lovingscience/chembl-v37-raw-activities huggingface dataset:
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 human PP5 extracted from Escherichia coli BL21 using immobilized CDC37 as substrate assessed as increase in PP5 binding to substrate by measuring dissociation constant preincubated with compound for 10 mins followed by CDC37 addition by biolayer interferometric analysis (Rvb = 20.9 nM )
Measurement: Kd = 0.54 nM (pChEMBL 9.270000457763672)
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: 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 = 19000 nM (pChEMBL 4.71999979019165)
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 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 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 412.37, ALogP 5.31, HBA 6, HBD 1, PSA 73.07, QED 0.46
Compound (SMILES): Cc1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccccc2c1
InChIKey: KYLOPUPJEROAMH-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 419.53, ALogP 6.03, HBA 4, HBD 1, PSA 41.3, QED 0.39
Compound (SMILES): FC(F)(F)c1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccccc2n1
InChIKey: DEVVDJCRLJUDBW-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 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 474.49, ALogP 6.14, HBA 5, HBD 1, PSA 54.19, QED 0.34
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 = 109.65 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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 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): Nc1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)ccn1
InChIKey: QKDBOJCTMDJVMH-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 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 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 = 15800 nM (pChEMBL 4.800000190734863)
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: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin) assessed as reduction in ATP hydrolysis by AMP-Glo assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
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 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 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 336.4, ALogP 3.19, HBA 6, HBD 1, PSA 63.42, QED 0.77
Compound (SMILES): FC(F)Oc1ccccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: PQNSSDSGQCUIBQ-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 = 1900 nM (pChEMBL 5.71999979019165)
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 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 = 41.8 nM (pChEMBL 7.380000114440918)
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 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 381.89, ALogP 4.95, HBA 6, HBD 1, PSA 63.59, QED 0.54
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild type FGFR3 (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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 461.53, ALogP 1.58, HBA 7, HBD 3, PSA 131.16, QED 0.38
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: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of ALK6 (unknown origin) by TR-FRET assay
Measurement: IC50 = 82.4 nM (pChEMBL 7.079999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 734.55 nM (pChEMBL 6.130000114440918)
Descriptors: MW 450.99, ALogP 4.22, HBA 6, HBD 2, PSA 101.05, QED 0.68
Compound (SMILES): CC(=O)c1c(OCc2ccc(S(N)(=O)=O)cc2)ccc2ccc(=O)oc12
InChIKey: PYSJJLQLLAFEQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 44.1 nM (pChEMBL 7.360000133514404)
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: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of human ALK6 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): C[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: FMLSZVIGTSUDKD-UWJYYQICSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human C-terminal His tagged AMCase expressed in CHO-K1 cells using 4-methylumbelliferyl beta-D-N,N'-diacetylchitobioside hydrate as substrate incubated for 60 mins by fluorometric assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHK(Ac)-K(Ac) 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): COc1ncc(-c2cc(OCCCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: MKDBAAMSXWKIHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 30 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
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: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of human ALK6 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 359.43, ALogP 3.3, HBA 6, HBD 1, PSA 59.12, QED 0.61
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 C426A 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 = 6000 nM (pChEMBL 5.21999979019165)
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: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of human ALK6 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: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human ADAM17 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 = 100 nM (pChEMBL 7)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (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): c1ccc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)cccc2c1
InChIKey: PISUPWGJJGVRQG-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of human ALK6 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 405.5, ALogP 5.72, HBA 4, HBD 1, PSA 41.3, QED 0.42
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: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-tagged full length human CDK9 (1 to 372 residues)/His-tagged human Cyclin T1 (1 to 726 residues) expressed in baculovirus infected Sf21 insect cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 1007 nM (pChEMBL 6)
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: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of human ALK6 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 1112 nM (pChEMBL 5.949999809265137)
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: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
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 = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 1215.43
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild type FGFR3 (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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 519.58, ALogP 2.61, HBA 8, HBD 2, PSA 120.3, QED 0.37
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5csc6ccccc56)coc4c3)cc2)CC1
InChIKey: GEKNLRRDTWJWIS-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of human ALK6 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 JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged JAK3 cytoplasmic domain (795 to 1124 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
Compound (SMILES): O=C(NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1)C(=O)NO)c1ccccc1
InChIKey: GYSTVJYXBPSVIF-HSZRJFAPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human ADAM17 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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 550.01, ALogP 3.42, HBA 6, HBD 4, PSA 133.83, QED 0.16
Compound (SMILES): Cc1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccccc2c1
InChIKey: KYLOPUPJEROAMH-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of human ALK6 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): FC(F)(F)c1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccccc2n1
InChIKey: DEVVDJCRLJUDBW-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of human ALK6 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 474.49, ALogP 6.14, HBA 5, HBD 1, PSA 54.19, QED 0.34
Compound (SMILES): Cc1nc2oc3c(NC4CC4(C)C)ncnc3c2c(C)c1Cl.Cl
InChIKey: OGVHRWWOBKVVEY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 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): Nc1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)ccn1
InChIKey: QKDBOJCTMDJVMH-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of human ALK6 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 371.44, ALogP 3.55, HBA 6, HBD 2, PSA 80.21, QED 0.57
Compound (SMILES): Cc1nc2ncnn2c(NCc2ccc(C(=O)O)cc2)c1Cc1cccc(N)c1
InChIKey: VPGABATVEBFSSL-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin) assessed as reduction in 2'3'-cGAMP hydrolysis by AMP-Glo assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.43, ALogP 2.92, HBA 7, HBD 3, PSA 118.43, QED 0.43
Compound (SMILES): Cc1c(Cl)cnc2sc3c(NC4CC(c5ccncc5)C4)ncnc3c12
InChIKey: ZVMQBJVYZWZOMY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 381.89, ALogP 4.95, HBA 6, HBD 1, PSA 63.59, QED 0.54
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 V555M 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 = 109.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 461.53, ALogP 1.58, HBA 7, HBD 3, PSA 131.16, QED 0.38
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-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Inhibition of ACTR2B (unknown origin) by TR-FRET assay
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 644.8 nM (pChEMBL 6.190000057220459)
Descriptors: MW 450.99, ALogP 4.22, HBA 6, HBD 2, PSA 101.05, QED 0.68
Compound (SMILES): CC(=O)c1c(OCc2ccc(S(N)(=O)=O)cc2)ccc2ccc(=O)oc12
InChIKey: PYSJJLQLLAFEQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 373.39, ALogP 2.22, HBA 6, HBD 1, PSA 116.67, QED 0.54
Compound (SMILES): C[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: FMLSZVIGTSUDKD-UWJYYQICSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG incubated for 2 to 6 hrs by fluorescence polarization assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 529.04, ALogP 4.98, HBA 4, HBD 4, PSA 97.46, QED 0.2
Compound (SMILES): COc1ncc(-c2cc(OCCCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: MKDBAAMSXWKIHC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal His6-FLAG-tagged human recombinant HDAC2 (1 to 488 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 710.76, ALogP 6.93, HBA 9, HBD 3, PSA 158.42, QED 0.09
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 C468A 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 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 647.63, ALogP 5.06, HBA 6, HBD 1, PSA 116.33, QED 0.17
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: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in human whole blood spiked with CCNE1-amplified human COV318 cells assessed as reduction in retinoblastoma protein phosphorylation at S780 residue incubated overnight by HTRF microplate reader
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 525.94, ALogP 3.71, HBA 8, HBD 1, PSA 116.8, QED 0.54
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 V555M 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 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 519.58, ALogP 2.61, HBA 8, HBD 2, PSA 120.3, QED 0.37
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 ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length GST tagged ITK (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
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 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): Cc1nc2ncnn2c(NCc2ccc(C(=O)O)cc2)c1Cc1cccc(N)c1
InChIKey: VPGABATVEBFSSL-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin) assessed as reduction in ATP hydrolysis by AMP-Glo assay
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): 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 K650M 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 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 461.53, ALogP 1.58, HBA 7, HBD 3, PSA 131.16, 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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 1345.5 nM (pChEMBL 5.869999885559082)
Descriptors: MW 450.99, ALogP 4.22, HBA 6, HBD 2, PSA 101.05, QED 0.68
Compound (SMILES): C[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: FMLSZVIGTSUDKD-UWJYYQICSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(pyridin-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells assessed as inhibition of protein-biotinylated compound interaction incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 529.04, ALogP 4.98, HBA 4, HBD 4, PSA 97.46, QED 0.2
Compound (SMILES): COc1ncc(-c2cc(OCCCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: MKDBAAMSXWKIHC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 710.76, ALogP 6.93, HBA 9, HBD 3, PSA 158.42, QED 0.09
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 C542S 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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 647.63, ALogP 5.06, HBA 6, HBD 1, PSA 116.33, QED 0.17
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: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in CCNE1-amplified human COV318 cells assessed as reduction in retinoblastoma protein phosphorylation at S780 residue incubated overnight by HTRF microplate reader
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 525.94, ALogP 3.71, HBA 8, HBD 1, PSA 116.8, QED 0.54
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 K650M 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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 519.58, ALogP 2.61, HBA 8, HBD 2, PSA 120.3, QED 0.37
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: Inhibition of NanoLuc fused BTK (unknown origin) transiently transfected in HEK293 cells incubated for 1 hr by NanoBRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 556.65, ALogP 4.21, HBA 11, HBD 1, PSA 142.01, QED 0.3
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 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): Cc1nc2ncnn2c(NCc2ccc(C(=O)O)cc2)c1Cc1cccc(N)c1
InChIKey: VPGABATVEBFSSL-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin) assessed as reduction in 2'3'-cGAMP hydrolysis by AMP-Glo assay
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): 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: FGFR2 Kinase Assay: Small molecule inhibition of FGFR2 kinase activity was evaluated using a fluorescence-based microfluidic mobility shift assay. FGFR2 catalyzes the production of ADP from ATP during phosphoryl transfer to the substrate peptide, FLPeptide30 (5-FAM-KKKKEEIYFFFCONH2) (Perkin Elmer, 760430). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product were measured and the ratio of these values used to generate % conversion of substrate to product by the LabChip EZ reader (Perkin Elmer). Wild type FGFR2 (Carna Bioscience, 08-134) at 0.06 nM was prepared with 1.5 μM substrate, 10 mM MgCl and 100 μM ATP in a butler containing 50 nM HEPES, 1 mM EGTA, 0.01% Brij-35, 0.05% BSA, and 2 mM DTT prior to addition of compounds in DMSO and incubation for 80 minutes at room temperature. The reaction was terminated by addition of 0.5 MEDIA. IC50 values were calculated using the inhibition of conversion ratio using Dotniatics Knowledge Solutions Studies curve fitting (Dotmatics, Bishops Stortford, UK, CM23).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 461.53, ALogP 1.58, HBA 7, HBD 3, PSA 131.16, 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: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: IC50 = 1323.5 nM (pChEMBL 5.880000114440918)
Descriptors: MW 450.99, ALogP 4.22, HBA 6, HBD 2, PSA 101.05, QED 0.68
Compound (SMILES): C[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: FMLSZVIGTSUDKD-UWJYYQICSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Displacement of biotinylated HSIII from human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells by competitive AlphaScreen assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 385.94, ALogP 4.04, HBA 4, HBD 0, PSA 28.6, QED 0.79
Compound (SMILES): COc1ncc(-c2cc(OCCCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: MKDBAAMSXWKIHC-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged and C-terminal His-tagged human HDAC4 (627 to 1084 end residues) expressed in baculovirus infected Sf9 cells using Ac-peptide as substrate incubated for 1 hr by plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 710.76, ALogP 6.93, HBA 9, HBD 3, PSA 158.42, QED 0.09
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: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in human OVCAR-3 cells assessed as reduction in nucleophosmin phosphorylation at T199 residue incubated for 30 mins by In-cell western assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 525.94, ALogP 3.71, HBA 8, HBD 1, PSA 116.8, QED 0.54
Compound (SMILES): COc1cnc2c(-c3nc4cc(F)c5c(c4s3)C[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(C)cc2n1
InChIKey: SGYYQMJPGDIKMA-OAHLLOKOSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 532.56, ALogP 5.01, HBA 10, HBD 1, PSA 121.24, QED 0.33
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: Ephrin type-A receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21709
Assay: Inhibition of human EPHA1 incubated for 1 hr by HTRF assay
Measurement: IC50 = 2483 nM (pChEMBL 5.610000133514404)
Descriptors: MW 450.99, ALogP 4.22, HBA 6, HBD 2, PSA 101.05, QED 0.68
Compound (SMILES): COc1ncc(-c2cc(OCCCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: MKDBAAMSXWKIHC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 710.76, ALogP 6.93, HBA 9, HBD 3, PSA 158.42, QED 0.09
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: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: CDK2/Cyclin E1 HERE Enzyme Activity Assay: CDK2/Cyclin E1 enzyme activity assays utilize full-length human CDK2 co-expressed as N-terminal GST-tagged protein with FLAG-Cyclin E1 in a baculovirus expression system (Cama Product Number 04-165). Assays are conducted in white 384-well polystyrene plates in a final reaction volume of 8 μL. CDK2/Cyclin E1 (0.25 nM) is incubated with compounds (40 nL serially diluted in DMSO) in the presence of ATP (50 μM or 1 mM) and 50 nM ULight-labeled eIF4E-binding protein 1 (THR37/46) peptide (PerkinElmer) in assay buffer (containing 50 mM HEPES pH 7.5, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, 0.05 mg/ml BSA, and 0.01% Tween 20) for 60 minutes at room temperature. The reactions are stopped by the addition of EDTA and Europium-labeled anti-phospho-4E-BP1 antibody (PerkinElmer), for a final concentration of 15 mM and 1.5 nM, respectively. HTRF signals are read after 1 hour at room temperature on a PHERAstar FS plate reader (BMG Labtech). Data is analyzed with IDBS XLFit and GraphPad Prism 5.0 software using a three or four parameter dose response curve to determine IC50 for each compound.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 525.94, ALogP 3.71, HBA 8, HBD 1, PSA 116.8, QED 0.54
Compound (SMILES): COc1cnc2c(-c3nc4cc(F)c5c(c4s3)C[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(C)cc2n1
InChIKey: SGYYQMJPGDIKMA-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 532.56, ALogP 5.01, HBA 10, HBD 1, PSA 121.24, QED 0.33
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: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R incubated for 1 hr by HTRF assay
Measurement: IC50 = 2893.5 nM (pChEMBL 5.539999961853027)
Descriptors: MW 450.99, ALogP 4.22, HBA 6, HBD 2, PSA 101.05, QED 0.68
Compound (SMILES): COc1ncc(-c2cc(OCCCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: MKDBAAMSXWKIHC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal His-tagged human recombinant HDAC8 (1 to 377 end residues) expressed in Sf9 cells using Ac-peptide as substrate incubated for 1 hr by plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 710.76, ALogP 6.93, HBA 9, HBD 3, PSA 158.42, QED 0.09
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: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA incubated for 1 hr by HTRF assay
Measurement: IC50 = 3224.5 nM (pChEMBL 5.489999771118164)
Descriptors: MW 450.99, ALogP 4.22, HBA 6, HBD 2, PSA 101.05, QED 0.68
Compound (SMILES): COc1ncc(-c2cc(OCCCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: MKDBAAMSXWKIHC-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 (1 to 347 end residues) expressed in Sf9 cells using Ac-peptide as substrate incubated for 1 hr by plate reader analysis
Measurement: IC50 = 3519 nM (pChEMBL 5.449999809265137)
Descriptors: MW 710.76, ALogP 6.93, HBA 9, HBD 3, PSA 158.42, QED 0.09
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: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of human BMX incubated for 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.99, ALogP 4.22, HBA 6, HBD 2, PSA 101.05, QED 0.68
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: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of human TEC incubated for 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.99, ALogP 4.22, HBA 6, HBD 2, PSA 101.05, QED 0.68
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: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK incubated for 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.99, ALogP 4.22, HBA 6, HBD 2, PSA 101.05, QED 0.68
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: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of human BLK incubated for 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.99, ALogP 4.22, HBA 6, HBD 2, PSA 101.05, QED 0.68
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR incubated for 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.99, ALogP 4.22, HBA 6, HBD 2, PSA 101.05, QED 0.68
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: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of human HCK incubated for 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.99, ALogP 4.22, HBA 6, HBD 2, PSA 101.05, QED 0.68
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: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human LYN incubated for 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.99, ALogP 4.22, HBA 6, HBD 2, PSA 101.05, QED 0.68
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: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human MET incubated for 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.99, ALogP 4.22, HBA 6, HBD 2, PSA 101.05, QED 0.68
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2ccn[nH]2)c1
InChIKey: LNQQKICDVHLWAQ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 313.36, ALogP 1.81, HBA 4, HBD 2, PSA 90.98, QED 0.83
Compound (SMILES): O=C1c2cc(F)ccc2[C@]2(CCN(Cc3ccc(F)cc3)C2=O)N1Cc1cc2ccncc2[nH]1
InChIKey: FGTPUWMSONSYAL-SANMLTNESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 458.47, ALogP 4.12, HBA 3, HBD 1, PSA 69.3, QED 0.5
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(-n4cccn4)cc3)c2n1
InChIKey: OIXBVTLTVSJKSE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 805.6 nM (pChEMBL 6.090000152587891)
Descriptors: MW 451.49, ALogP 3.37, HBA 9, HBD 0, PSA 100.61, QED 0.39
Compound (SMILES): CO[C@@]1(C)[C@H](OC(C)=O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: AFNWFGPOONIADC-HBFSDRIKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 390.39, ALogP 2.12, HBA 8, HBD 1, PSA 108.36, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2CCCC[C@@H]2c2ccccc2)cnc1C
InChIKey: HPDKWYHFUOIJDJ-GOSISDBHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 337.42, ALogP 3.39, HBA 3, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): COc1cc(-c2nc(C(F)(F)F)cn2C(C)C)ccc1Cn1c(=O)ccc2cnc(-c3c(OC)ncnc3C3CC3)nc21
InChIKey: GWYPCQRWKKRPJW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 591.59, ALogP 5.65, HBA 10, HBD 0, PSA 109.84, QED 0.23
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)c(F)c(O)c(C)c3O[C@@H]21
InChIKey: SOWVMQVXKBLHPZ-RYRKJORJSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 366.34, ALogP 1.69, HBA 7, HBD 2, PSA 102.29, QED 0.73
Compound (SMILES): CNC(=N)Nc1ncc(CN2C(=O)c3cc(F)ccc3C2C(=O)NCc2ccc(F)cc2)s1
InChIKey: NBBBWNYOLQKFCM-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 470.51, ALogP 3, HBA 5, HBD 4, PSA 110.21, QED 0.33