lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: SNFKQTLWVKXNJY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.41, ALogP 5.02, HBA 5, HBD 1, PSA 60.18, QED 0.52
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCOC)c2n1
InChIKey: VQGFGNRPHPZXHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of MST4 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 449.94, ALogP 4.56, HBA 7, HBD 1, PSA 81.93, QED 0.42
Compound (SMILES): O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cn1)c1ccc2c(=O)[nH]ncc2c1
InChIKey: VPZCOFCROGWLOY-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of recombinant wild type tyrosine phosphorylated C-terminal 6His tagged human STAT3 (127 to 711 residues) DNA-binding activity transfected in v-Src transformed mouse NIH3T3 cell nuclear extract preincubated for 30 mins followed by addition of radiolabeled hSIE and measured after 30 mins by EMSA analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 647.63, ALogP 5.06, HBA 6, HBD 1, PSA 116.33, QED 0.17
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCc1ccc(-c3ncccn3)cc1-2)C(N)=O
InChIKey: CFNLAPBKYSNXEO-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 7092.3 nM (pChEMBL 5.150000095367432)
Descriptors: MW 347.37, ALogP 2.96, HBA 5, HBD 1, PSA 87.33, QED 0.78
Compound (SMILES): COc1cccc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c1
InChIKey: BXMKDTWGFLBPKB-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of human ALK4 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 385.47, ALogP 4.58, HBA 5, HBD 1, PSA 50.53, QED 0.56
Compound (SMILES): O=C(NO)[C@H](NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: ZRQWUQCXSKEXGA-XMMPIXPASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHI8
Assay: Inhibition of recombinant human full-length C-terminal FLAG tagged ADAMTS1 expressed in HEK293T cells using 5,6 fluorescein[FAM]-Ala-Glu-Leu-Gln-Gly-Arg-Pro-Ile-Ser-Ile-Ala-Lyscarboxytetramethylrhodamine as substrate preincubated for 1 hr followed by substrate addition and measured at 1 min interval for 2 hrs by FRET assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 511.58, ALogP 3.2, HBA 5, HBD 3, PSA 115.81, QED 0.33
Compound (SMILES): O=C(NO)c1ccc(CC(=O)N2CCc3c(c4ccccc4n3Cc3ccccc3)C2)cc1
InChIKey: PEVVAQSQBIORGB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal His-tagged full-length recombinant human HDAC8 (1 to 377 residues) expressed in Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 8135 nM (pChEMBL 5.090000152587891)
Descriptors: MW 439.52, ALogP 3.94, HBA 4, HBD 2, PSA 74.57, QED 0.37
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2c(C3CCN(CCCc4c[nH]c5ccc(Cl)cc45)CC3)cccc12
InChIKey: VJVCCLYEGDJQEL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells measured for 30 mins by electrophysiological automated patch clamp assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 532.11, ALogP 6.95, HBA 3, HBD 2, PSA 68.96, QED 0.24
Compound (SMILES): Cn1ccc([C@H]2C[C@H](N(c3cc(F)c(NC(=O)c4ccnn(-c5ccc(F)cn5)c4=O)cc3F)c3cc(F)cn4nccc34)C2)n1
InChIKey: JQKCGXGVFJZXPB-IRJFHVNHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET D1228N mutant (unknown origin) transfected in mouse NIH3T3 cells incubated for 1 hr by In-Cell Western assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 629.58, ALogP 4.9, HBA 10, HBD 1, PSA 115.24, QED 0.25
Compound (SMILES): CC(c1c[nH]c(=O)c2ccccc12)N(C)C(=O)Nc1ccc(F)c(Cl)c1
InChIKey: OUXYILSEECTIGI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.82, ALogP 4.55, HBA 2, HBD 2, PSA 65.2, QED 0.71
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)CCN2C(=O)CN1CCOCC1)c1ccccc1
InChIKey: JVDJHTYIWQIOCA-ZIADKAODSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of glutathione S-transferase fused PDGFbetaR (unknown origin) in 3T3 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 538.6, ALogP 3.63, HBA 7, HBD 2, PSA 100.21, QED 0.37
Compound (SMILES): COc1ccc(Cc2c(C)nc3ncnn3c2N(C)C)cc1OC
InChIKey: QVMYTUHZRZRVGD-UHFFFAOYSA-N
Target: Glycerophosphocholine cholinephosphodiesterase ENPP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UWR7
Assay: Inhibition of ENPP6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.39, ALogP 2.11, HBA 7, HBD 0, PSA 64.78, QED 0.71
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCCCC(=O)NO)cc1F)(C3)C2
InChIKey: JDCJDUHEACMDQD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 502.63, ALogP 4.88, HBA 4, HBD 5, PSA 119.56, QED 0.18
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1N1CCN(CCCc2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: WGQQCOOKIAFPKL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells measured for 30 mins by electrophysiological automated patch clamp assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 464.61, ALogP 5.68, HBA 4, HBD 1, PSA 55.29, QED 0.36
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(OCC(=O)c2ccc(Br)cc2)cc1
InChIKey: RCOQZBYKBXBZJR-MOSHPQCFSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta incubated for 40 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 434.29, ALogP 5.2, HBA 3, HBD 1, PSA 55.4, QED 0.44
Compound (SMILES): Cn1c2c(c3ccccc31)CN(C(=O)OCc1ccc(C(=O)NO)cc1)CC2
InChIKey: NBLPZUIEJVLPOV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal His-tagged full-length recombinant human HDAC8 (1 to 377 residues) expressed in Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.42, ALogP 2.99, HBA 5, HBD 2, PSA 83.8, QED 0.54
Compound (SMILES): CC(C)N(c1cc(F)c(NC(=O)c2ccnn(-c3ccc(F)cc3)c2=O)cc1F)c1cccn2nccc12
InChIKey: XFNYNTMTUAAWBQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET D1228N mutant (unknown origin) transfected in mouse NIH3T3 cells incubated for 1 hr by In-Cell Western assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 518.5, ALogP 5.1, HBA 7, HBD 1, PSA 84.53, QED 0.34
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1ccccc1Cl
InChIKey: RAVGQCRVFRCDQN-UHFFFAOYSA-N
Target: Glycerophosphocholine cholinephosphodiesterase ENPP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UWR7
Assay: Inhibition of ENPP6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 301.78, ALogP 2.74, HBA 5, HBD 0, PSA 46.32, QED 0.75
Compound (SMILES): c1ccc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)cccc2c1
InChIKey: PISUPWGJJGVRQG-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of human ALK4 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 405.5, ALogP 5.72, HBA 4, HBD 1, PSA 41.3, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: AIUAIKKIJNFGDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 73.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 559.45, ALogP 3.5, HBA 6, HBD 2, PSA 144.07, QED 0.39
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCc1ccc(-c3ccncc3)cc1-2)C(N)=O
InChIKey: KYJKCDSBUIENGX-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 346.39, ALogP 3.56, HBA 4, HBD 1, PSA 74.44, QED 0.78
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccc(C#N)cc4Cl)c3)n2)CC1
InChIKey: AILLCBRMQPBNQN-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of N-terminal GST-tagged human CDK6 (1 to 326 residues)/N-terminal 6-His fused human Cyclin D3 (1 to 292 residues) expressed in Sf9 insect cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 525.94, ALogP 3.71, HBA 8, HBD 1, PSA 116.8, QED 0.54
Compound (SMILES): CNc1c(Cc2ccccc2)c(C)nc2ncnn12
InChIKey: CEAPAZGYUVMDDO-UHFFFAOYSA-N
Target: Glycerophosphocholine cholinephosphodiesterase ENPP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UWR7
Assay: Inhibition of ENPP6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 253.31, ALogP 2.07, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cn1ccc(CCN(c2cc(F)c(NC(=O)c3ccnn(-c4ccc(F)cn4)c3=O)cc2F)c2cccn3nccc23)n1
InChIKey: LYOHHAARLYXZCT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET D1228N mutant (unknown origin) transfected in mouse NIH3T3 cells incubated for 1 hr by In-Cell Western assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 585.55, ALogP 4.06, HBA 10, HBD 1, PSA 115.24, QED 0.29
Compound (SMILES): Brc1c[nH]c2cc3cnccc3cc12
InChIKey: NXBHOGUUOJAZBN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant PIM-1 expressed in bacteria using histone H1 as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 247.09, ALogP 3.48, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): Cc1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cc(C)n1
InChIKey: QIXWNWRGNUGMRT-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of human ALK4 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 384.48, ALogP 4.58, HBA 5, HBD 1, PSA 54.19, QED 0.56
Compound (SMILES): Cc1c(Cl)cnc2sc3c(N4CC5(COC5)C4)ncnc3c12
InChIKey: CDXJNCMEYUFFBP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 332.82, ALogP 3.04, HBA 6, HBD 0, PSA 51.14, QED 0.69
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](n3cc(C(C)(C)N)nn3)CN2C1=O
InChIKey: DIWJBUBBVDFSOS-IEOYPHPUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1215.43
Compound (SMILES): C#CCSc1cc(OC)c(CCN)cc1OC.Cl
InChIKey: UASYRSOFPFJSBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as IP2 production measured after 30 mins incubation by HTRF assay
Measurement: EC50 = 0.6607 nM (pChEMBL 9.180000305175781)
Descriptors: MW 251.35, ALogP 1.93, HBA 4, HBD 1, PSA 44.48, QED 0.62
Compound (SMILES): COC(=O)[C@@H](CCC(N)=O)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: NLAHYDBTYVLVBS-MRXNPFEDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 391.44, ALogP 2.32, HBA 5, HBD 2, PSA 103.42, QED 0.45
Compound (SMILES): C[C@@H](Nc1ccc2[nH]nc(-n3cncn3)c2c1)c1cc(F)ccc1OCC(F)F
InChIKey: WVQWVRSXVXMJSE-LLVKDONJSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.38, ALogP 4.1, HBA 6, HBD 2, PSA 80.65, QED 0.49
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5CCC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: BCOJIDFRCFXQSL-RBUKOAKNSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 N549H mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 519.58, ALogP 2.61, HBA 8, HBD 2, PSA 120.3, QED 0.37
Compound (SMILES): Cc1cc(N(c2cc(F)c(NC(=O)c3ccnn(-c4ccc(F)cn4)c3=O)cc2F)[C@H]2C[C@H](c3ccn(C)n3)C2)c(F)cn1
InChIKey: XYXPWSUKPXBNGX-UAPYVXQJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET D1228N mutant (unknown origin) transfected in mouse NIH3T3 cells incubated for 1 hr by In-Cell Western assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 604.57, ALogP 4.96, HBA 9, HBD 1, PSA 110.83, QED 0.26
Compound (SMILES): Cc1cc2c(N(c3cc(F)c(NC(=O)c4ccnn(-c5ccc(F)cn5)c4=O)cc3F)[C@H]3C[C@H](c4ccn(C)n4)C3)nccn2n1
InChIKey: LOZZWMDRSOTUFT-KESTWPANSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET D1228N mutant (unknown origin) transfected in mouse NIH3T3 cells incubated for 1 hr by In-Cell Western assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 626.6, ALogP 4.47, HBA 11, HBD 1, PSA 128.13, QED 0.28
Compound (SMILES): Cn1ccc([C@H]2C[C@H](N(c3cc(F)c(NC(=O)c4ccnn(-c5ccc(F)cn5)c4=O)cc3Cl)c3nccn4nccc34)C2)n1
InChIKey: PCQXJPMKABHTLL-UAPYVXQJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET D1228N mutant (unknown origin) transfected in mouse NIH3T3 cells incubated for 1 hr by In-Cell Western assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 629.03, ALogP 4.67, HBA 11, HBD 1, PSA 128.13, QED 0.27
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: WRJMKBTWRAKLIN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.38, ALogP 6.03, HBA 4, HBD 1, PSA 50.95, QED 0.45
Compound (SMILES): CNC(=O)c1ncn2c1CC[C@H](c1c(F)ccc(NS(=O)(=O)c3cc(Cl)cnc3OC)c1F)C2
InChIKey: UUHQQBJHCZJTFD-NSHDSACASA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Activation of PERK in HEK293 cells transfected with ATF4 response element preincubated for 30 mins followed by tunicamycin addition and measured after 6 hrs by One-Glo reagent based plate reader assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 511.94, ALogP 3.11, HBA 7, HBD 2, PSA 115.21, QED 0.53
Compound (SMILES): c1ccc(-c2nc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: XKQVIAHPYDZQDP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 328.38, ALogP 4.41, HBA 5, HBD 1, PSA 63.84, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccccc2)cc1
InChIKey: BFBINAWAQBYZMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 489.58, ALogP 2.22, HBA 6, HBD 3, PSA 146.87, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5csc6ccccc56)coc4c3)cc2)CC1
InChIKey: GEKNLRRDTWJWIS-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of human ALK4 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 425.56, ALogP 6.13, HBA 5, HBD 0, PSA 32.51, QED 0.35
Compound (SMILES): Cc1cnc(S(C)(=O)=O)nc1N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: YSFSFUDYGWTRGX-FQEVSTJZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of full length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) using AQT0101 as substrate preincubated for 60 mins in presence of ATP by microplate reader analysis
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 556.65, ALogP 4.21, HBA 11, HBD 1, PSA 142.01, QED 0.3
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1CC1CCCCC1
InChIKey: IMAVUVKNIAVLQV-UHFFFAOYSA-N
Target: Glycerophosphocholine cholinephosphodiesterase ENPP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UWR7
Assay: Inhibition of ENPP6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 273.38, ALogP 2.62, HBA 5, HBD 0, PSA 46.32, QED 0.86
Compound (SMILES): N=c1oc2cc(F)cc(F)c2cc1C(N)=S
InChIKey: OYMWETSFXGNNJP-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P53041
Assay: Binding affinity to PP5 K430A mutant (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 240.23, ALogP 1.82, HBA 3, HBD 2, PSA 63.01, QED 0.75
Compound (SMILES): O=C(NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1)C(=O)NO)c1ccccc1
InChIKey: GYSTVJYXBPSVIF-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHI8
Assay: Inhibition of recombinant human full-length C-terminal FLAG tagged ADAMTS1 expressed in HEK293T cells using 5,6 fluorescein[FAM]-Ala-Glu-Leu-Gln-Gly-Arg-Pro-Ile-Ser-Ile-Ala-Lyscarboxytetramethylrhodamine as substrate preincubated for 1 hr followed by substrate addition and measured at 1 min interval for 2 hrs by FRET assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 550.01, ALogP 3.42, HBA 6, HBD 4, PSA 133.83, QED 0.16
Compound (SMILES): FC(F)(F)Oc1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cn1
InChIKey: MZMAGQVUPZQPLW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 412.37, ALogP 5.31, HBA 6, HBD 1, PSA 73.07, QED 0.46
Compound (SMILES): CO[C@H]1C[C@@H](N(c2cc(F)c(NC(=O)c3ccnn(-c4ccc(F)cn4)c3=O)cc2F)c2cccn3nccc23)C1
InChIKey: NOYTWIQQXDBLBU-HDICACEKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET D1228N mutant (unknown origin) transfected in mouse NIH3T3 cells incubated for 1 hr by In-Cell Western assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 561.52, ALogP 4.26, HBA 9, HBD 1, PSA 106.65, QED 0.32
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O.Cl
InChIKey: PBBUXCOFEYBRAY-MHXJNQAMSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosome beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol at 1000 uM by spectrometric analysis relative to control
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 303.44, ALogP 0.93, HBA 5, HBD 5, PSA 92.95, QED 0.37
Compound (SMILES): Cc1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccccc2c1
InChIKey: KYLOPUPJEROAMH-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of human ALK4 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 419.53, ALogP 6.03, HBA 4, HBD 1, PSA 41.3, QED 0.39
Compound (SMILES): Cc1cc(N(C)C)n2ncnc2n1
InChIKey: MSJUHPRQAUZYLY-UHFFFAOYSA-N
Target: Glycerophosphocholine cholinephosphodiesterase ENPP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UWR7
Assay: Inhibition of ENPP6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 177.21, ALogP 0.5, HBA 5, HBD 0, PSA 46.32, QED 0.64
Compound (SMILES): FC(F)(F)c1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccccc2n1
InChIKey: DEVVDJCRLJUDBW-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of human ALK4 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 474.49, ALogP 6.14, HBA 5, HBD 1, PSA 54.19, QED 0.34
Compound (SMILES): CC(C)(C#N)CN(c1cc(F)c(NC(=O)c2ccnn(-c3ccc(F)cn3)c2=O)cc1F)c1cccn2nccc12
InChIKey: LACQNCFWSGNAME-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET D1228N mutant (unknown origin) transfected in mouse NIH3T3 cells incubated for 1 hr by In-Cell Western assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 558.52, ALogP 4.63, HBA 9, HBD 1, PSA 121.21, QED 0.31
Compound (SMILES): Cl.O=C(O)CCCc1cnnn1[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: FLSGINVOYVTZBL-ARHYHGMQSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q61626
Assay: Displacement of [3H]-kainate from mouse GluK5 expressed in Sf9 cell membrane incubated for 2 hrs by scintillation counting method
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 326.31, ALogP -0.63, HBA 7, HBD 4, PSA 154.64, QED 0.49
Compound (SMILES): CCN(CCCNC(=O)c1ccc(-c2ccccc2)s1)Cc1ccccc1
InChIKey: SJZASGZDGOUHJO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at human CXCR4 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.54, ALogP 5.06, HBA 3, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): Cc1nc2oc3c(NC4CC4(C)C)ncnc3c2c(C)c1Cl.Cl
InChIKey: OGVHRWWOBKVVEY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 316.79, ALogP 4.25, HBA 5, HBD 1, PSA 63.84, QED 0.77
Compound (SMILES): COc1cnc2c(-c3nc4cc(F)c5c(c4s3)C[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(C)cc2n1
InChIKey: SGYYQMJPGDIKMA-OAHLLOKOSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 532.56, ALogP 5.01, HBA 10, HBD 1, PSA 121.24, QED 0.33
Compound (SMILES): CCN(CC)c1ccc(Nc2nc(-c3ccc(S(C)(=O)=O)cc3)nc3ccccc23)cc1
InChIKey: RNALORNFLHWMDN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.58, ALogP 5.29, HBA 6, HBD 1, PSA 75.19, QED 0.42
Compound (SMILES): Nc1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)ccn1
InChIKey: QKDBOJCTMDJVMH-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of human ALK4 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 371.44, ALogP 3.55, HBA 6, HBD 2, PSA 80.21, QED 0.57
Compound (SMILES): c1cnc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)nc1
InChIKey: QBGZPCJAMIHXNS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.36, ALogP 3.81, HBA 6, HBD 1, PSA 76.73, QED 0.6
Compound (SMILES): Cc1nc2ncnn2c(NCc2ccc(C(=O)O)cc2)c1Cc1cccc(N)c1
InChIKey: VPGABATVEBFSSL-UHFFFAOYSA-N
Target: Glycerophosphocholine cholinephosphodiesterase ENPP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UWR7
Assay: Inhibition of ENPP6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.43, ALogP 2.92, HBA 7, HBD 3, PSA 118.43, QED 0.43
Compound (SMILES): c1cncc(CNc2ccc(-c3cc(N4CCOCC4)on3)cc2)c1
InChIKey: IJPOYMJGUPXNND-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 336.4, ALogP 3.19, HBA 6, HBD 1, PSA 63.42, QED 0.77
Compound (SMILES): OC[C@H]1O[C@@H](c2n[nH]c(=S)n2-c2cc(Cl)ccc2OC(F)(F)F)[C@H](O)[C@@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@H]1O
InChIKey: PDBGKFQLIRIXRB-RBUQIHAASA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of his-tagged N-terminal recombinant mouse Gal-3 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 655.39, ALogP 4.07, HBA 11, HBD 4, PSA 143.47, QED 0.14
Compound (SMILES): COc1cccc2c1n(Cc1ccccc1C(F)(F)F)c(=O)n2C1CCN(c2c(C)cccc2C)CC1
InChIKey: ONKTXFDNNPZTSN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 509.57, ALogP 6.34, HBA 5, HBD 0, PSA 39.4, QED 0.32
Compound (SMILES): CCc1cc2c(cc1-c1ccn(CCCN(C)C)n1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: OIIPLUSQGIIGMV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 465.6, ALogP 5.29, HBA 5, HBD 1, PSA 77.71, QED 0.42
Compound (SMILES): FC(F)Oc1ccccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: PQNSSDSGQCUIBQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 393.39, ALogP 5.62, HBA 5, HBD 1, PSA 60.18, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(CCc2ccc(S(N)(=O)=O)cc2)Cc2cccc(NCC(=O)O)c2)cc1
InChIKey: BNQBBYRXNOFSMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 559.71, ALogP 3.56, HBA 6, HBD 3, PSA 146.87, QED 0.33
Compound (SMILES): Cc1c(Cl)cnc2sc3c(NC4CC(c5ccncc5)C4)ncnc3c12
InChIKey: ZVMQBJVYZWZOMY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 381.89, ALogP 4.95, HBA 6, HBD 1, PSA 63.59, QED 0.54
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(C(=O)CN4CCN(C)CC4)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: FYCQCPMFVPDYKE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD2 incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 313.2 nM (pChEMBL 6.5)
Descriptors: MW 723.9, ALogP 3.24, HBA 11, HBD 2, PSA 137.7, QED 0.21
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4[nH]c(C)nc4c3)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: DXVWDCOHXAEMCI-DLBZAZTESA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 V564F mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 461.53, ALogP 1.58, HBA 7, HBD 3, PSA 131.16, QED 0.38
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)c2c1
InChIKey: RGXIZGYNKRINNY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells measured for 30 mins by electrophysiological automated patch clamp assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 523.66, ALogP 4.99, HBA 6, HBD 1, PSA 85.13, QED 0.33
Compound (SMILES): c1cncc(CNc2ccc(-c3cc(-c4cccnc4)on3)cc2)c1
InChIKey: VDNKSXONNVYKPI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using sorafenib as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 328.38, ALogP 4.41, HBA 5, HBD 1, PSA 63.84, QED 0.59
Compound (SMILES): COc1cnccc1-n1cc(N(c2nc(C(N)=O)c(-c3cc(C(C)=O)c[nH]3)s2)C2CC2)cn1
InChIKey: FHTCHCUICJOIGJ-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of ALK4 (unknown origin) by TR-FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 463.52, ALogP 3.33, HBA 9, HBD 2, PSA 132.02, QED 0.38
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](c2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)CC1
InChIKey: USDBEZRARXRGGK-WKILWMFISA-N
Target: Cyclin-dependent kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00526
Assay: Inhibition of CDK3 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 370.4 nM (pChEMBL 6.429999828338623)
Descriptors: MW 450.99, ALogP 4.22, HBA 6, HBD 2, PSA 101.05, QED 0.68
Compound (SMILES): O=c1cc(O)cc(-c2ccc(Oc3ccccc3)cc2)[nH]1
InChIKey: QKULXLJZXFVLQT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]140 from GPR84 (unknown origin) expressed in Flp-In-T-REx-293 cells transfected with GalphaI incubated for 1 hr by liquid scintillation spectrometry analysis
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 279.3, ALogP 3.54, HBA 3, HBD 2, PSA 62.32, QED 0.77
Compound (SMILES): CC(=O)c1c(OCc2ccc(S(N)(=O)=O)cc2)ccc2ccc(=O)oc12
InChIKey: PYSJJLQLLAFEQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 373.39, ALogP 2.22, HBA 6, HBD 1, PSA 116.67, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5ccccc5)coc4c3)cc2)CC1
InChIKey: CAEPODZCEXUPGK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 369.47, ALogP 4.91, HBA 4, HBD 0, PSA 32.51, QED 0.51
Compound (SMILES): FC(F)(F)Oc1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)nc1
InChIKey: QSPUZOGYLYLSKG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using sorafenib as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 412.37, ALogP 5.31, HBA 6, HBD 1, PSA 73.07, QED 0.46
Compound (SMILES): C[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: FMLSZVIGTSUDKD-UWJYYQICSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human C-terminal His tagged CHIT1 expressed in CHO-K1 cells using 4-methylumbelliferyl beta-D-N,N',N''-triacetylchitotrioside as substrate incubated for 60 mins by fluorometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 385.94, ALogP 4.04, HBA 4, HBD 0, PSA 28.6, QED 0.79
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2CC2CC2)cc1
InChIKey: KSUSUJKEPHDKQR-XTEPFMGCSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using Boc-Lys(trifluoroacetyl)-AMC as substrate by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.04, ALogP 4.98, HBA 4, HBD 4, PSA 97.46, QED 0.2
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C)c2n1
InChIKey: AVVYINHOOUNJAL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 391.86, ALogP 4.06, HBA 6, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): COc1ncc(-c2cc(OCCCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: MKDBAAMSXWKIHC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 710.76, ALogP 6.93, HBA 9, HBD 3, PSA 158.42, QED 0.09
Compound (SMILES): Cn1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cn1
InChIKey: AJIRLUWVMCLWFU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 359.43, ALogP 3.3, HBA 6, HBD 1, PSA 59.12, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: SNFKQTLWVKXNJY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using sorafenib as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 357.41, ALogP 5.02, HBA 5, HBD 1, PSA 60.18, QED 0.52
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCOC)c2n1
InChIKey: VQGFGNRPHPZXHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 449.94, ALogP 4.56, HBA 7, HBD 1, PSA 81.93, QED 0.42
Compound (SMILES): O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cn1)c1ccc2c(=O)[nH]ncc2c1
InChIKey: VPZCOFCROGWLOY-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of recombinant wild type tyrosine phosphorylated C-terminal 6His tagged human STAT3 C328A mutant (127 to 711 residues) DNA-binding activity transfected in v-Src transformed mouse NIH3T3 cell nuclear extract preincubated for 30 mins followed by addition of radiolabeled hSIE and measured after 30 mins by EMSA analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 647.63, ALogP 5.06, HBA 6, HBD 1, PSA 116.33, QED 0.17
Compound (SMILES): COc1cccc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c1
InChIKey: BXMKDTWGFLBPKB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 385.47, ALogP 4.58, HBA 5, HBD 1, PSA 50.53, QED 0.56
Compound (SMILES): O=C(NO)[C@H](NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: ZRQWUQCXSKEXGA-XMMPIXPASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human activated MMP1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition and measured at 15 secs interval for 20 mins by fluorescence assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 511.58, ALogP 3.2, HBA 5, HBD 3, PSA 115.81, QED 0.33
Compound (SMILES): CC(c1c[nH]c(=O)c2ccccc12)N(C)C(=O)Nc1ccc(F)c(Cl)c1
InChIKey: OUXYILSEECTIGI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.82, ALogP 4.55, HBA 2, HBD 2, PSA 65.2, QED 0.71
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCCCC(=O)NO)cc1F)(C3)C2
InChIKey: JDCJDUHEACMDQD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 502.63, ALogP 4.88, HBA 4, HBD 5, PSA 119.56, QED 0.18
Compound (SMILES): c1ccc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)cccc2c1
InChIKey: PISUPWGJJGVRQG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 405.5, ALogP 5.72, HBA 4, HBD 1, PSA 41.3, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: AIUAIKKIJNFGDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 60.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 559.45, ALogP 3.5, HBA 6, HBD 2, PSA 144.07, QED 0.39
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccc(C#N)cc4Cl)c3)n2)CC1
InChIKey: AILLCBRMQPBNQN-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of C-terminal 6-His tagged recombinant full-length human CDK7/recombinant full-length human Cyclin H/N-terminal GST-tagged recombinant full-length human MAT1 expressed in baculovirus infected Sf21 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 525.94, ALogP 3.71, HBA 8, HBD 1, PSA 116.8, QED 0.54
Compound (SMILES): Cc1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cc(C)n1
InChIKey: QIXWNWRGNUGMRT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 384.48, ALogP 4.58, HBA 5, HBD 1, PSA 54.19, QED 0.56
Compound (SMILES): Cc1c(Cl)cnc2sc3c(N4CC5(COC5)C4)ncnc3c12
InChIKey: CDXJNCMEYUFFBP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 332.82, ALogP 3.04, HBA 6, HBD 0, PSA 51.14, QED 0.69
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](n3cc(C(C)(C)N)nn3)CN2C1=O
InChIKey: DIWJBUBBVDFSOS-IEOYPHPUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Partial agonist activity at C-terminal HA-tagged human MC1-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1215.43
Compound (SMILES): C[C@@H](Nc1ccc2[nH]nc(-n3cncn3)c2c1)c1cc(F)ccc1OCC(F)F
InChIKey: WVQWVRSXVXMJSE-LLVKDONJSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using TK as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 402.38, ALogP 4.1, HBA 6, HBD 2, PSA 80.65, QED 0.49
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5CCC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: BCOJIDFRCFXQSL-RBUKOAKNSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 V564F mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 519.58, ALogP 2.61, HBA 8, HBD 2, PSA 120.3, QED 0.37
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: WRJMKBTWRAKLIN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using sorafenib as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 395.38, ALogP 6.03, HBA 4, HBD 1, PSA 50.95, QED 0.45
Compound (SMILES): c1ccc(-c2nc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: XKQVIAHPYDZQDP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using sorafenib as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 328.38, ALogP 4.41, HBA 5, HBD 1, PSA 63.84, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccccc2)cc1
InChIKey: BFBINAWAQBYZMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 489.58, ALogP 2.22, HBA 6, HBD 3, PSA 146.87, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5csc6ccccc56)coc4c3)cc2)CC1
InChIKey: GEKNLRRDTWJWIS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 425.56, ALogP 6.13, HBA 5, HBD 0, PSA 32.51, QED 0.35
Compound (SMILES): Cc1cnc(S(C)(=O)=O)nc1N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: YSFSFUDYGWTRGX-FQEVSTJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged EGFR cytoplasmic domain (669 to 1210 residues) (unknown origin) using AQT0734 as substrate in presence of ATP by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 556.65, ALogP 4.21, HBA 11, HBD 1, PSA 142.01, QED 0.3