lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccccc1Cl)c1nc2ccccc2s1
InChIKey: OTINZCJGHCVMMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at N-terminal Flag epitope tagged CB2 (unknown origin) expressed in HTLA cells assessed as increase of beta-arrestin recruitment by Tango assay
Measurement: EC50 = 3311 nM (pChEMBL 5.480000019073486)
Descriptors: MW 302.79, ALogP 3.88, HBA 3, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): CCS(=O)(=O)NCCCCCOc1ccc2c(c1)OCO2
InChIKey: ONRJYWWXMOJKDY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.39, ALogP 1.9, HBA 5, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): O=C(/C=C/C=C/c1ccc2ccccc2c1)NCCO
InChIKey: QYOBROHKSSZKAX-LZSLGQGWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 267.33, ALogP 2.52, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): O=C(/C=C/C=C/c1ccc2ccccc2c1)NC1CC1
InChIKey: CPYNBZXFIWYXIZ-LZSLGQGWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 263.34, ALogP 3.69, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): CCOC(=O)CNC(=O)/C=C/C=C/c1ccc2ccccc2c1
InChIKey: SFRFNXGRGVFFSN-ASVGJQBISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 3.09, HBA 3, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)-c1ccccc1C2)NCCO
InChIKey: MFPHRBJAQJRIQG-LZSLGQGWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.38, ALogP 2.94, HBA 2, HBD 2, PSA 49.33, QED 0.56
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)-c1ccccc1C2)NC1CC1
InChIKey: CJSBTRINGAHLPW-LZSLGQGWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 4.11, HBA 1, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): CCOC(=O)CNC(=O)/C=C/C=C/c1ccc2c(c1)-c1ccccc1C2
InChIKey: SRXYYDRIIAFRLZ-ASVGJQBISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.41, ALogP 3.51, HBA 3, HBD 1, PSA 55.4, QED 0.42
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)OCCO2)NC1CC1
InChIKey: NUBZLTKBXBEFPN-ZPUQHVIOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.32, ALogP 2.31, HBA 3, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): CCOC(=O)CNC(=O)/C=C/C=C/c1ccc2c(c1)OCCO2
InChIKey: NDBQYKYBJSDAAH-GGWOSOGESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 = 9690 nM (pChEMBL 5.010000228881836)
Descriptors: MW 317.34, ALogP 1.71, HBA 5, HBD 1, PSA 73.86, QED 0.49
Compound (SMILES): O=C(CCCCCOc1ccc2ccccc2c1)NCCO
InChIKey: OTOQTMSQNZLZDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 2.89, HBA 3, HBD 2, PSA 58.56, QED 0.7
Compound (SMILES): O=C(CCCCCOc1ccc2ccccc2c1)NC1CC1
InChIKey: HGEWULDSRVJHHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 4.06, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): CCOC(=O)CNC(=O)CCCCCOc1ccc2ccccc2c1
InChIKey: VYIRAARDMYDORA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.42, ALogP 3.46, HBA 4, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): O=C(CCCCCOc1cccc2ccccc12)NCCO
InChIKey: BKXSBAGLWSKFLM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 2.89, HBA 3, HBD 2, PSA 58.56, QED 0.7
Compound (SMILES): O=C(CCCCCOc1cccc2ccccc12)NC1CC1
InChIKey: SGGSZTHEFQRUQY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 4.06, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): CCOC(=O)CNC(=O)CCCCCOc1cccc2ccccc12
InChIKey: FLKUUIABSQJJHM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.42, ALogP 3.46, HBA 4, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): CCS(=O)(=O)NCCCCCOc1ccc2ccccc2c1
InChIKey: ISCNSICLXHENIG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.44, ALogP 3.33, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): CCNC(=O)NCCCCCOc1ccc2ccccc2c1
InChIKey: FDWNYBZVBFOYJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 3.71, HBA 2, HBD 2, PSA 50.36, QED 0.73
Compound (SMILES): CCS(=O)(=O)NCCCCCOc1cccc2ccccc12
InChIKey: JIHCQCFTFIQJAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.44, ALogP 3.33, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): CCNC(=O)NCCCCCOc1cccc2ccccc12
InChIKey: WMSFTUDINNLMBX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 3.71, HBA 2, HBD 2, PSA 50.36, QED 0.73
Compound (SMILES): NC(=O)NCCCCCOc1cccc2ccccc12
InChIKey: XIJWUJXUEHLSSA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 3.06, HBA 2, HBD 2, PSA 64.35, QED 0.76
Compound (SMILES): CCS(=O)(=O)NCCCCCSc1ccc2ccccc2c1
InChIKey: OPANEYQXRVAEPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.51, ALogP 4.04, HBA 3, HBD 1, PSA 46.17, QED 0.55
Compound (SMILES): CCNC(=O)NCCCCCSc1ccc2ccccc2c1
InChIKey: OHLHCTKUOCPKJM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 316.47, ALogP 4.42, HBA 2, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): CCNC(=O)NCCCCCOc1ccc2c(c1)OCO2
InChIKey: CJYUVSWHDWDMGC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.35, ALogP 2.28, HBA 4, HBD 2, PSA 68.82, QED 0.72
Compound (SMILES): NC(=O)NCCCCCOc1ccc2c(c1)OCO2
InChIKey: RPDYYKRMKKEWQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 1.63, HBA 4, HBD 2, PSA 82.81, QED 0.73
Compound (SMILES): COc1ccc(-c2cncc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)n2)cc1
InChIKey: LTTAHJWMYYUXHI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 459.51, ALogP 5.87, HBA 7, HBD 2, PSA 111.4, QED 0.37
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cncc(-c4ccsc4)n3)c2)no1
InChIKey: SOLRFWOVULTERW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 435.51, ALogP 5.93, HBA 7, HBD 2, PSA 102.17, QED 0.4
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cncc(-c4ccc(S(C)(=O)=O)cc4)n3)c2)no1
InChIKey: MAGVRNDWTTZRHB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 507.57, ALogP 5.27, HBA 8, HBD 2, PSA 136.31, QED 0.36
Compound (SMILES): Cn1cc(-c2cncc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)n2)cn1
InChIKey: DJYWRQSMWCFDQX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 433.47, ALogP 4.6, HBA 8, HBD 2, PSA 119.99, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cncc(-c4ccc(F)cc4)n3)c2)no1
InChIKey: SRQQRYTWWRXHKL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 447.47, ALogP 6, HBA 6, HBD 2, PSA 102.17, QED 0.39
Compound (SMILES): Cn1cc(-c2cncc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)no4)cc3)n2)cn1
InChIKey: OSDSLNBKGDENNX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EphB2 (unknown origin) using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 417.47, ALogP 4.47, HBA 7, HBD 2, PSA 110.76, QED 0.51
Compound (SMILES): Cn1cc(-c2cncc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4C)cc3)n2)cn1
InChIKey: NIFOBCJOHDKDIO-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EphB2 (unknown origin) using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 430.52, ALogP 4.22, HBA 7, HBD 2, PSA 102.55, QED 0.5
Compound (SMILES): O=C(c1ccccc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: UIBDEIGYCMBVOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) expressed in cryopreserved human MCF10A cells assessed as reduction in enzyme phosphorylation at Ser144 residue
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 405.89, ALogP 4.24, HBA 5, HBD 2, PSA 75.6, QED 0.5
Compound (SMILES): Cc1nc(Nc2ncc(-c3ccc(NC(=O)Nc4ccccc4)cc3)s2)cc(N2CCN(C)CC2)n1
InChIKey: ADLODFKELCDENP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal 6x-His-tagged c-KIT (547 to 935 residues)/(694 to 753 residues deletion) expressed in baculovirus infected Sf9 insect cells assessed as decrease in poly (Glu,Tyr) 4:1 phosphorylation measured after 150 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 500.63, ALogP 5.05, HBA 8, HBD 3, PSA 98.31, QED 0.34
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(CC)CC5)nc(C)n4)s3)cc2)no1
InChIKey: DXJBIXWCJZKEHQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) phosphorylation expressed in HEK293T cells preincubated for 1 hr followed by FLT3 ligand addition for 5 mins by Western blot analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 533.66, ALogP 4.99, HBA 10, HBD 3, PSA 124.34, QED 0.29
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCC(N)C5)nc(C)n4)s3)cc2)no1
InChIKey: DUHSHOMFAWSMPC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal 6x-His-tagged c-KIT (547 to 935 residues)/(694 to 753 residues deletion) expressed in baculovirus infected Sf9 insect cells assessed as decrease in poly (Glu,Tyr) 4:1 phosphorylation measured after 150 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 505.61, ALogP 4.38, HBA 10, HBD 4, PSA 147.12, QED 0.29
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4ccc(NS(=O)(=O)c5ccccc5)cc4)s3)nc(C)n2)CC1
InChIKey: ZFPXSZDEOYAFBZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST-tagged FLT3 kinase domain (Y567 to S993) (unknown origin) expressed in baculovirus infected insect Sf9 cells using Her2 peptide as substrate after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 535.7, ALogP 4.59, HBA 9, HBD 2, PSA 103.35, QED 0.34
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-BNVDZZMOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length HDAC6 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 28.11 nM (pChEMBL 7.550000190734863)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O
InChIKey: CPERKRDUKGURNJ-BNVDZZMOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length HDAC6 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 495.7, ALogP 1.92, HBA 8, HBD 4, PSA 112.55, QED 0.38
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: USYOVMNNRIHXJQ-BEIBECRVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length HDAC6 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 48.55 nM (pChEMBL 7.309999942779541)
Descriptors: MW 490.65, ALogP 2.28, HBA 8, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccnc(c2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: YSQNJKVHVWRCPW-FXHDEUNJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length HDAC6 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 35.16 nM (pChEMBL 7.449999809265137)
Descriptors: MW 490.65, ALogP 2.28, HBA 8, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccnc(c2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O
InChIKey: KTHSULHRWFVWHD-GZGVDZSUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length HDAC6 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 2849 nM (pChEMBL 5.539999961853027)
Descriptors: MW 489.67, ALogP 1.86, HBA 7, HBD 4, PSA 112.55, QED 0.38
Compound (SMILES): CCCC[C@H]1CN([C@@H](Cc2ccc(O)cc2)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@H]2Cc2ccc3ccccc3c2)C(=O)C(=O)N1CCC12CC3CC(CC(C3)C1)C2
InChIKey: DFINJLCZWBDBQX-KDNYSNCWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-KLPGL-Dnp-AR as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 802.07, ALogP 6.33, HBA 6, HBD 2, PSA 113.5, QED 0.17
Compound (SMILES): O=C1NC[C@@H](Cc2ccc(O)cc2)N(C[C@@H]2CCCN2C[C@@H](Cc2ccc3ccccc3c2)N2C[C@H](Cc3ccc(O)cc3)N(CCC34CC5CC(CC(C5)C3)C4)C(=O)C2=O)C1=O
InChIKey: SWCOKZUOBSVFCL-NROLRVEYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 852.09, ALogP 6.08, HBA 7, HBD 3, PSA 133.73, QED 0.13
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@@H](CC1CCCCC1)N1C[C@H](Cc2ccccc2)N(CCc2ccccc2)C(=O)C1=O
InChIKey: ZEPWGRQYGKUKNA-KFIZHRIMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-KLPGL-Dnp-AR as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 669.91, ALogP 4.44, HBA 5, HBD 1, PSA 93.27, QED 0.3
Compound (SMILES): O=C1NC[C@@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@@H](CC2CCCCC2)N2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C(=O)C2=O)C1=O
InChIKey: QABDTPJMJYQBCF-KQQMQGIYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-KLPGL-Dnp-AR as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 717.96, ALogP 4.88, HBA 5, HBD 1, PSA 93.27, QED 0.24
Compound (SMILES): C/C=C/c1occ(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(=O)c1OC
InChIKey: WGLRJONCGNNMKL-VOTSOKGWSA-N
Target: DNA polymerase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y253
Assay: Inhibition of C-terminal His6-tagged human DNA polymerase eta (1 to 511 residues) expressed in Escherichia coli using poly(dA)/oligo(dT)18 and [3H]dTTP as template-primer and nucleotide substrate after 60 mins
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 388.37, ALogP 2.72, HBA 8, HBD 0, PSA 101.27, QED 0.53
Compound (SMILES): CCCCc1ccc(-c2cc(C(=O)O)n[nH]2)cc1
InChIKey: HYPIHQITNUATKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 244.29, ALogP 3.12, HBA 2, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C(=O)O)n[nH]2)cc1
InChIKey: YKSQTHUPPONYBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 244.29, ALogP 3.07, HBA 2, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): Cc1cc(C)c(-c2cc(C(=O)O)n[nH]2)cc1C
InChIKey: MXSQCTXNKKEECE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 230.27, ALogP 2.7, HBA 2, HBD 2, PSA 65.98, QED 0.83
Compound (SMILES): Cc1cc(C)c(C)c(-c2cc(C(=O)O)n[nH]2)c1C
InChIKey: FLAPIRAFFQXPIH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 244.29, ALogP 3.01, HBA 2, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): CCc1cc(CC)c(-c2cc(C(=O)O)n[nH]2)c(CC)c1
InChIKey: SVRXGTPVSDATKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.35, ALogP 3.46, HBA 2, HBD 2, PSA 65.98, QED 0.88
Compound (SMILES): CC(C)c1ccc(-c2cc(C(=O)O)n[nH]2)c(C(C)C)c1
InChIKey: HWBWEZJLMPSZJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.35, ALogP 4.02, HBA 2, HBD 2, PSA 65.98, QED 0.88
Compound (SMILES): CC(C)c1cc(C(C)C)c(-c2cc(C(=O)O)n[nH]2)c(C(C)C)c1
InChIKey: CAAJYFBCEVJZTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 314.43, ALogP 5.15, HBA 2, HBD 2, PSA 65.98, QED 0.8
Compound (SMILES): O=C(O)c1cc(-c2ccc3c(c2)CCCC3)[nH]n1
InChIKey: PEPVAEZJYAPIBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 242.28, ALogP 2.65, HBA 2, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccccc3)cc2)[nH]n1
InChIKey: ASSWJYJXKAHOPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.28, ALogP 3.44, HBA 2, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): O=C(O)c1cc(-c2ccc(N3CCCC3)cc2)[nH]n1
InChIKey: BPGYVQHWLGHSQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 257.29, ALogP 2.38, HBA 3, HBD 2, PSA 69.22, QED 0.89
Compound (SMILES): COc1ccc(CNC(=O)c2cc(C3=C[C@@H]4CC[C@H](C3)N(C(C)=O)C4)cnc2NCc2ccc3c(c2)OCO3)cc1Cl
InChIKey: GDOLGSKDRGJCRN-WIOPSUGQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Antagonist activity at rat ghrelin receptor expressed in CHO cells assessed as blocking of human ghrelin-induced response by FLIPR based intracellular Ca2+ mobilization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 589.09, ALogP 5.43, HBA 7, HBD 2, PSA 102.02, QED 0.36
Compound (SMILES): O=c1[nH]c(N2CCN(Cc3ccncc3)CC2)nc2c1CCCC2
InChIKey: NZSKSXWSNJEOQY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 325.42, ALogP 1.37, HBA 5, HBD 1, PSA 65.12, QED 0.92
Compound (SMILES): CN1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
InChIKey: SQCWABLHLAOJBR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 248.33, ALogP 0.4, HBA 4, HBD 1, PSA 52.23, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CNCC1(O)CCCCC1)[C@@H]2C(C)C
InChIKey: HXPCYJSJQYLMEV-OAQYLSRUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 3-cyano-7-ethoxycoumarin as substrate after 15 mins by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.53, ALogP 3.06, HBA 4, HBD 2, PSA 61.8, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CNCC1(O)CCCCC1)[C@H]2C(C)C
InChIKey: HXPCYJSJQYLMEV-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 10 mins by Rb efflux assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.53, ALogP 3.06, HBA 4, HBD 2, PSA 61.8, QED 0.8
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccccc2)CC1
InChIKey: LORZSTVAEYBLQI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 349.44, ALogP 2.74, HBA 4, HBD 3, PSA 87.04, QED 0.66
Compound (SMILES): N#Cc1ccc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)nc1
InChIKey: XFSMWLHLZSVJAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 361.41, ALogP 2.01, HBA 6, HBD 3, PSA 123.72, QED 0.65
Compound (SMILES): N#Cc1cnc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)cn1
InChIKey: SUPNBZLSUPXLAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 362.4, ALogP 1.4, HBA 7, HBD 3, PSA 136.61, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)nn1
InChIKey: WEAYOCOHYLCUOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 362.4, ALogP 1.4, HBA 7, HBD 3, PSA 136.61, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-CABCVRRESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): C[C@H]1CN(c2ccc(C#N)cn2)CC[C@H]1Nc1c(C(N)=O)cnc2[nH]ccc12
InChIKey: CYKGBNVCNYNGDQ-BLLLJJGKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 375.44, ALogP 2.26, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): O=C(O)c1cc(-c2cccc(Br)c2)[nH]n1
InChIKey: OWLGITCDNHDLLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.08, ALogP 2.54, HBA 2, HBD 2, PSA 65.98, QED 0.88
Compound (SMILES): COc1ccccc1-c1cc(C(=O)O)n[nH]1
InChIKey: JGDJDKQYABTXBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 218.21, ALogP 1.78, HBA 3, HBD 2, PSA 75.21, QED 0.82
Compound (SMILES): COc1cc(C)c(-c2cc(C(=O)O)n[nH]2)cc1C
InChIKey: CDERENNACNAYGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 246.27, ALogP 2.4, HBA 3, HBD 2, PSA 75.21, QED 0.87
Compound (SMILES): COc1ccc(CNC(=O)c2cc(C#CC(C)(C)NC(C)=O)cnc2NCc2ccc3c(c2)OCO3)cc1Cl
InChIKey: BGPPRIKWURCTLF-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Antagonist activity at rat ghrelin receptor expressed in CHO cells assessed as blocking of human ghrelin-induced response by FLIPR based intracellular Ca2+ mobilization assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 549.03, ALogP 4.28, HBA 7, HBD 3, PSA 110.81, QED 0.36
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(C#CC(C)(C)O)cnc2NCc2ccc3c(c2)OCO3)cc1C(F)F
InChIKey: RNZLZCFOXVJREL-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Antagonist activity at rat ghrelin receptor expressed in CHO cells assessed as blocking of human ghrelin-induced response by FLIPR based intracellular Ca2+ mobilization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 507.54, ALogP 4.72, HBA 6, HBD 3, PSA 92.71, QED 0.4
Compound (SMILES): N=C(N)c1ccc(NCCCCCCCNc2ccc(C(=N)N)cc2)cc1
InChIKey: CPBAVONBUJGRKD-UHFFFAOYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 transfected in HEK cells using Boc-Gln-Ala-Arg-AMC as substrate after 20 mins by fluorimetric analysis
Measurement: Ki = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 366.51, ALogP 3.73, HBA 4, HBD 6, PSA 123.8, QED 0.19
Compound (SMILES): N=C(N)c1ccc(NCCCCCCCCNc2ccc(C(=N)N)cc2)cc1
InChIKey: LLWHHVKATILVNJ-UHFFFAOYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 transfected in HEK cells using Boc-Gln-Ala-Arg-AMC as substrate after 20 mins by fluorimetric analysis
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 380.54, ALogP 4.12, HBA 4, HBD 6, PSA 123.8, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4[nH]c(=O)n(-c5ccccc5Cl)c4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: UFYWONKSWCXKNY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT-3 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 675.16, ALogP 5.88, HBA 9, HBD 2, PSA 113.95, QED 0.17
Compound (SMILES): C[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.c1ccncc1
InChIKey: BDSXXJFSNJFFJG-NFPPDZCFSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 449.66
Compound (SMILES): CC(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1
InChIKey: NYTCUHJCCYJJIL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 266.34, ALogP 3.66, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1
InChIKey: ZKKFHBDYTOSSFW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 280.37, ALogP 3.84, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CN1CC[C@H](c2cc(Nc3ccnc(N(C)Cc4ccc5[nH]cnc5c4Cl)n3)n[nH]2)C1=O
InChIKey: CYXJGDDHTZEOTA-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human EBC1 cells assessed as inhibition of MEK phosphorylation at S298
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 451.92, ALogP 3.06, HBA 7, HBD 3, PSA 118.72, QED 0.41
Compound (SMILES): CN1CC[C@H](c2cc(Nc3ccnc(N(C)C[C@H]4CC[C@H](N)CC4)n3)n[nH]2)C1=O
InChIKey: ZDSMRCALKWRRFK-RBSFLKMASA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human EBC1 cells assessed as inhibition of MEK phosphorylation at S298
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.52, ALogP 1.84, HBA 7, HBD 3, PSA 116.06, QED 0.68
Compound (SMILES): CCN(C[C@H]1CC[C@H](N)CC1)c1nccc(Nc2cc([C@H]3CCN(C)C3=O)[nH]n2)n1
InChIKey: XQFLBDFFGHEFGF-BZUAXINKSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human EBC1 cells assessed as inhibition of MEK phosphorylation at S298
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.54, ALogP 2.23, HBA 7, HBD 3, PSA 116.06, QED 0.64
Compound (SMILES): Cc1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: XODSGAMMDBEEFN-ZSOGYDGISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 391.39, ALogP 4.13, HBA 4, HBD 1, PSA 66.32, QED 0.85
Compound (SMILES): Nc1nccc2cc(N[C@H]3C(=O)NCc4cccc(c4)NC(=O)CCCc4ccc3cc4)ccc12
InChIKey: LXFPTSIBSQOGTO-AREMUKBSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S2238 as substrate measured for 30 mins
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 465.56, ALogP 4.56, HBA 5, HBD 4, PSA 109.14, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCCC(=O)N2
InChIKey: JODGCVISYXBBJZ-MUUNZHRXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S2238 as substrate measured for 30 mins
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 557.68, ALogP 4.36, HBA 7, HBD 4, PSA 143.28, QED 0.29
Compound (SMILES): CC(C)S(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCCC(=O)N2
InChIKey: WZPQELXAUSQFQX-GDLZYMKVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S2238 as substrate measured for 30 mins
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 571.7, ALogP 4.74, HBA 7, HBD 4, PSA 143.28, QED 0.28
Compound (SMILES): CC(C)(C)S(=O)(=O)c1ccc2cc1CNC(=O)C(Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCCC(=O)N2
InChIKey: ZOWREHOVFWKKPQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S2238 as substrate measured for 30 mins
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 585.73, ALogP 5.13, HBA 7, HBD 4, PSA 143.28, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc(C(=N)N)cc1)c1ccc(cc1)CCCC(=O)N2
InChIKey: HLENBKTVSREWEE-AREMUKBSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S2238 as substrate measured for 30 mins
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 533.65, ALogP 3.51, HBA 6, HBD 5, PSA 154.24, QED 0.25
Compound (SMILES): CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)CCCC(=O)N2
InChIKey: YLOURKKYJRCESD-GDLZYMKVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S2238 as substrate measured for 30 mins
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 571.7, ALogP 4.66, HBA 7, HBD 4, PSA 143.28, QED 0.28
Compound (SMILES): Nc1cc(=O)[nH]c(SCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)n1
InChIKey: UMMNBRLOQFZHFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by by stopped flow CO2 hydration method
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 412.48, ALogP 0.34, HBA 9, HBD 4, PSA 173.92, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)CSc3nc(O)cc(=O)[nH]3)sc2c1
InChIKey: YKYXXBLBTOMPFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by by stopped flow CO2 hydration method
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 413.46, ALogP 0.46, HBA 9, HBD 4, PSA 168.13, QED 0.35
Compound (SMILES): Nc1nc(SCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)nc2[nH]ncc12
InChIKey: GLIQRLMDIMFZCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by by stopped flow CO2 hydration method
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 436.5, ALogP 0.92, HBA 10, HBD 4, PSA 182.63, QED 0.26
Compound (SMILES): Nn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1
InChIKey: XAQRKJSXPMWKRG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by by stopped flow CO2 hydration method
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 475.58, ALogP 1.57, HBA 10, HBD 3, PSA 158.88, QED 0.27
Compound (SMILES): Cc1ccc(OCc2nnc(SCC(=O)Nc3nc4ccc(S(N)(=O)=O)cc4s3)n2N)cc1Cl
InChIKey: GMHUQSIXHTWUOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by by stopped flow CO2 hydration method
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 540.05, ALogP 2.52, HBA 11, HBD 3, PSA 168.11, QED 0.22
Compound (SMILES): Nn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1
InChIKey: WPQYQOKDKKLYJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by by stopped flow CO2 hydration method
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 560.47, ALogP 2.87, HBA 11, HBD 3, PSA 168.11, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(NCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1
InChIKey: CUUCLHRCIMVYFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by by stopped flow CO2 hydration method
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 441.52, ALogP 0.64, HBA 8, HBD 4, PSA 174.34, QED 0.43
Compound (SMILES): N#Cc1cnn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c1N
InChIKey: ONZHQMXVJMQHDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by by stopped flow CO2 hydration method
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 377.41, ALogP 0.23, HBA 9, HBD 3, PSA 169.78, QED 0.58
Compound (SMILES): CSc1nn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c(N)c1C#N
InChIKey: ALCDVBXXBOCFPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by by stopped flow CO2 hydration method
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 423.51, ALogP 0.95, HBA 10, HBD 3, PSA 169.78, QED 0.51
Compound (SMILES): Nc1ncnc2c1cnn2CC(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1
InChIKey: IPLZGNZXMVFUPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by by stopped flow CO2 hydration method
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 404.44, ALogP 0.3, HBA 10, HBD 3, PSA 171.77, QED 0.44
Compound (SMILES): CSc1nn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c2ncnc(N)c12
InChIKey: GIFXMVMRMGFSDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by by stopped flow CO2 hydration method
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 450.53, ALogP 1.03, HBA 11, HBD 3, PSA 171.77, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)Cn3ncc4c(=O)[nH]cnc43)sc2c1
InChIKey: DHZAOJRHVCSCGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by by stopped flow CO2 hydration method
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 405.42, ALogP 0.02, HBA 9, HBD 3, PSA 165.72, QED 0.43
Compound (SMILES): CSc1nn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c2nc[nH]c(=O)c12
InChIKey: QXJLKMQKBUIDKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by by stopped flow CO2 hydration method
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 451.52, ALogP 0.74, HBA 10, HBD 3, PSA 165.72, QED 0.37
Compound (SMILES): N#Cc1cnn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c1NC(=S)Nc1ccccc1
InChIKey: GULFCSJATVSWDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by by stopped flow CO2 hydration method
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 512.6, ALogP 2.46, HBA 9, HBD 4, PSA 167.82, QED 0.28
Compound (SMILES): CSc1nn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c(NC(=S)Nc2ccccc2)c1C#N
InChIKey: CINWICXFRLTDDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by by stopped flow CO2 hydration method
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 558.7, ALogP 3.18, HBA 10, HBD 4, PSA 167.82, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=S)NCCNC(=S)Nc3nc4ccc(S(N)(=O)=O)cc4s3)sc2c1
InChIKey: FRZBIBZMUGOBEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by by stopped flow CO2 hydration method
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 602.8, ALogP 1.47, HBA 10, HBD 6, PSA 194.22, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=S)N3CCN(C(=S)Nc4nc5ccc(S(N)(=O)=O)cc5s4)CC3)sc2c1
InChIKey: NYUFDANXLXKAFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by by stopped flow CO2 hydration method
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 628.83, ALogP 1.91, HBA 10, HBD 4, PSA 176.64, QED 0.24
Compound (SMILES): CS/C(=N\c1nc2ccc(S(N)(=O)=O)cc2s1)NCCN/C(=N/c1nc2ccc(S(N)(=O)=O)cc2s1)SC
InChIKey: GAOYFSUEXBKHRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by by stopped flow CO2 hydration method
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 630.85, ALogP 2.78, HBA 12, HBD 4, PSA 194.88, QED 0.13
Compound (SMILES): CS/C(=N\c1nc2ccc(S(N)(=O)=O)cc2s1)N1CCN(/C(=N/c2nc3ccc(S(N)(=O)=O)cc3s2)SC)CC1
InChIKey: AFDJBOASJSIGOR-ZDSKVHJSSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by by stopped flow CO2 hydration method
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 656.89, ALogP 3.22, HBA 12, HBD 2, PSA 177.3, QED 0.24