lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)cc3)c2cc1OC.Cl
InChIKey: OKRHWLIXUPMNHL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNF-alpha induced NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by TNF-alpha addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.76, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2nc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(OC)c3)ncc2Cl)cc1Cl
InChIKey: PWTPVSWTQCIBGE-IYBDPMFKSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild type FGFR2 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 542.47, ALogP 5.59, HBA 8, HBD 4, PSA 103.44, QED 0.27
Compound (SMILES): O=C(Cc1nnn[nH]1)NCCc1ccccc1
InChIKey: IGPVTXOEQKVWEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 231.26, ALogP 0.1, HBA 4, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): CN1C2CC1CN(c1ccc(Nc3ncc4ccn(CC5CCOC5)c4n3)cc1)C2
InChIKey: KPRFYHZEMHWPGX-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.52, ALogP 3.1, HBA 7, HBD 1, PSA 58.45, QED 0.71
Compound (SMILES): CC[C@@H](c1cn(-c2ccc(C(=O)OC)cc2)nn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: WQHWXGCEKKRZRH-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 580.43, ALogP 4.78, HBA 11, HBD 0, PSA 118.95, QED 0.24
Compound (SMILES): CCCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: DDLLLFZKKYPROE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal FLAG tagged full length human recombinant HDAC2 (1 to 488 end residues) expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 515.66, ALogP 3.75, HBA 5, HBD 3, PSA 93.78, QED 0.24
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3nc4cc(Cl)ccc4o3)C[C@@H]2C)c1
InChIKey: WSFZJZALHUICKW-INIZCTEOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]SB-674042 from recombinant human OX1R extracted from HEK293T membrane by radioligand binding assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): CCCN(CCO)c1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@@H]4COC[C@H]4O)ccc3OC)c12
InChIKey: APBSVHKBQUFYLP-FYYLOGMGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) using BFC substrate incubated for 30 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 520.63, ALogP 2.28, HBA 10, HBD 4, PSA 130.92, QED 0.24
Compound (SMILES): O=c1c(NCCc2cccc(F)c2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: STVHTXVRTACVST-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Negative allosteric modulation of CD-1 mouse CB1 receptor extracted from cerebellum membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 344.77, ALogP 3.47, HBA 4, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3cccc(-c4cn(-c5ccc(S(N)(=O)=O)cc5)nn4)c3)cc2C(F)(F)F)CC1
InChIKey: UOXFERKBZGMAJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 613.67, ALogP 3.99, HBA 8, HBD 2, PSA 126.45, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: KXSXEHJQKDOLTD-HZKWGWTGSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of human eGFP tagged Cav2.2 channel transfected in HEK293T cells co-expressed with human GABAB receptor assessed as inhibition of Cav2.2-mediated Ba2+ current by whole-cell patch clamp assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 2455.79
Compound (SMILES): CCOc1ccc2c(c1)OCC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)=C2
InChIKey: OYKKTSRSBJNQIN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 371.39, ALogP 3.12, HBA 5, HBD 1, PSA 89.21, QED 0.84
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc3ccccc3n2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: LFBQMFKYJNIITN-XODNFHPESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 5899 nM (pChEMBL 5.230000019073486)
Descriptors: MW 529.02, ALogP 4.73, HBA 6, HBD 2, PSA 114.51, QED 0.2
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3ccc(F)cc3)cc12
InChIKey: KNKPPRHSHGDZBX-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 455.53, ALogP 4.1, HBA 4, HBD 4, PSA 103.45, QED 0.2
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1-c1cccc(CN(C)C)c1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: NFGBLTRSLXBEKH-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 533.59, ALogP 4.62, HBA 10, HBD 2, PSA 136.19, QED 0.31
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2cnn(-c3ccc(S(N)(=O)=O)cc3)c2-c2ccccc2)cc1
InChIKey: MXLXCMKBWPBWPZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 505.56, ALogP 4.01, HBA 7, HBD 3, PSA 145.41, QED 0.32
Compound (SMILES): Cc1ccc(Nc2ncc(C3CCN(C)CC3)c(N[C@H]3CC[C@H](O)CC3)n2)cc1
InChIKey: GUTSDMYTJIMAIH-KESTWPANSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 395.55, ALogP 4.05, HBA 6, HBD 3, PSA 73.31, QED 0.71
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: OFZLWCJPSURMOO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 417.48, ALogP 4.2, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(NC(C)=O)c(C)c2)n1
InChIKey: NSYVJZVPUAYCFT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged recombinant ARK1C3 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 359.45, ALogP 2.96, HBA 5, HBD 2, PSA 91.92, QED 0.45
Compound (SMILES): F[C@H]1CCNC[C@@H]1Nc1cccc(-c2cnc3cc(-c4ncc[nH]4)ccn23)n1
InChIKey: GJMNFLBPIHSIRV-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 377.43, ALogP 2.9, HBA 6, HBD 3, PSA 82.93, QED 0.51
Compound (SMILES): CCn1/c(=N/S(=O)(=O)c2ccc(O)c(C(=O)N3CCC(N)CC3)c2)sc2c(Cl)ccc(O)c21
InChIKey: DIYOMVIXJILUKO-FLFQWRMESA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of MANT-GDP loaded Kras G12D mutant (1 to 169 residues) (unknown origin)/SOS1 (546 to 1049 residues) (unknown origin) protein-protein interaction measured for 1.5 hrs in presence of GTPgammaS by fluorescence based nucleotide exchange assay
Measurement: IC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 511.03, ALogP 2.64, HBA 8, HBD 3, PSA 138.22, QED 0.49
Compound (SMILES): [2H]C([2H])([2H])c1cc(C#N)cc(C([2H])([2H])[2H])c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: ZTRXHQCTETXYCC-WFGJKAKNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 15 to 45 mins by
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.69, ALogP 4.7, HBA 9, HBD 2, PSA 134.23, QED 0.34
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCCNC(=N)N)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2[C@@H](C)O)cc1
InChIKey: WYRPWURZGZMBJK-XHABJPAQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 780.12, ALogP 2.28, HBA 7, HBD 9, PSA 205.38, QED 0.04
Compound (SMILES): COCC(N)c1cncc(NC(=O)c2c(N)ncn(-c3c(Cl)cc(C(F)F)cc3Cl)c2=O)c1
InChIKey: UPZRPUKDUQZNPI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Nanoluc-GSK2beta (unknown origin) expressed in HEK293 cells measured after overnight incubation by NanoBRET- cellular assay
Measurement: IC50 = 146.6 nM (pChEMBL 6.829999923706055)
Descriptors: MW 499.31, ALogP 3.35, HBA 8, HBD 3, PSA 138.15, QED 0.45
Compound (SMILES): Cc1oc(CN(C)C(=O)C2=Cc3cc(F)ccc3OC2)cc1C(=O)O
InChIKey: OROQSZFBFQUZJC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 345.33, ALogP 2.86, HBA 4, HBD 1, PSA 79.98, QED 0.92
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCO)cc1
InChIKey: JKUYVDKCUJFPCY-RNIMAKJVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 752.98, ALogP 1.51, HBA 8, HBD 7, PSA 172.94, QED 0.09
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: HKDUWRRLEDNORE-QDPGVEIFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by Qpatch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.63, ALogP 3.88, HBA 6, HBD 2, PSA 77.93, QED 0.55
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3cccc(C(F)(F)F)c3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LFBPMRQLXJMBCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 531.52, ALogP 4.86, HBA 6, HBD 3, PSA 128.34, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1nnc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)o1
InChIKey: RVFYSKPWTNJSFQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 13530 nM (pChEMBL 4.869999885559082)
Descriptors: MW 489.96, ALogP 5.21, HBA 7, HBD 0, PSA 88.54, QED 0.26
Compound (SMILES): CC(C)c1cccc(OCCCCCOc2cccc(C(C)C)cc2=O)c(=O)c1
InChIKey: FFUJCVKWXJMNDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA-VA incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 31600 nM (pChEMBL 4.5)
Descriptors: MW 396.53, ALogP 5.28, HBA 4, HBD 0, PSA 52.6, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc(C(F)(F)F)c1
InChIKey: FIBDKSNIENIGEX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal His6-tagged human KIT T670I mutant (551 to 934 residues) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 5034 nM (pChEMBL 5.300000190734863)
Descriptors: MW 489.46, ALogP 4.83, HBA 5, HBD 2, PSA 88.39, QED 0.32
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3ccc(C)cc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: QNNAZUQZVCUGMA-XRUXVDJSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 457.54, ALogP 2.28, HBA 7, HBD 3, PSA 133.96, QED 0.48
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(Br)cc2O)c(SCc2ccccc2)cc1Cl
InChIKey: CZJLZWUPEVCDNT-OPEKNORGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 554.88, ALogP 4.51, HBA 6, HBD 3, PSA 121.85, QED 0.23
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCCNC(=N)N)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2Cc2c[nH]cn2)cc1
InChIKey: HLNBBRSQQMCGMI-IGMOWHQGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 816.16, ALogP 2.86, HBA 7, HBD 9, PSA 213.83, QED 0.04
Compound (SMILES): CNC(=O)c1ccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)cc1
InChIKey: GKUPRYOZMOVPPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 385.43, ALogP 4.03, HBA 4, HBD 3, PSA 88.05, QED 0.5
Compound (SMILES): O=C(Oc1cccccc1=O)C12CC3CC(CC(C3)C1)C2
InChIKey: NKRFBYYUQMXLNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA-VA incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 85600 nM (pChEMBL 4.070000171661377)
Descriptors: MW 284.36, ALogP 3.17, HBA 3, HBD 0, PSA 43.37, QED 0.78
Compound (SMILES): Oc1ccccc1CN1CCC2(CC1)CC(CCc1ccccc1)CCO2
InChIKey: YBHIJVAASMDUIS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]unlike-ifenprodil from human recombinant GluN2B NMDA receptor expressed in mouse LTK- assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 365.52, ALogP 4.79, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): c1cc2c(cc1C1CCOC3(CCN(CC4CCCCC4)CC3)C1)CCO2
InChIKey: VJMVPQVUJZDQLG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]unlike-ifenprodil from human recombinant GluN2B NMDA receptor expressed in mouse LTK- assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 369.55, ALogP 4.93, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): CN(C)C(=O)c1nccc(Nc2c(NC3CCCCC3)c(=O)c2=O)c1O
InChIKey: VBBZXMLXQJHBIU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human Th17 cells assessed as inhibition of CCL20-induced chemotactic migration preincubated for 30 mins followed by CCL20 addition measured after 1 hr by CyQUANT dye based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 1.57, HBA 7, HBD 3, PSA 111.63, QED 0.7
Compound (SMILES): C[C@H]1CN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(C(C)(C)C)c4)n3)n2)C[C@H](C)O1
InChIKey: ZAOSGNPEASBQMT-IRXDYDNUSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 496.64, ALogP 3.74, HBA 8, HBD 2, PSA 101.38, QED 0.54
Compound (SMILES): C/C(=N\OCc1cn(Cc2ccccc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: QOOPOZIYVLQXIV-MFKUBSTISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 302.5 nM (pChEMBL 6.519999980926514)
Descriptors: MW 466.53, ALogP 1.8, HBA 10, HBD 1, PSA 143.17, QED 0.31
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)NCc1ccc(C(=O)O)cc1)CO2
InChIKey: MUBAHYWKXAFUAJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 353.37, ALogP 2.88, HBA 4, HBD 2, PSA 84.86, QED 0.83
Compound (SMILES): CC(C)c1cccc(=O)c(OCc2ccccc2C(F)(F)F)c1
InChIKey: OYKUTWQHMNBITQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA-VA incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 83500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 322.33, ALogP 4.77, HBA 2, HBD 0, PSA 26.3, QED 0.81
Compound (SMILES): Cl.O=C(Nc1cnn(-c2cccc(C(=O)NC3CCNCC3)c2)c1)Nc1cccc2ccccc12
InChIKey: JETJKERZZCRLQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 454.53, ALogP 4.15, HBA 5, HBD 4, PSA 100.08, QED 0.36
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccncc4)c3)cs2)c1
InChIKey: JETBPGYKVVHQEO-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 481.56, ALogP 2.85, HBA 8, HBD 2, PSA 123.05, QED 0.42
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCCCCC(=O)NO
InChIKey: CETKOMOGHDMIDR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human HDAC1 (1 to 482 residues) extracted from baculovirus expression system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.55, ALogP 4.89, HBA 5, HBD 3, PSA 83.48, QED 0.23
Compound (SMILES): CC#CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)C2CC2)cn1
InChIKey: JLNAZAXGWJVJEC-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of Aurora Kinase C (unknown origin) by mobility shift assay
Measurement: IC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 437.53, ALogP 2.46, HBA 7, HBD 2, PSA 113.14, QED 0.55
Compound (SMILES): CC(C)Oc1ccn2c(-c3cncc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: URQYLJGETRDXIE-GJZGRUSLSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 370.43, ALogP 2.69, HBA 7, HBD 2, PSA 76.37, QED 0.72
Compound (SMILES): C=C(C)CNC(=O)c1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: MKLZADBVLSYJCS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 425.49, ALogP 4.98, HBA 4, HBD 3, PSA 88.05, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)cc1
InChIKey: AOPCSVWCNQOHJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 478.49, ALogP 3.74, HBA 7, HBD 3, PSA 162.25, QED 0.28
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)ncc2C2CCN(CC3CCC(F)(F)CC3)CC2)CC1
InChIKey: AIFDWRDRQUXCAZ-HCGLCNNCSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 567.65, ALogP 6.96, HBA 6, HBD 3, PSA 73.31, QED 0.31
Compound (SMILES): FC(F)Oc1ccn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2c1
InChIKey: VBVMZSHPPUKQDJ-AAEUAGOBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 363.34, ALogP 2.72, HBA 6, HBD 2, PSA 63.48, QED 0.73
Compound (SMILES): CN1CCN(Cc2ccc(-c3cc([C@H]4CC[C@H](O)CC4)n4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: RLORINWEAQOMDU-PGWJBFNOSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 632.65, ALogP 6.94, HBA 7, HBD 2, PSA 68.93, QED 0.22
Compound (SMILES): CCc1cccc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)c1
InChIKey: JPIUJNJTRLTXHD-KESTWPANSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 395.55, ALogP 3.97, HBA 6, HBD 4, PSA 82.1, QED 0.59
Compound (SMILES): CC(C)(NC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O)C(=O)O
InChIKey: LZUQIZNRJXFSNH-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-terminal His6-tagged recombinant human AspH (315 to 758 residues) extracted from Escherichia coli BL21 (DE3) cells using hFX-CP/2-OG as substrate by SPE-MS analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 360.37, ALogP 1.14, HBA 6, HBD 3, PSA 117.86, QED 0.71
Compound (SMILES): Clc1ccc(C(c2ccccc2)N2CCN(Cc3nnc(-c4ccccc4)o3)CC2)cc1
InChIKey: WIXDXADAEPTSBM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 444.97, ALogP 5.3, HBA 5, HBD 0, PSA 45.4, QED 0.4
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c(Br)c1Br)c1cccc(Cl)c1
InChIKey: MHRIBWBSMFZDCZ-SNAWJCMRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.5, ALogP 5.17, HBA 3, HBD 2, PSA 57.53, QED 0.4
Compound (SMILES): O=C(Nc1ccc(C2CCC(F)(F)CC2)cc1)Nc1c[nH]c2ccc(Cl)cc12
InChIKey: KBADUNGUPYKWOD-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS (unknown origin) by pyrophosphatase-coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.86, ALogP 6.76, HBA 1, HBD 3, PSA 56.92, QED 0.44
Compound (SMILES): C#CCCC(=O)NCCCOc1ccc(C(=O)N[C@H](CC(=O)O)Cc2ccc(OCCCNc3cc(OC)ccn3)cc2)cc1
InChIKey: APSZGOIFSGXEFH-MHZLTWQESA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Competitive binding affinity to human Integrin alphaVbeta6 incubated for 1 hrs in presence of LPA of TGF-beta1 by ELISA based spectrophotometric analysis
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 616.72, ALogP 4.09, HBA 8, HBD 4, PSA 148.11, QED 0.11
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(CF)c(C)nc21
InChIKey: WYMHUHYVZWZYSY-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 preincubated with compound for 15 mins followed by ATP addition and measured after 60 mins ADP-GLO luminescent assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 359.36, ALogP 1.43, HBA 7, HBD 3, PSA 129.16, QED 0.65
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC(c2ccc(F)cc2)C1
InChIKey: IBRPAESJKLSSFT-GINXKRCJSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 681.67, ALogP 5, HBA 6, HBD 3, PSA 136.48, QED 0.3
Compound (SMILES): c1ccc(CCN(CCc2ccc3nc[nH]c3c2)CC2CC2)cc1
InChIKey: POSRAUVDTKPFLA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human MOR by radioligand binding assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 319.45, ALogP 4.06, HBA 2, HBD 1, PSA 31.92, QED 0.68
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3[nH]c(C4CC4)nc3C)oc12
InChIKey: RNVAHSYTHREYLC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 10.01 nM (pChEMBL 8)
Descriptors: MW 541.62, ALogP 7.15, HBA 6, HBD 2, PSA 93.28, QED 0.24
Compound (SMILES): Cn1cc(-c2cc3ncccc3c(-c3ccc(N4CC5CC(C4)N5C(=O)Cc4cccc(Cl)c4)nc3)n2)cn1
InChIKey: WMYGUGLCHABNIO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET M918T mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 536.04, ALogP 4.78, HBA 7, HBD 0, PSA 80.04, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c([N+](=O)[O-])cccc3c(=O)[nH]2)cc1
InChIKey: ODVNULDGCIKONH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (1 to 1014 residues) (unknown origin) incubated for 30 min in presence of NAD+ and DNA by enzymatic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 3.8, HBA 4, HBD 1, PSA 88.89, QED 0.57
Compound (SMILES): COc1ccc(F)cc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)s1
InChIKey: FLTPBFLCVDQLPM-SNVBAGLBSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Partial agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 338.36, ALogP 1.7, HBA 5, HBD 3, PSA 101.65, QED 0.74
Compound (SMILES): C=C(COC)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: XGLCIUBPXXLOCE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 548.6, ALogP 5.11, HBA 8, HBD 2, PSA 133.73, QED 0.24
Compound (SMILES): CC[C@@H](c1cc(-c2ccc(N)nc2)ccn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O
InChIKey: YRLUYIQBVFUUHF-QFIPXVFZSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of FXIIa (unknown origin) using H-D-ProPhe-Arg-pNA.2HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 514.98, ALogP 4.19, HBA 10, HBD 1, PSA 126.63, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 4912 nM (pChEMBL 5.309999942779541)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): CCn1c(N[C@@H]2CCN(C(=O)c3ccc(-c4ccccc4)cn3)C2)nc(C2CC2)c(Cl)c1=O
InChIKey: HHARCTVDZIAPSF-LJQANCHMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant human PDE4D catalytic domain expressed in Escherichia coli using cAMP as substate incubated for 10 mins by chemiluminescence based analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 463.97, ALogP 4.18, HBA 6, HBD 1, PSA 80.12, QED 0.59
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1C(=O)NC1CCCC1
InChIKey: RNYGYAXMBBLZOI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of N-terminal GST-tagged recombinant human TYRO3 (455 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 354.46, ALogP 2.12, HBA 6, HBD 3, PSA 97.86, QED 0.78
Compound (SMILES): NS(=O)(=O)c1nc2cc(F)c(F)cc2s1
InChIKey: NHQVYALNXSOQQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA IV assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 250.25, ALogP 1.22, HBA 4, HBD 1, PSA 73.05, QED 0.83
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)B(O)OCC2
InChIKey: LECBJPBIQDAZME-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 450.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 300.1
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2scc(-c3ccc(F)cc3)c2c1=O
InChIKey: SMFVVAPPTMEMEP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 469.54, ALogP 5.32, HBA 6, HBD 1, PSA 63.99, QED 0.23
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(/C=N/N3CCCC3)cc2)cc1)C(=O)NO
InChIKey: RCPSEYRIHQUCIH-COATZDGTSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using nootkatone as substrate preincubated for 5 mins followed by substrate addition ande measured after 120 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.5, ALogP 1.5, HBA 6, HBD 4, PSA 114.26, QED 0.24
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCn4cc(CCCCN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: OEXXMASDUSIXLT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 767.84, ALogP 2.36, HBA 14, HBD 4, PSA 210.21, QED 0.04
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4cnn(C(C)C)c4)CC3)C2)C1
InChIKey: JLTBWCHYAXZXNQ-OAQYLSRUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Modulatory activity at M2 receptor (unknown origin) expressed in CHO-K1 cells assessed as cAMP production by TR-FRET analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.59, ALogP 3.8, HBA 7, HBD 0, PSA 66.73, QED 0.66
Compound (SMILES): COc1ccc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)cc1OC
InChIKey: JGMTXUHWORNECO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 544.61, ALogP 2.08, HBA 8, HBD 3, PSA 171.12, QED 0.39
Compound (SMILES): O=C1S/C(=C\c2c[nH]c3ccccc23)C(=O)N1c1csc(Nc2ccccc2)n1
InChIKey: XXLFDXWVPBNPQA-YVLHZVERSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured after 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 418.5, ALogP 5.61, HBA 6, HBD 2, PSA 78.09, QED 0.42
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(-c3ccccn3)cs2)c1
InChIKey: TVAYBYCDTFCBBD-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of DHX9 in human PBMC assessed as target engagement by measuring circBRIP1 incubated for 24 hrs by Taqman qPCR analysis
Measurement: EC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 373.46, ALogP 3.43, HBA 5, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): Cc1c(CN2CCC(C(=O)N3CCCC3C(=O)NO)CC2)cccc1-c1ccccc1
InChIKey: UTMIJRQQBSSTJN-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Binding affinity to Escherichia coli LpxC assessed as dissociation constant by SPR analysis
Measurement: Kd = 0.873 nM (pChEMBL 9.0600004196167)
Descriptors: MW 421.54, ALogP 3.37, HBA 4, HBD 2, PSA 72.88, QED 0.57
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4c(F)cccc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: YLUDEXOYZZSKIW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR M766_A767Ins ASV mutant in patient-derived human LXF 2478 cells by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 448.41, ALogP 3.84, HBA 6, HBD 0, PSA 76.8, QED 0.44
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2cnn(-c3ccc(S(N)(=O)=O)cc3)c2-c2ccc(OC)cc2)cc1
InChIKey: VAHSIDFJIWDODQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 535.58, ALogP 4.02, HBA 8, HBD 3, PSA 154.64, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cccc(C(C)C)cc2=O)cc1
InChIKey: YOUJHCYSZQUDTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA-VA incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 318.39, ALogP 3.25, HBA 4, HBD 0, PSA 60.44, QED 0.81
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)c(Cl)c2)cc1
InChIKey: YFVCOTJEJSKXMH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 514.79, ALogP 8.12, HBA 4, HBD 1, PSA 72.56, QED 0.27
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)[C@@H]1CC(=O)N(C[C@@H]2CCCNC2)C1
InChIKey: RBZIYGFPUJDENM-VQIMIIECSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cells assessed as cAMP accumulation incubated for 30 mins in presence of forskolin by TR-FRET assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 479.97, ALogP 3.84, HBA 6, HBD 2, PSA 100.36, QED 0.56
Compound (SMILES): CCc1ccc(N2CCN(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)C2=O)cc1
InChIKey: MKJZSJQTSMZMLA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused human PPAR-gamma transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 1292 nM (pChEMBL 5.889999866485596)
Descriptors: MW 410.51, ALogP 4.55, HBA 3, HBD 1, PSA 70.08, QED 0.73
Compound (SMILES): CC#CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N4CCOCC4)c[nH]3)s2)C2CC2)cn1
InChIKey: WYEWZKIVWRKJLX-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of Aurora Kinase C (unknown origin) by mobility shift assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 479.57, ALogP 2.23, HBA 8, HBD 2, PSA 122.37, QED 0.5
Compound (SMILES): OB1OCCc2ccc(NC(=S)Nc3ccccc3)cc21
InChIKey: AYGYVEJRZONADM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 311.7 nM (pChEMBL 6.510000228881836)
Descriptors: MW 298.18
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCCNC(=N)N)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2[C@@H](C)O)cc1
InChIKey: SPRLCVITIFYMRL-IOVVEOIZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 750.1, ALogP 2.91, HBA 6, HBD 8, PSA 185.15, QED 0.05
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)cc1
InChIKey: LSHPYOPNMOPGEM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 7725 nM (pChEMBL 5.110000133514404)
Descriptors: MW 518.58, ALogP 6.27, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): CC#CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N4CCC4)c[nH]3)s2)C2CC2)cn1
InChIKey: NFKXMOQNMWNFQO-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of Aurora Kinase C (unknown origin) by mobility shift assay
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 449.54, ALogP 2.6, HBA 7, HBD 2, PSA 113.14, QED 0.54
Compound (SMILES): C=CC(=O)N1CCc2cc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c(C(N)=O)c4cnc(C)cn34)ccc2C1
InChIKey: UHKYETZWNCDIHN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 544.62, ALogP 5.04, HBA 7, HBD 1, PSA 115.71, QED 0.3
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)-c1cnn(c1)CCCCC(=O)N2
InChIKey: QBSRFYMGIBTAGG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR 19del/T790M/C797S mutant (668 to end residues) extracted from Sf9 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.57, ALogP 3.21, HBA 9, HBD 2, PSA 100.44, QED 0.59
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: ZCYVHRJTZKPWLB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 399.54, ALogP 4.33, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4ccn(C5CCCC5)c4n3)cc2)CC1
InChIKey: HFCSMQAOVWXDEK-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 404.56, ALogP 4.82, HBA 6, HBD 1, PSA 49.22, QED 0.66
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc4occc4c3)[nH]2)cc1
InChIKey: UTFCNHCLOGQHOY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.49, ALogP 4.59, HBA 5, HBD 4, PSA 126.04, QED 0.28
Compound (SMILES): CCNNC(=O)c1cc(F)c(CN2c3ccccc3Sc3cccnc32)cc1F
InChIKey: AFPSZNDLDYDGQB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.46, ALogP 4.42, HBA 5, HBD 2, PSA 57.26, QED 0.61
Compound (SMILES): CSc1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)c1
InChIKey: DGWRWHPVQMPIRR-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 398.51, ALogP 4.46, HBA 4, HBD 2, PSA 75.27, QED 0.6
Compound (SMILES): COc1cc(-c2cc(-c3cnn(C4CCOCC4)c3)cnc2N)cc2c1C(=O)N(C1CC1)CC2
InChIKey: LMCSJLCAXYWGAC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of recombinant human SIK3 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 459.55, ALogP 3.72, HBA 7, HBD 1, PSA 95.5, QED 0.62