[nH]c12
InChIKey: MTYYVNZCZPYFBV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.38, ALogP 3.8, HBA 3, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): Cc1cccc(C)c1CNc1cccc2c1nc(C)n2C
InChIKey: BCTONXHZFGFJIT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 279.39, ALogP 4.11, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): Cc1cccc(C)c1CNc1nccc2c1nc(C)n2C
InChIKey: RFFMAFBDIYXZRC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 280.38, ALogP 3.51, HBA 4, HBD 1, PSA 42.74, QED 0.8
Compound (SMILES): Cc1cccc(C)c1CNc1nccc2c1cc(C)n2C
InChIKey: GQQOBKGSKQCRQT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 279.39, ALogP 4.11, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(N)ncn3)c2)ccn1
InChIKey: DBHCVYPQRZQCEG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR expressed in mouse BAF3 cells
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 450.51, ALogP 4.41, HBA 8, HBD 3, PSA 123.64, QED 0.36
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc5ccccc5n4-c4cc(N)ncn4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: NHVGQRASKRTWLZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Tel-fused SRC expressed in mouse BAF3 cells
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 583.58, ALogP 6.21, HBA 9, HBD 3, PSA 128.57, QED 0.21
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(NCCCCN(C)C)ncn3)c2)c1
InChIKey: BDUYLUFNRITWFA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR expressed in mouse BAF3 cells
Measurement: IC50 = 1497 nM (pChEMBL 5.829999923706055)
Descriptors: MW 548.7, ALogP 6.18, HBA 8, HBD 3, PSA 100, QED 0.17
Compound (SMILES): CCN(CC)CCCCNc1cc(-n2c(Nc3cc(C(=O)Nc4cccc(C)c4)ccc3C)nc3ccccc32)ncn1
InChIKey: MFMWEMNCORMIPH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Tel-fused SRC expressed in mouse BAF3 cells
Measurement: IC50 = 1065 nM (pChEMBL 5.96999979019165)
Descriptors: MW 576.75, ALogP 6.96, HBA 8, HBD 3, PSA 100, QED 0.13
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(NCCN4CCN(C)CC4)ncn3)c2)c1
InChIKey: BLOGCIUNNJYXBR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Tel-fused SRC expressed in mouse BAF3 cells
Measurement: IC50 = 1537 nM (pChEMBL 5.809999942779541)
Descriptors: MW 575.72, ALogP 5.09, HBA 9, HBD 3, PSA 103.24, QED 0.22
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(NCCCN4CCN(C)CC4)ncn3)c2)c1
InChIKey: QXIYOGPRUCDNIQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Tel-fused SRC expressed in mouse BAF3 cells
Measurement: IC50 = 1409 nM (pChEMBL 5.849999904632568)
Descriptors: MW 589.75, ALogP 5.48, HBA 9, HBD 3, PSA 103.24, QED 0.18
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCCN(C)C)ncn1
InChIKey: RCFMYOVNMVCRHQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Tel-fused SRC expressed in mouse BAF3 cells
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 602.67, ALogP 6.89, HBA 8, HBD 3, PSA 100, QED 0.14
Compound (SMILES): CCN(CC)CCCCNc1cc(-n2c(Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1
InChIKey: NITOVUIHLVISSN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Tel-fused SRC expressed in mouse BAF3 cells
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 630.72, ALogP 7.67, HBA 8, HBD 3, PSA 100, QED 0.11
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCN2CCN(C)CC2)ncn1
InChIKey: VKGKEHUDLZDBMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel-fused LYN expressed in mouse BAF3 cells
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 629.69, ALogP 5.8, HBA 9, HBD 3, PSA 103.24, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCN2CCN(C)CC2)ncn1
InChIKey: YGTYIGUWQYTZMS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Tel-fused SRC expressed in mouse BAF3 cells
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 643.72, ALogP 6.19, HBA 9, HBD 3, PSA 103.24, QED 0.16
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCC#N)ncn1
InChIKey: YXYHBHJWEGGSMU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Tel-fused SRC expressed in mouse BAF3 cells
Measurement: IC50 = 1223 nM (pChEMBL 5.909999847412109)
Descriptors: MW 556.55, ALogP 6.46, HBA 8, HBD 3, PSA 120.55, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1ncnc(N)c1C
InChIKey: QQWZHMYUROBWLF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Tel-fused SRC expressed in mouse BAF3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.52, ALogP 6.03, HBA 7, HBD 3, PSA 110.75, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1ncnc(NCCCN2CCN(C)CC2)n1
InChIKey: BCNXUFFSRWFFQA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Tel-fused SRC expressed in mouse BAF3 cells
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 644.71, ALogP 5.58, HBA 10, HBD 3, PSA 116.13, QED 0.17
Compound (SMILES): Cc1cccc(C)c1CNc1nccc2c(C)c(C)[nH]c12
InChIKey: YIIXUMVWJVOYNW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 279.39, ALogP 4.41, HBA 2, HBD 2, PSA 40.71, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: FSKFPVLPFLJRQB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cl
InChIKey: GTTBEUCJPZQMDZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (645 to 1186 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells preincubated for 10 mins followed by ATP-MgCl2 addition and measured after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): Cc1cccc(C)c1CNc1nc(-n2ccccc2=O)cc2c(C)c(C)[nH]c12
InChIKey: FGLOYVLTOMTFMB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 372.47, ALogP 4.56, HBA 4, HBD 2, PSA 62.71, QED 0.55
Compound (SMILES): Cc1cccc(C)c1CNc1nc(-c2ccccc2)cc2c(C)c(C)[nH]c12
InChIKey: ZTYNKXLNXRQPMB-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 355.49, ALogP 6.08, HBA 2, HBD 2, PSA 40.71, QED 0.47
Compound (SMILES): Cc1cccc(C)c1CNc1nc(N2CCCC2=O)cc2c(C)c(C)[nH]c12
InChIKey: SZPJAZAOTADHKI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 362.48, ALogP 4.54, HBA 3, HBD 2, PSA 61.02, QED 0.72
Compound (SMILES): Cc1cccc(C)c1CNc1nc(N2CCOCC2=O)cc2c(C)c(C)[nH]c12
InChIKey: UMIBNFDCUFYJCB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 378.48, ALogP 3.77, HBA 4, HBD 2, PSA 70.25, QED 0.72
Compound (SMILES): Cc1cccc(C)c1CNc1nc(-c2cccc(=O)[nH]2)cc2c(C)c(C)[nH]c12
InChIKey: QEHHTVFVEDPISA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 372.47, ALogP 4.76, HBA 3, HBD 3, PSA 73.57, QED 0.48
Compound (SMILES): Cc1cc(C)cc(OCC2CNC(=O)O2)c1
InChIKey: IMWZZHHPURKASS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.26, ALogP 1.79, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CCOC(=O)NNc1nncc2ccccc12
InChIKey: WGZDBVOTUVNQFP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 232.24, ALogP 1.7, HBA 5, HBD 2, PSA 76.14, QED 0.79
Compound (SMILES): Cc1cccc(C)c1CNc1nc(N2CCNC2=O)cc2c(C)c(C)[nH]c12
InChIKey: XIHFOOAKDQNZGJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 363.47, ALogP 3.94, HBA 3, HBD 3, PSA 73.05, QED 0.66
Compound (SMILES): CCn1c(C)c(C)c2cc(-n3ccccc3=O)nc(NCc3c(C)cccc3C)c21
InChIKey: JHGFMOUZDYZILF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 400.53, ALogP 5.05, HBA 5, HBD 1, PSA 51.85, QED 0.51
Compound (SMILES): Cc1cccc(C)c1CNc1nc(-n2ccccc2=O)cc2c(C)c(C)n(CCO)c12
InChIKey: MONVGMXMCOSOEW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.53, ALogP 4.03, HBA 6, HBD 2, PSA 72.08, QED 0.5
Compound (SMILES): Cc1cccc(C)c1CNc1nc(N2CCOCC2=O)cc2c(C)c(C)n(CCO)c12
InChIKey: XXODNTBQCNWAAG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 422.53, ALogP 3.24, HBA 6, HBD 2, PSA 79.62, QED 0.64
Compound (SMILES): CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C
InChIKey: RBQOQRRFDPXAGN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.37, ALogP 1.07, HBA 7, HBD 0, PSA 78.89, QED 0.72
Compound (SMILES): Clc1cccc(Nc2ncnc3ccc(Br)cc23)c1
InChIKey: LYKXFKUSOXETGV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.6, ALogP 4.79, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): C=CCn1c(C)c(C)c2cc(-n3ccccc3=O)nc(NCc3c(C)cccc3C)c21
InChIKey: AWDJPCNXSYKBPU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 412.54, ALogP 5.22, HBA 5, HBD 1, PSA 51.85, QED 0.44
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)ccc2[nH]ccc12
InChIKey: GMQQMSKNSNVPOW-VOTSOKGWSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 512.64, ALogP 4.59, HBA 6, HBD 2, PSA 105.12, QED 0.39
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1cccc(S(=O)(=O)N2CCN(C)CC2)c1
InChIKey: KRMLZRDHQHQPJW-BQYQJAHWSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 526.67, ALogP 4.9, HBA 6, HBD 2, PSA 105.12, QED 0.37
Compound (SMILES): CCC(C)CCNC(=O)OCCCc1c[nH]cn1
InChIKey: HGXALICWKOVEQW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 253.35, ALogP 2.5, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN([C@H]3CC[C@@H](C(C)C)CC3)CC2)c2ccccc21
InChIKey: LRZFEWAQPXYWOH-KDURUIRLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in deltaC6 cells
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 412.58, ALogP 3.4, HBA 5, HBD 1, PSA 59.27, QED 0.82
Compound (SMILES): CN(C)CCCNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2
InChIKey: MUVYYVZAJFICKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 5456 nM (pChEMBL 5.260000228881836)
Descriptors: MW 461.59, ALogP 4.09, HBA 6, HBD 2, PSA 83.14, QED 0.41
Compound (SMILES): CCN(Cc1cccc(OC)c1)C(=O)c1nc2ccc(-c3cn[nH]c3)cc2s1
InChIKey: QUMAYKINOQNINW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.48, ALogP 4.36, HBA 5, HBD 1, PSA 71.11, QED 0.53
Compound (SMILES): COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1
InChIKey: IDOWTHOLJBTAFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.31, ALogP 3.78, HBA 4, HBD 2, PSA 76.66, QED 0.9
Compound (SMILES): CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: NNAIYOXJNVGUOM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.5, ALogP 4.22, HBA 2, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): COc1cccc(CN(CCN(C)C)C(=O)c2nc3ccc(-c4cn[nH]c4)cc3s2)c1
InChIKey: OMVMGDVRMSCTFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCKalpha
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 435.55, ALogP 3.9, HBA 6, HBD 1, PSA 74.35, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ICUTUKXCWQYESQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP3 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 315.59, ALogP 5.29, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: SOLCZUBPADGMSF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel-fused LYN expressed in mouse BAF3 cells
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 469.94, ALogP 5.36, HBA 7, HBD 3, PSA 110.75, QED 0.32
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3cc(NS(=O)(=O)c4ccc(F)c(F)c4)no3)cc(F)cc12
InChIKey: SOONLSMFDWIFKR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to human EP2 receptor by radioligand displacement assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 566.39, ALogP 7.18, HBA 5, HBD 1, PSA 77.13, QED 0.24
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Cl)cc3F)C2)n1C
InChIKey: MDHNTQJUKKBCMM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 447.97, ALogP 4.33, HBA 7, HBD 0, PSA 59.98, QED 0.4
Compound (SMILES): COc1ccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1C(F)(F)F
InChIKey: OPTJHAAZKYNBRY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 493.56, ALogP 4.56, HBA 8, HBD 0, PSA 69.21, QED 0.34
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: HIRZFMOIKMLUHF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.53, ALogP 4.55, HBA 7, HBD 0, PSA 59.98, QED 0.38
Compound (SMILES): COc1ccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1Cl
InChIKey: DHOZKKHZCBDGEK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460, ALogP 4.2, HBA 8, HBD 0, PSA 69.21, QED 0.37
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(OC(F)(F)F)c3)C2)n1C
InChIKey: MGPVNTUQZHCXQW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.53, ALogP 4.43, HBA 8, HBD 0, PSA 69.21, QED 0.35
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: CKQMTXLABQTGQB-DHZHZOJOSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67482 nM (pChEMBL 4.171000003814697)
Descriptors: MW 297.31, ALogP 3.05, HBA 3, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): COc1ccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1
InChIKey: AVTONHYDPSFOLQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 425.56, ALogP 3.54, HBA 8, HBD 0, PSA 69.21, QED 0.4
Compound (SMILES): COc1cccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)c1
InChIKey: VSHFJDFDEHUHMG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 425.56, ALogP 3.54, HBA 8, HBD 0, PSA 69.21, QED 0.4
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Cl)cc3)C2)n1C
InChIKey: JASDXILVHIDXCQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 429.98, ALogP 4.19, HBA 7, HBD 0, PSA 59.98, QED 0.41
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(Cl)c3)C2)n1C
InChIKey: LCSARSYDEHXRBQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 429.98, ALogP 4.19, HBA 7, HBD 0, PSA 59.98, QED 0.41
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(F)cc3)C2)n1C
InChIKey: QLOCSQXNJJSRQH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 413.52, ALogP 3.67, HBA 7, HBD 0, PSA 59.98, QED 0.44
Compound (SMILES): CC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2ccccc2)c2ccccc21
InChIKey: JTPBHSOTKJMPKR-MHECFPHRSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CEM cell assessed as inhibition of PGD2-induced cell migration after 3 hrs by transwell migration assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 384.48, ALogP 5.22, HBA 2, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)c(Br)c(C(F)(F)F)c1)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: OMTCUGCCALSKMD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of human CD45
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 542.11, ALogP 5.97, HBA 2, HBD 3, PSA 86.63, QED 0.33
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(F)c3)C2)n1C
InChIKey: JEBLLBOUXXZBPR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 413.52, ALogP 3.67, HBA 7, HBD 0, PSA 59.98, QED 0.44
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(C(F)(F)F)c3)C2)n1C
InChIKey: MLHRKLZCJRKSHO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.53, ALogP 4.55, HBA 7, HBD 0, PSA 59.98, QED 0.38
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIKey: VDQZIQXNPVFCAD-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 autophosphorylation by cell based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 533.51, ALogP 6.07, HBA 7, HBD 3, PSA 105.47, QED 0.23
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(Cl)c(Cl)c5)C4)n3C)cccc2n1
InChIKey: URICTYNITRPTLS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 524.52, ALogP 6.4, HBA 6, HBD 0, PSA 46.84, QED 0.21
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(OC(F)(F)F)cc3)C2)n1C
InChIKey: SRVOWVHRVJSZKO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 479.53, ALogP 4.43, HBA 8, HBD 0, PSA 69.21, QED 0.35
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Cl)c(Cl)c3)C2)n1C
InChIKey: OTIQETSFLFLTJQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 464.42, ALogP 4.84, HBA 7, HBD 0, PSA 59.98, QED 0.37
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: GHPCAIWYHJZRGR-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 autophosphorylation by cell based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 521.48, ALogP 6.21, HBA 6, HBD 3, PSA 96.24, QED 0.23
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccccc5)C4)n3C)cccc2n1
InChIKey: HMMLWDCQIVJIHP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 455.63, ALogP 5.09, HBA 6, HBD 0, PSA 46.84, QED 0.29
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)cc3F)C2)n1C
InChIKey: ZKRWPAYTJMRKLJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(F)c(C(F)(F)F)c3)C2)n1C
InChIKey: BYFBIHGWAJPFIB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cc(C(F)(F)F)ccc3F)C2)n1C
InChIKey: VLGWIPCXNBQWLT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): COc1ccc(Br)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIKey: OHZQTNDZRUYHEH-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 autophosphorylation by cell based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 544.41, ALogP 5.82, HBA 7, HBD 3, PSA 105.47, QED 0.24
Compound (SMILES): COc1ccc(C23CC2CN(CCCSc2nnc(-c4cccc5nc(C)ccc45)n2C)C3)cc1
InChIKey: NKIUMOVWDJZMRB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 485.66, ALogP 5.1, HBA 7, HBD 0, PSA 56.07, QED 0.26
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(C(F)(F)F)c3F)C2)n1C
InChIKey: IHDSWPOLCNCESB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)c(F)c3)C2)n1C
InChIKey: MDDQIOXYIZYHFT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1
InChIKey: GMYAYIPUIKOHDZ-ZDUSSCGKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase in intact human LNZ308 cells assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 287.32, ALogP 1.43, HBA 4, HBD 1, PSA 82.43, QED 0.91
Compound (SMILES): N#C[C@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1
InChIKey: GMYAYIPUIKOHDZ-CYBMUJFWSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase in intact human LNZ308 cells assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 287.32, ALogP 1.43, HBA 4, HBD 1, PSA 82.43, QED 0.91
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C#N
InChIKey: AHUJWMNUJZYLEX-JSGCOSHPSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase in intact human LNZ308 cells assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 301.35, ALogP 1.82, HBA 4, HBD 1, PSA 82.43, QED 0.92
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(Cl)cc5)C4)n3C)cccc2n1
InChIKey: AAONJNLMLWRZJE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 490.08, ALogP 5.75, HBA 6, HBD 0, PSA 46.84, QED 0.24
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(C(F)(F)F)cc5)C4)n3C)cccc2n1
InChIKey: AWJOAMPQOUEKCN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.63, ALogP 6.11, HBA 6, HBD 0, PSA 46.84, QED 0.22
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: NWEIPABWNQPRCZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 after 1 hr
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 503.49, ALogP 6.07, HBA 6, HBD 3, PSA 96.24, QED 0.26
Compound (SMILES): Cc1cccc(C)c1CNc1ncnc2c(C)c(C)[nH]c12
InChIKey: MTYYVNZCZPYFBV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.38, ALogP 3.8, HBA 3, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): Cc1cccc(C)c1CNc1cccc2c1nc(C)n2C
InChIKey: BCTONXHZFGFJIT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 279.39, ALogP 4.11, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): Cc1cccc(C)c1CNc1nccc2c1nc(C)n2C
InChIKey: RFFMAFBDIYXZRC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 280.38, ALogP 3.51, HBA 4, HBD 1, PSA 42.74, QED 0.8
Compound (SMILES): Cc1cccc(C)c1CNc1nccc2c1cc(C)n2C
InChIKey: GQQOBKGSKQCRQT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 279.39, ALogP 4.11, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(N)ncn3)c2)ccn1
InChIKey: DBHCVYPQRZQCEG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel-fused InsR expressed in mouse BAF3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 4.41, HBA 8, HBD 3, PSA 123.64, QED 0.36
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc5ccccc5n4-c4cc(N)ncn4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: NHVGQRASKRTWLZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR expressed in mouse BAF3 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 583.58, ALogP 6.21, HBA 9, HBD 3, PSA 128.57, QED 0.21
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(NCCCCN(C)C)ncn3)c2)c1
InChIKey: BDUYLUFNRITWFA-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel-fused InsR expressed in mouse BAF3 cells
Measurement: IC50 = 2628 nM (pChEMBL 5.579999923706055)
Descriptors: MW 548.7, ALogP 6.18, HBA 8, HBD 3, PSA 100, QED 0.17
Compound (SMILES): CCN(CC)CCCCNc1cc(-n2c(Nc3cc(C(=O)Nc4cccc(C)c4)ccc3C)nc3ccccc32)ncn1
InChIKey: MFMWEMNCORMIPH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR expressed in mouse BAF3 cells
Measurement: IC50 = 1364 nM (pChEMBL 5.869999885559082)
Descriptors: MW 576.75, ALogP 6.96, HBA 8, HBD 3, PSA 100, QED 0.13
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(NCCN4CCN(C)CC4)ncn3)c2)c1
InChIKey: BLOGCIUNNJYXBR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR expressed in mouse BAF3 cells
Measurement: IC50 = 2094 nM (pChEMBL 5.679999828338623)
Descriptors: MW 575.72, ALogP 5.09, HBA 9, HBD 3, PSA 103.24, QED 0.22
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(NCCCN4CCN(C)CC4)ncn3)c2)c1
InChIKey: QXIYOGPRUCDNIQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR expressed in mouse BAF3 cells
Measurement: IC50 = 1113 nM (pChEMBL 5.949999809265137)
Descriptors: MW 589.75, ALogP 5.48, HBA 9, HBD 3, PSA 103.24, QED 0.18
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCCN(C)C)ncn1
InChIKey: RCFMYOVNMVCRHQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR expressed in mouse BAF3 cells
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 602.67, ALogP 6.89, HBA 8, HBD 3, PSA 100, QED 0.14
Compound (SMILES): CCN(CC)CCCCNc1cc(-n2c(Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1
InChIKey: NITOVUIHLVISSN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR expressed in mouse BAF3 cells
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 630.72, ALogP 7.67, HBA 8, HBD 3, PSA 100, QED 0.11
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCN2CCN(C)CC2)ncn1
InChIKey: VKGKEHUDLZDBMP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Tel-fused SRC expressed in mouse BAF3 cells
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 629.69, ALogP 5.8, HBA 9, HBD 3, PSA 103.24, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCN2CCN(C)CC2)ncn1
InChIKey: YGTYIGUWQYTZMS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR expressed in mouse BAF3 cells
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 643.72, ALogP 6.19, HBA 9, HBD 3, PSA 103.24, QED 0.16
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCC#N)ncn1
InChIKey: YXYHBHJWEGGSMU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR expressed in mouse BAF3 cells
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 556.55, ALogP 6.46, HBA 8, HBD 3, PSA 120.55, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1ncnc(N)c1C
InChIKey: QQWZHMYUROBWLF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR expressed in mouse BAF3 cells
Measurement: IC50 = 8181 nM (pChEMBL 5.090000152587891)
Descriptors: MW 517.52, ALogP 6.03, HBA 7, HBD 3, PSA 110.75, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1ncnc(NCCCN2CCN(C)CC2)n1
InChIKey: BCNXUFFSRWFFQA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel-fused KDR expressed in mouse BAF3 cells
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 644.71, ALogP 5.58, HBA 10, HBD 3, PSA 116.13, QED 0.17
Compound (SMILES): Cc1cccc(C)c1CNc1nccc2c(C)c(C)[nH]c12
InChIKey: YIIXUMVWJVOYNW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.39, ALogP 4.41, HBA 2, HBD 2, PSA 40.71, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: FSKFPVLPFLJRQB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cl
InChIKey: GTTBEUCJPZQMDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human His6-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): Cc1cccc(C)c1CNc1nc(-n2ccccc2=O)cc2c(C)c(C)[nH]c12
InChIKey: FGLOYVLTOMTFMB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 372.47, ALogP 4.56, HBA 4, HBD 2, PSA 62.71, QED 0.55
Compound (SMILES): Cc1cccc(C)c1CNc1nc(-c2ccccc2)cc2c(C)c(C)[nH]c12
InChIKey: ZTYNKXLNXRQPMB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 355.49, ALogP 6.08, HBA 2, HBD 2, PSA 40.71, QED 0.47
Compound (SMILES): Cc1cccc(C)c1CNc1nc(N2CCCC2=O)cc2c(C)c(C)[nH]c12
InChIKey: SZPJAZAOTADHKI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 362.48, ALogP 4.54, HBA 3, HBD 2, PSA 61.02, QED 0.72
Compound (SMILES): Cc1cccc(C)c1CNc1nc(N2CCOCC2=O)cc2c(C)c(C)[nH]c12
InChIKey: UMIBNFDCUFYJCB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 378.48, ALogP 3.77, HBA 4, HBD 2, PSA 70.25, QED 0.72
Compound (SMILES): Cc1cccc(C)c1CNc1nc(-c2cccc(=O)[nH]2)cc2c(C)c(C)[nH]c12
InChIKey: QEHHTVFVEDPISA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.47, ALogP 4.76, HBA 3, HBD 3, PSA 73.57, QED 0.48
Compound (SMILES): Cc1cc(C)cc(OCC2CNC(=O)O2)c1
InChIKey: IMWZZHHPURKASS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 10191.3 nM (pChEMBL 4.989999771118164)
Descriptors: MW 221.26, ALogP 1.79, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CCOC(=O)NNc1nncc2ccccc12
InChIKey: WGZDBVOTUVNQFP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 232.24, ALogP 1.7, HBA 5, HBD 2, PSA 76.14, QED 0.79
Compound (SMILES): Cc1cccc(C)c1CNc1nc(N2CCNC2=O)cc2c(C)c(C)[nH]c12
InChIKey: XIHFOOAKDQNZGJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 363.47, ALogP 3.94, HBA 3, HBD 3, PSA 73.05, QED 0.66
Compound (SMILES): Cc1cccc(C)c1CNc1nc(N2CCOCC2=O)cc2c(C)c(C)n(CCO)c12
InChIKey: XXODNTBQCNWAAG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.53, ALogP 3.24, HBA 6, HBD 2, PSA 79.62, QED 0.64
Compound (SMILES): CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C
InChIKey: RBQOQRRFDPXAGN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.37, ALogP 1.07, HBA 7, HBD 0, PSA 78.89, QED 0.72
Compound (SMILES): Clc1cccc(Nc2ncnc3ccc(Br)cc23)c1
InChIKey: LYKXFKUSOXETGV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 334.6, ALogP 4.79, HBA 3, HBD 1, PSA 37.81, QED 0.73