lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)c5nc6ccccc6n5c4n3)cc2)CC1
InChIKey: NERIOWKHAYAGPO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by HTRF assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 571.47, ALogP 5.38, HBA 9, HBD 1, PSA 83.59, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cc(Cl)cc5Cl)c5nc6ccccc6n5c4n3)cc2)CC1
InChIKey: LSUOLDVCRALNRA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 605.92, ALogP 6.04, HBA 9, HBD 1, PSA 83.59, QED 0.26
Compound (SMILES): O=C(CO/N=[N+](\[O-])N1CCCC1)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ZMBLKJNXJLBMMG-SGEDCAFJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE by Ellman's assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 426.52, ALogP 2.94, HBA 6, HBD 2, PSA 104.92, QED 0.28
Compound (SMILES): CN1C(=O)C2C(c3ncccc3N2C)N(C)C1=O
InChIKey: LFUCBZCFKRZWDB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells
Measurement: Ki = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 246.27, ALogP 0.46, HBA 4, HBD 0, PSA 56.75, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)c1
InChIKey: GUKDQMJDSRANAC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 374.4, ALogP 4.73, HBA 5, HBD 3, PSA 102.41, QED 0.48
Compound (SMILES): CN1C(=O)C2Nc3cnccc3C2N(C)C1=O
InChIKey: FLMROXMSJMMNTH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 232.24, ALogP 0.44, HBA 4, HBD 1, PSA 65.54, QED 0.7
Compound (SMILES): COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GRQROVWZGGDYSW-IFJDUOSNSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human TGR5 expressed in CHO cells assessed as increase in cAMP accumulation after 30 mins by TR-FRET assay
Measurement: EC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 406.61, ALogP 4.57, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](F)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QWEZKLSVOAPQTD-BSWAIDMHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in COS1 cells by luciferase assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.57, ALogP 5.46, HBA 2, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RUDATBOHQWOJDD-UZVSRGJWSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by Cheng-Prusoff analysis
Measurement: Ki = 1134 nM (pChEMBL 5.949999809265137)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCc3ccc(Oc4ccccc4)cc3)o2)n1
InChIKey: OBWHVJOVCOXSAT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.42, ALogP 5.04, HBA 6, HBD 1, PSA 102.52, QED 0.4
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(F)c4onc(N)c34)cc2)c1
InChIKey: XNBVSEDVGAYNCG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 394.38, ALogP 5.31, HBA 4, HBD 3, PSA 93.18, QED 0.44
Compound (SMILES): Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCCN4CCCCC4)cc3)nc2n2c3ccccc3nc12
InChIKey: HHFKFLKVLVSVDO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 573.7, ALogP 6.2, HBA 9, HBD 1, PSA 89.58, QED 0.22
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)ccc1OCCCN1CCN(C)CC1
InChIKey: XIAPVNDAOMFCDE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 618.74, ALogP 4.97, HBA 11, HBD 1, PSA 102.05, QED 0.23
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OCCCN1CCN(C)CC1
InChIKey: IOGHGRWQKSUBIK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 648.77, ALogP 4.98, HBA 12, HBD 1, PSA 111.28, QED 0.2
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(C)c4onc(N)c34)cc2)c1
InChIKey: MQVDSHJTABUFES-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 390.42, ALogP 5.48, HBA 4, HBD 3, PSA 93.18, QED 0.43
Compound (SMILES): O=[N+]([O-])OCCCCCCNCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: GWQSPHDARHMRIN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE by Ellman's assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 414.55, ALogP 4.66, HBA 6, HBD 2, PSA 89.32, QED 0.27
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)c1
InChIKey: MIDUFBKQPOWGMC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 358.4, ALogP 5.03, HBA 4, HBD 3, PSA 93.18, QED 0.48
Compound (SMILES): CN1C(=O)C2Nc3cccnc3C2N(C)C1=O
InChIKey: FISGPZSJKWVZJC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells
Measurement: Ki = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 232.24, ALogP 0.44, HBA 4, HBD 1, PSA 65.54, QED 0.7
Compound (SMILES): COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YXZVCZUDUJEPPK-ULCLHEGSSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against VP16 tagged-VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of 1,25-dihydroxyvitamin D3-induced SRC1 coactivator peptide recruitment after 16 hrs by luciferase reporter gene based two hybrid assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 390.61, ALogP 5.6, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XMRPGKVKISIQBV-BJMCWZGWSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of AKR1B10 (unknown origin)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 316.49, ALogP 4.8, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)c12
InChIKey: USYMWIOIMAPLKQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 23440 nM (pChEMBL 4.630000114440918)
Descriptors: MW 412.37, ALogP 5.74, HBA 4, HBD 3, PSA 93.18, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1Cl
InChIKey: DATLJQNYXBSTFB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 392.85, ALogP 5.68, HBA 4, HBD 3, PSA 93.18, QED 0.42
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OCCN1CCOCC1
InChIKey: NBCNLDUNNGODFI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 621.7, ALogP 4.67, HBA 12, HBD 1, PSA 117.27, QED 0.24
Compound (SMILES): O=[N+]([O-])OCCCNCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NJRCJWGDCROWEJ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of BuChE from equine serum
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 372.47, ALogP 3.49, HBA 6, HBD 2, PSA 89.32, QED 0.36
Compound (SMILES): C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YWYQTGBBEZQBGO-BERLURQNSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 320.52, ALogP 4.39, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): CC1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@H]12
InChIKey: VUKZWUYSEFVTRB-OSWZUBHSSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in COS1 cells by luciferase assay
Measurement: EC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 390.61, ALogP 5.75, HBA 2, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CC#N)CC[C@@H]12
InChIKey: NTSPHKOMJMBWOU-NNKXXINSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 404.53, ALogP 3.66, HBA 5, HBD 1, PSA 102.41, QED 0.82
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: KXGVEGMKQFWNSR-LLQZFEROSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: TP_TRANSPORTER: inhibition of Taurocholate uptake in ASBT-expressing COS cells
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): N#Cc1cnc(C(=O)CCc2ccc(Oc3ccccc3)cc2)o1
InChIKey: ITSLQBGAWSNDGU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed COS7 cells
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 318.33, ALogP 4.15, HBA 5, HBD 0, PSA 76.12, QED 0.64
Compound (SMILES): O=C(O)c1cnc(C(=O)CCc2ccc(Oc3ccccc3)cc2)o1
InChIKey: RZKQXHCTXFUAPZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 337.33, ALogP 3.98, HBA 5, HBD 1, PSA 89.63, QED 0.66
Compound (SMILES): O=C(O)c1cnc(C(=O)CCc2ccc(-c3ccccc3)cc2)o1
InChIKey: JWWVJILWRVKQOD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 321.33, ALogP 3.86, HBA 4, HBD 1, PSA 80.4, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)noc12
InChIKey: PUPCRRRSBUYJAD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 453.3, ALogP 5.49, HBA 5, HBD 3, PSA 102.41, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1Cl
InChIKey: BHSOPYVVEZFHDB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCN4CCN(C)CC4)c(F)c3)nc2n2c3ccccc3nc12
InChIKey: ATAXRSLEVBMIFF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 592.68, ALogP 4.71, HBA 10, HBD 1, PSA 92.82, QED 0.29
Compound (SMILES): O=[N+]([O-])OCCNCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: IFIQVKGESREEDD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE by Ellman's assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 358.44, ALogP 3.1, HBA 6, HBD 2, PSA 89.32, QED 0.39
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccccc4OC(F)(F)F)cc3)c12
InChIKey: HANPZZPJLVHAHR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 428.37, ALogP 5.62, HBA 5, HBD 3, PSA 102.41, QED 0.39
Compound (SMILES): Fc1cccc(Cl)c1-c1nc2c3ccccc3c3ccccc3c2[nH]1
InChIKey: WVNNQKBSDUJVPA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.79, ALogP 6.33, HBA 1, HBD 1, PSA 28.68, QED 0.35
Compound (SMILES): O=c1[nH]cnc2c(CN3C(CO)CC3CO)c[nH]c12
InChIKey: ZZDOJITUEXBERC-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of bovine PNP
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 264.29, ALogP -0.82, HBA 5, HBD 4, PSA 105.24, QED 0.58
Compound (SMILES): O=C(CCc1ccc(Oc2ccccc2)cc1)c1ncc(C(F)(F)F)o1
InChIKey: OJLANTBOTIWRTA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed COS7 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 361.32, ALogP 5.3, HBA 4, HBD 0, PSA 52.33, QED 0.56
Compound (SMILES): O=C(CCc1ccc(Oc2ccccc2)cc1)c1ncco1
InChIKey: LLQSCQSWBWHWLL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 293.32, ALogP 4.28, HBA 4, HBD 0, PSA 52.33, QED 0.64
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)c1ncco1
InChIKey: RKXYRLSZCAAEPX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 277.32, ALogP 4.16, HBA 3, HBD 0, PSA 43.1, QED 0.66
Compound (SMILES): Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCCN(C)C)cc3)nc2n2c3ccccc3nc12
InChIKey: BKTRPBNJGGQIDR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by HTRF assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 533.64, ALogP 5.27, HBA 9, HBD 1, PSA 89.58, QED 0.27
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)ccc1OCCN1CCN(C)CC1
InChIKey: UOOYLPNPSPMGPL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by HTRF assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 604.72, ALogP 4.58, HBA 11, HBD 1, PSA 102.05, QED 0.27
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OCCN1CCN(C)CC1
InChIKey: SEBJMEOEEFXHFF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by HTRF assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 634.74, ALogP 4.59, HBA 12, HBD 1, PSA 111.28, QED 0.24
Compound (SMILES): O=[N+]([O-])OCCCCCCNCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: KDYGCIXCFTVKNZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE by Ellman's assay
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 400.52, ALogP 4.27, HBA 6, HBD 2, PSA 89.32, QED 0.3
Compound (SMILES): O=c1[nH]ccc2c3[nH]c(-c4ccccc4Cl)nc3c3ccc(F)cc3c12
InChIKey: JYYPZVBYHBGFJH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 363.78, ALogP 5.02, HBA 2, HBD 2, PSA 61.54, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JREONYNGJLEEDW-HRNQFXIGSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in COS1 cells by luciferase assay
Measurement: EC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 481.74, ALogP 5.7, HBA 3, HBD 2, PSA 83.47, QED 0.46
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SMEROWZSTRWXGI-WFVDQZAMSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant human intestinal N-terminal 6-His-tagged AKR1B10 expressed in Escherichia coli BL21 (DE3) pLysS cells using pyridine-3-aldehyde as substrate by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 376.58, ALogP 5.51, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cccc(-c3nnn[nH]3)n2)o1
InChIKey: DJSDSCYFHLFABO-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.46, ALogP 4.29, HBA 7, HBD 1, PSA 110.45, QED 0.31
Compound (SMILES): Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCN(C)C)cc3)nc2n2c3ccccc3nc12
InChIKey: MRZJQHJHMLBKTE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by HTRF assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 519.61, ALogP 4.88, HBA 9, HBD 1, PSA 89.58, QED 0.32
Compound (SMILES): O=[N+]([O-])OCCCNCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ZXUFVYAMHXGBOE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE by Ellman's assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 358.44, ALogP 3.1, HBA 6, HBD 2, PSA 89.32, QED 0.39
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4cc(F)cc(F)c4)cc3)c12
InChIKey: ZTLCFWVRTDYRQG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 380.35, ALogP 5, HBA 4, HBD 3, PSA 93.18, QED 0.47
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)ccc1N1CCN(C)CC1
InChIKey: WZMNAAQWSDHSHF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 560.66, ALogP 4.7, HBA 10, HBD 1, PSA 92.82, QED 0.32
Compound (SMILES): Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: JMGXJHWTVBGOKG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 580.09, ALogP 7.09, HBA 8, HBD 1, PSA 89.47, QED 0.15
Compound (SMILES): O=[N+]([O-])OCCNCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: YECKWNRTEHRPOA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE by Ellman's assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 344.42, ALogP 2.71, HBA 6, HBD 2, PSA 89.32, QED 0.41
Compound (SMILES): O=C(CCO[N+](=O)[O-])NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: FZBSIZBRWNKKOD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE by Ellman's assay
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 386.45, ALogP 3.02, HBA 6, HBD 2, PSA 106.39, QED 0.37
Compound (SMILES): O=c1[nH]ccc2c3[nH]c(-c4c(F)cccc4Cl)nc3c3ccc(F)cc3c12
InChIKey: CMQVWDQTOHJZLK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 381.77, ALogP 5.16, HBA 2, HBD 2, PSA 61.54, QED 0.39
Compound (SMILES): Nc1nsc2cccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: UKUBGLJCBLBBTL-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 428.44, ALogP 6.21, HBA 4, HBD 3, PSA 80.04, QED 0.36
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: SCTZUZTYRMOMKT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51787
Assay: Inhibition of voltage-gated K channel 7.1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 323.34, ALogP 3.78, HBA 1, HBD 1, PSA 43.09, QED 0.73
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1
InChIKey: FCQRLHQHKFKTQE-HCTDMSSWSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VP16 tagged-VDR-LBD (unknown origin) expressed in HEK293T cells assessed as SRC1 coactivator peptide recruitment after 16 hrs by luciferase reporter gene based two hybrid assay
Measurement: EC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 418.62, ALogP 6.08, HBA 3, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccc(CN5CCSCC5)cc4)cc3)o2)n1
InChIKey: VZFLZSAOYVIKAK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH at pH 9
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 513.62, ALogP 5.47, HBA 7, HBD 1, PSA 96.53, QED 0.29
Compound (SMILES): Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n2c3ccccc3nc12
InChIKey: BHJJWVDKNXABFS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 530.64, ALogP 4.69, HBA 9, HBD 1, PSA 83.59, QED 0.35
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OC
InChIKey: OSSISQQUQBLCRH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 522.57, ALogP 4.97, HBA 10, HBD 1, PSA 104.8, QED 0.33
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c12
InChIKey: HBQCSNGUYNULNE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 396.81, ALogP 5.51, HBA 4, HBD 3, PSA 93.18, QED 0.43
Compound (SMILES): O=C(CO[N+](=O)[O-])NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: XABKLWBYRPEVGJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE by Ellman's assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 372.43, ALogP 2.63, HBA 6, HBD 2, PSA 106.39, QED 0.4
Compound (SMILES): CCCCN1CCc2cc(OC)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: GQIZBYSOZMBSBW-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]neomonapride from dopamine D2 receptor in rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 4.32, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: PGKMOUOGPCFQTK-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]neomonapride from dopamine D2 receptor in rat striatum
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 309.41, ALogP 3.93, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4snc(N)c34)cc2)c1
InChIKey: WVHLQWNTAHENFP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.46, ALogP 5.64, HBA 4, HBD 3, PSA 80.04, QED 0.42
Compound (SMILES): CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIKey: NTHMDFGHOCNNOE-ZJUUUORDSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: A0A0H2UPP7
Assay: Inhibition of Streptococcus pneumoniae MTAN
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 293.4, ALogP 0.7, HBA 6, HBD 3, PSA 91.06, QED 0.77
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: QBINMYSOQKXQQY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 412.37, ALogP 5.74, HBA 4, HBD 3, PSA 93.18, QED 0.4
Compound (SMILES): ClC(Cn1ncc2c(NCc3ccccc3)ncnc21)c1ccccc1
InChIKey: SEFWYTXTKMMUEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin)
Measurement: Ki = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 363.85, ALogP 4.42, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)c1
InChIKey: XOOCFOXUQTWFFJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 376.39, ALogP 5.17, HBA 4, HBD 3, PSA 93.18, QED 0.46
Compound (SMILES): C[C@H](CCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XTAHWZGDBTVOMU-CBHFXPLJSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in COS1 cells by luciferase assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.66, ALogP 4.28, HBA 4, HBD 3, PSA 94.83, QED 0.55
Compound (SMILES): Fc1ccc(C(Cl)Cn2ncc3c(NCc4cccc(F)c4)ncnc32)cc1
InChIKey: VSJMCLJTKQOXFV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to recombinant human c-Src using KVEKIGEGTYGVVYK as substrate
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 399.83, ALogP 4.7, HBA 5, HBD 1, PSA 55.63, QED 0.48
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AXDXVEYHEODSPN-HVATVPOCSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in membrane vesicles from MRP4-expressing HEK-293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 456.65, ALogP 5.33, HBA 4, HBD 2, PSA 100.9, QED 0.52
Compound (SMILES): CCC[C@H]1C[C@@H]2CCCC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@H]12
InChIKey: JYYLZWZALJWCBH-HRNQFXIGSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in COS1 cells by luciferase assay
Measurement: EC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 402.66, ALogP 7.56, HBA 1, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RPKLZQLYODPWTM-LVVAJZGHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 360.58, ALogP 6.54, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): Oc1ccc2[nH]ccc2c1
InChIKey: LMIQERWZRIFWNZ-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Binding affinity to RAD51 (unknown origin) by isothermal calorimetry
Measurement: Kd = 2100000 nM (pChEMBL 2.680000066757202)
Descriptors: MW 133.15, ALogP 1.87, HBA 1, HBD 2, PSA 36.02, QED 0.57
Compound (SMILES): OCc1sc(Nc2ccc(F)c(C(F)(F)F)c2)nc1-c1ccncc1
InChIKey: JBSVHWCIKVSTTH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in rat GH4-C1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 369.34, ALogP 4.6, HBA 5, HBD 2, PSA 58.04, QED 0.66
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)c12
InChIKey: YCGPRRDWIJIAAM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 430.36, ALogP 5.88, HBA 4, HBD 3, PSA 93.18, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1F
InChIKey: ZLIFFWATVLSAPF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 376.39, ALogP 5.17, HBA 4, HBD 3, PSA 93.18, QED 0.46
Compound (SMILES): COc1cc(Nc2ncnc(-n3c(Nc4c(C)cccc4C)nc4ccccc43)n2)cc(OC)c1OC
InChIKey: XLLRJKPTDUSPNM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 497.56, ALogP 5.34, HBA 10, HBD 2, PSA 108.24, QED 0.29
Compound (SMILES): COc1cc2c3c(c1)-c1c(O)cccc1C[C@H]3N(C)CC2
InChIKey: UGNGRDRWDHJJJI-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]neomonapride from dopamine D2 receptor in rat striatum
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 281.36, ALogP 3.15, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCN1CCc2cc(OC)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: OQCBYARNXRSEMX-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]neomonapride from dopamine D2 receptor in rat striatum
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 295.38, ALogP 3.54, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)/C=C/c4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: PYKWUFWGJLDSGF-KPKJPENVSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 423.39, ALogP 5.75, HBA 4, HBD 2, PSA 81.15, QED 0.41
Compound (SMILES): NC(=O)Nc1ccc(-c2cccc3onc(N)c23)cc1
InChIKey: QKEZZTSUDGCSDM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 4443 nM (pChEMBL 5.349999904632568)
Descriptors: MW 268.28, ALogP 2.57, HBA 4, HBD 3, PSA 107.17, QED 0.66
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)c4ccccc4)cc3)c12
InChIKey: VLNXUZCOGPVFFS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 329.36, ALogP 4.33, HBA 4, HBD 2, PSA 81.15, QED 0.59
Compound (SMILES): CSCC1CN(Cc2c[nH]c3c(N)ncnc23)C1
InChIKey: YTSGCQRBVYKQCC-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli MTAN
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 263.37, ALogP 1.33, HBA 5, HBD 2, PSA 70.83, QED 0.87
Compound (SMILES): CSCC1(CO)CN(Cc2c[nH]c3c(N)ncnc23)C1
InChIKey: YYIVMSWPFALBOP-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli MTAN
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 293.4, ALogP 0.7, HBA 6, HBD 3, PSA 91.06, QED 0.75
Compound (SMILES): C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NGALQDLKWWSXMK-CBHFXPLJSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in COS1 cells by luciferase assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 378.6, ALogP 4.39, HBA 3, HBD 3, PSA 60.69, QED 0.68
Compound (SMILES): CC[C@H]1C[C@@H]2CCCC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@H]12
InChIKey: JIEXXNYQIHBGDL-NQGRPBMFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in COS1 cells by luciferase assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.64, ALogP 7.17, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1cccc3ccccc13)N2
InChIKey: SIZWDJIHABLBSP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation at human alpha7 nACHR expressed in Xenopus oocyte assessed as potentiation of 200 uM ACh-induced current at holding potential of -80 mV by electrophysiology
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 376.48, ALogP 4.31, HBA 3, HBD 2, PSA 72.19, QED 0.65
Compound (SMILES): COc1cc(Nc2ncnc(-n3c(Nc4ccccc4)nc4ccccc43)n2)cc(OC)c1OC
InChIKey: OYDJAYPDIUTXRU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by HTRF assay
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 469.51, ALogP 4.72, HBA 10, HBD 2, PSA 108.24, QED 0.33
Compound (SMILES): O=C(CCO[N+](=O)[O-])NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: WULXLMMPBPDQLA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE by Ellman's assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 372.43, ALogP 2.63, HBA 6, HBD 2, PSA 106.39, QED 0.4
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccccc4F)cc3)c12
InChIKey: TZOUNCJSFSDDCR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 362.36, ALogP 4.86, HBA 4, HBD 3, PSA 93.18, QED 0.49
Compound (SMILES): O=c1[nH]cnc2c(CN3C[C@H](CO)[C@@H](O)C3)c[nH]c12
InChIKey: AFNHHLILYQEHKK-BDAKNGLRSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Binding affinity towards Human Purine Nucleoside Phosphorylase was reported
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 264.29, ALogP -0.96, HBA 5, HBD 4, PSA 105.24, QED 0.57
Compound (SMILES): Nc1ccc(-c2cccc3onc(N)c23)cc1
InChIKey: RBVHBTLBKSWXCF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 225.25, ALogP 2.66, HBA 4, HBD 2, PSA 78.07, QED 0.62
Compound (SMILES): O=C(CO[N+](=O)[O-])NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: FWBFWRIDEUVUDF-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of BuChE from equine serum
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 358.4, ALogP 2.24, HBA 6, HBD 2, PSA 106.39, QED 0.43
Compound (SMILES): O=c1[nH]cnc2c(CN3CCC3CO)c[nH]c12
InChIKey: QFAPYNGTGQGBFQ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of bovine PNP
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 234.26, ALogP -0.18, HBA 4, HBD 3, PSA 85.01, QED 0.69
Compound (SMILES): O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: DCYGAPKNVCQNOE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Inverse agonist activity at human Nur77 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.35, ALogP 4.11, HBA 1, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GHCZAUBVMUEKKP-XROMFQGDSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 449.63, ALogP 3.59, HBA 4, HBD 4, PSA 106.86, QED 0.5
Compound (SMILES): O=C(CCc1ccc(COc2ccccc2)cc1)c1ncc(-c2cccc(-c3nnn[nH]3)n2)o1
InChIKey: GHJDYBSUAPPIGA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 452.47, ALogP 4.31, HBA 8, HBD 1, PSA 119.68, QED 0.33
Compound (SMILES): O/N=C/c1ccc(-c2ccc(O)cc2)c(Cl)c1O
InChIKey: UPNYTTDLLBLJGJ-VIZOYTHASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from purified full length human ERalpha receptor
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 263.68, ALogP 3.23, HBA 4, HBD 3, PSA 73.05, QED 0.44
Compound (SMILES): N#Cc1c(-c2ccc(O)cc2)ccc(/C=N/O)c1O
InChIKey: WMXJVMZHYLVNJK-LZYBPNLTSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 254.25, ALogP 2.44, HBA 5, HBD 3, PSA 96.84, QED 0.44
Compound (SMILES): Cc1c(-c2ccc(O)cc2)ccc(/C=N/O)c1O
InChIKey: LOEOTKPIKIUVAL-OVCLIPMQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 243.26, ALogP 2.88, HBA 4, HBD 3, PSA 73.05, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NDNHQHDGXMCKAU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE by Ellman's assay
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 353.51, ALogP 4.47, HBA 3, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: DHSKSBMVWDEGIA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 430.36, ALogP 5.88, HBA 4, HBD 3, PSA 93.18, QED 0.35
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)c1
InChIKey: DLPARMNJOHFOLU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 372.43, ALogP 5.34, HBA 4, HBD 3, PSA 93.18, QED 0.45
Compound (SMILES): O=c1[nH]cnc2c(CN3[C@@H](CO)C[C@@H]3CO)c[nH]c12
InChIKey: ZZDOJITUEXBERC-RKDXNWHRSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of bovine PNP
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 264.29, ALogP -0.82, HBA 5, HBD 4, PSA 105.24, QED 0.58
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XBSQTYHEGZTYJE-OETIFKLTSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 433.63, ALogP 4.62, HBA 3, HBD 3, PSA 86.63, QED 0.57
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCc3ccc(COc4ccccc4)cc3)o2)n1
InChIKey: WEPRXBHWRJTPCH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.44, ALogP 4.83, HBA 6, HBD 1, PSA 102.52, QED 0.38
Compound (SMILES): CC(C)(CO[N+](=O)[O-])C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: VVIZOXPPUTVPJG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE by Ellman's assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 414.51, ALogP 3.66, HBA 6, HBD 2, PSA 106.39, QED 0.35
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3)c12
InChIKey: WTKBNSXDRANLNB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 428.37, ALogP 5.62, HBA 5, HBD 3, PSA 102.41, QED 0.39
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: SFNDRKNZETUTKF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 344.37, ALogP 4.72, HBA 4, HBD 3, PSA 93.18, QED 0.5
Compound (SMILES): N#Cc1cccc(C#N)c1-c1nc2c3ccc(Cl)cc3c3ccccc3c2[nH]1
InChIKey: BVFLHOOKHPFDCT-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TX synthase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 378.82, ALogP 5.93, HBA 3, HBD 1, PSA 76.26, QED 0.37
Compound (SMILES): O=c1[nH]cnc2c(CN3CC(CO)C3)c[nH]c12
InChIKey: FADVRXOASKIWLY-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of bovine PNP
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 234.26, ALogP -0.32, HBA 4, HBD 3, PSA 85.01, QED 0.68
Compound (SMILES): O=C1CC(c2ccccc2)c2c(ccc3cc(Br)ccc23)O1
InChIKey: MJBSTCRRPXSAHA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.21, ALogP 5.04, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 465.63, ALogP 2.56, HBA 5, HBD 5, PSA 127.09, QED 0.41
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)c1ncc(-c2cccc(-c3nnn[nH]3)n2)o1
InChIKey: XLRBLRVHHMWTKC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 422.45, ALogP 4.4, HBA 7, HBD 1, PSA 110.45, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)noc12
InChIKey: PATGADWTCHRVOQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 442.4, ALogP 5.75, HBA 5, HBD 3, PSA 102.41, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)c2c(N)noc12
InChIKey: UQHQUPSFNPQLNI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1
InChIKey: XEEJFCRYWIMJSK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 374.4, ALogP 4.73, HBA 5, HBD 3, PSA 102.41, QED 0.48
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c12
InChIKey: SXSIVJXOXSHKPK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 362.36, ALogP 4.86, HBA 4, HBD 3, PSA 93.18, QED 0.49
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)c12
InChIKey: TVECXYJHKWEHKM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 412.37, ALogP 5.74, HBA 4, HBD 3, PSA 93.18, QED 0.4
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JVMCMMXFADJQKU-MMSVWBHPSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 376.58, ALogP 5.51, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GHCZAUBVMUEKKP-GYPHWSFCSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 449.63, ALogP 3.59, HBA 4, HBD 4, PSA 106.86, QED 0.5