lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: FMOJYHPHLAZCBS-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant GST-tagged Lp-PLA2 (47 to 429 residues) expressed in Escherichia coli Rosetta(DE3) pLysS using 2-thio-PAF as substrate preincubated for 30 min followed by substrate addition measured every minute for 10 mins by DNTB reagent based assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 497.84, ALogP 5.73, HBA 6, HBD 1, PSA 122.33, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC4CC(=O)N(c5ccc(F)cc5)C4)cc3)nc2n(CCC)c1=O
InChIKey: NGANUIJYSLZPQI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 519.58, ALogP 3.94, HBA 7, HBD 1, PSA 102.22, QED 0.36
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: ZNOPWIKMGUYUCG-FOOUNLHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma counting
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 2201.46
Compound (SMILES): CCCc1nc2ccc(-c3ccccc3Cl)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: XIFDQXQCWHXVIY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4 fused human PPARgamma LBD expressed in African green monkey COS7 cells after 42 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 481, ALogP 7.72, HBA 3, HBD 1, PSA 55.12, QED 0.26
Compound (SMILES): Cc1cc(COc2cc(C(=O)N3C[C@@H]4CCCN[C@@H]4C3)nn2-c2ccc(C#N)cc2)on1
InChIKey: MZNBHROWSGSIRC-LAUBAEHRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 432.48, ALogP 2.44, HBA 8, HBD 1, PSA 109.21, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)OCCCCc2ccc(N(CCCl)CCCl)cc2)cc1
InChIKey: RLLRNUKWHGJIBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 488.44, ALogP 4.19, HBA 5, HBD 2, PSA 101.73, QED 0.34
Compound (SMILES): CCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2s1
InChIKey: PUHNCOFJXJNUIS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at Gal4 fused full length human PPARgamma LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 427.55, ALogP 4.1, HBA 7, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): O=C1OC(c2ccc(F)cc2)CN1Cc1ccc(Cl)cc1Cl
InChIKey: VMQZAJINZSNMES-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid addition measured after 3 hrs by TLC analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 340.18, ALogP 4.83, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIKey: FZFSMBKULNQDSU-LVWGJNHUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 745.6 nM (pChEMBL 6.130000114440918)
Descriptors: MW 419.51, ALogP 2.91, HBA 4, HBD 1, PSA 92.83, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2cc3c(cn2)OCC(=O)N3)[C@H](c2ccccc2F)CO1
InChIKey: BIWXPKQNQLRCJF-ABAIWWIYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused MR LBD (unknown origin) expressed in human Huh7 cells assessed as inhibition of aldosterone-induced transcriptional activity after 3 hrs by luciferase reporter gene assay
Measurement: IC50 = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 343.36, ALogP 2.52, HBA 5, HBD 1, PSA 63.69, QED 0.91
Compound (SMILES): CC(=O)c1ccc(OCCCCCN2CCCC2)cc1O
InChIKey: HNTQVZIEPURAGJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 291.39, ALogP 3.24, HBA 4, HBD 1, PSA 49.77, QED 0.59
Compound (SMILES): Cc1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1.F[B-](F)(F)F
InChIKey: GEPQXJSCQZRDPR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 284.38, ALogP 4.79, HBA 0, HBD 0, PSA 3.88, QED 0.35
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cccnc3n2)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: FTVDTOCHOBOLGR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 583.63, ALogP 3.76, HBA 10, HBD 3, PSA 164.22, QED 0.26
Compound (SMILES): O=C1COc2ccc(CNC(=O)c3nc4scc(-c5ccc(C(F)(F)F)cc5)c4c(=O)[nH]3)cc2N1
InChIKey: GUEZUXNRTRXDAO-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 catalytic domain (99 to 269 residues) expressed in Escherichia coli using fluorogenic Mca-KPLGL-Dpa-AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 500.46, ALogP 3.93, HBA 6, HBD 3, PSA 113.18, QED 0.39
Compound (SMILES): Oc1cccc(C2C[C@H]3CC[C@H](C2)N3Cc2c(F)cccc2F)c1
InChIKey: XKWYPLMVLXFFCD-HZPDHXFCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 329.39, ALogP 4.58, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): Cc1ccc2nc(-c3cccs3)c(NCc3ccccc3)n2c1
InChIKey: PWURZQOPRPXQBP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 319.43, ALogP 4.98, HBA 4, HBD 1, PSA 29.33, QED 0.57
Compound (SMILES): COc1cc2ncnc(-n3nc(Nc4ccc(N5CCN(C)CC5)cc4)nc3N)c2cc1OC
InChIKey: LLKDXMWEDCTPCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl in human HeLa cells assessed as reduction in AKT phosphorylation at Ser 473 residues pre-incubated for 1 hr before preclustered anti-Axl antibody stimulation by Western blot analysis
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 461.53, ALogP 2.31, HBA 11, HBD 2, PSA 119.48, QED 0.44
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NC1CCCC1)c1nnnn1-c1cccc(OCc2ccccc2)c1
InChIKey: MFZMGKJFFPGEKX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 543.03, ALogP 5.7, HBA 7, HBD 3, PSA 117.95, QED 0.22
Compound (SMILES): C[C@@]1(/C=C/c2ccc(-c3cccc(F)c3)cn2)[C@H]2CC[C@@H]3COC(=O)[C@H]3[C@]2(C)CC[C@H]1OC(N)=O
InChIKey: OCVJIWVLYSINCQ-ZILSWMHTSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 478.56, ALogP 5.37, HBA 5, HBD 1, PSA 91.51, QED 0.6
Compound (SMILES): CN1C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: WKHVQSRBBNSFIQ-WUXKFAKNSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 784.92, ALogP 0.33, HBA 8, HBD 9, PSA 265.17, QED 0.07
Compound (SMILES): COCO[C@H]1C[C@H]2OC(C)(C)OC[C@]23[C@@H]2[C@@H](CC[C@]3(O)C1)[C@@]1(OCOC)CC[C@H](C#N)[C@@]1(C)C[C@H]2OCOC
InChIKey: AWRYXSTVVUNIQP-QCUZJPGCSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P07340
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 553.69, ALogP 3.36, HBA 10, HBD 1, PSA 117.86, QED 0.43
Compound (SMILES): Cc1cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)ccc1O.[Na+]
InChIKey: ITGLACLFCZNNIB-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 424.43, ALogP 3.05, HBA 7, HBD 4, PSA 146.79, QED 0.22
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccc(OC)c4)c(F)cc3F)cc1CC2
InChIKey: BBIZXFCENHJOBL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 541.55, ALogP 5.66, HBA 5, HBD 3, PSA 96.53, QED 0.29
Compound (SMILES): COc1ccc(-c2c(-c3ccc(C)cc3)[nH]c3ccc(N)cc3c2=O)cc1
InChIKey: ATFHABKUSCTSBE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 356.43, ALogP 4.76, HBA 3, HBD 2, PSA 68.11, QED 0.52
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(N[C@@H]4C[C@H]4c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RYCMKNGQAIESMF-OKLOZOLHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 3.93 nM (pChEMBL 8.40999984741211)
Descriptors: MW 473.4
Compound (SMILES): Cc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)F)sc2c1CCCC2
InChIKey: YAVAJABKDUUSRE-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 382.41, ALogP 4.69, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): O=c1cc(-c2cccc(Cl)c2Cl)oc2c1ccc1ccccc12
InChIKey: WDNHSGHWXOFHOH-UHFFFAOYSA-N
Target: Carboxylic ester hydrolase (SINGLE PROTEIN), Sus scrofa
UniProt: A0A286ZKB1
Assay: Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as substrate after 5 mins in presence of sodium taurocholate by spectrophotometric method
Measurement: IC50 = 10.85 nM (pChEMBL 7.960000038146973)
Descriptors: MW 341.19, ALogP 5.92, HBA 2, HBD 0, PSA 30.21, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(NCCCCN2CCC(Cc3ccccc3)CC2)cc1C(F)(F)F
InChIKey: HRRVURUUFUARFH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.49, ALogP 5.76, HBA 4, HBD 1, PSA 58.41, QED 0.31
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc(NC(C)C)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIKey: QBOPLHQHJDUIPC-BQYQJAHWSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human recombinant His-tagged FGFR4 cytoplasmic domain (781 to 1338 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 606.56, ALogP 4.68, HBA 8, HBD 1, PSA 103.37, QED 0.41
Compound (SMILES): C#CCSc1nc(Sc2ccccn2)c2nnn(Cc3ccccc3)c2n1
InChIKey: LNWCXLGWIWZJKY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 390.5, ALogP 3.54, HBA 8, HBD 0, PSA 69.38, QED 0.22
Compound (SMILES): O=C(O)COc1ccc2ccn(CCCOc3ccccc3)c2c1
InChIKey: GYMJJWHFFOIUSF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.36, ALogP 3.57, HBA 4, HBD 1, PSA 60.69, QED 0.64
Compound (SMILES): Cc1cnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2ccc(F)c(F)c2)C3)s1
InChIKey: RTFDREOWGVCAON-MHZLTWQESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone GS Red from human glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 570.62, ALogP 4.96, HBA 7, HBD 0, PSA 85.16, QED 0.32
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=S)Nc4cc(Br)cc(C(F)(F)F)c4)cc3)cc2n1
InChIKey: XLBQFFPUVVTFGK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 518.36, ALogP 6.47, HBA 4, HBD 3, PSA 75.86, QED 0.27
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccc(C(F)(F)F)cc4)c3)nc2n(CC)c1=O
InChIKey: IQRBGJJLFFGNON-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 470.46, ALogP 3.25, HBA 7, HBD 1, PSA 90.5, QED 0.45
Compound (SMILES): O=c1cc(-c2ccc(OS(=O)(=O)[O-])cc2)oc2cc(OS(=O)(=O)[O-])cc(OCc3ccc(-c4ccc(COc5cc(OS(=O)(=O)[O-])cc6oc(-c7ccc(OS(=O)(=O)[O-])cc7)cc(=O)c56)cc4)cc3)c12.[Na+].[Na+].[Na+].[Na+]
InChIKey: YMDLLXDVYBKMJZ-UHFFFAOYSA-J
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 1038.97
Compound (SMILES): COc1ccc(-n2nc3c(=O)[nH]c(C)cn3c2=O)cc1
InChIKey: QVDMTQVZFIZXQK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.26, ALogP 0.49, HBA 6, HBD 1, PSA 81.39, QED 0.74
Compound (SMILES): CCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cn2)n1
InChIKey: ZKGLIXSQQKFLED-HNNXBMFYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 435.47, ALogP 2.31, HBA 9, HBD 0, PSA 107.51, QED 0.44
Compound (SMILES): CCCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)N(c4cccc(C(=O)O)c4)N=C3C)o2)ccc1Cl
InChIKey: JEFRHYBFFMYEOR-ZHZULCJRSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 492.92, ALogP 5.67, HBA 6, HBD 1, PSA 109.41, QED 0.34
Compound (SMILES): CNC(=O)c1ccc2c(c1)OC[C@H](N1CCc3c(nn(Cc4ccccc4)c3Cl)C1=O)C(=O)N2C
InChIKey: CQFIBJVJOHYUIF-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propyl)amino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f]-[1,3,2]diazaborinin-4-ium-5-uide binding to human N-terminal GST/His-tagged RIPK1 (1 to 375 residues) expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 493.95, ALogP 2.37, HBA 6, HBD 1, PSA 96.77, QED 0.6
Compound (SMILES): CC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)cc1F
InChIKey: XVBVKVQHSZLGFZ-AWNIVKPZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 445.53, ALogP 6.08, HBA 3, HBD 2, PSA 60.77, QED 0.47
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)C1CC1c1ccc(F)c(F)c1)C(C)C)C(=O)OCC
InChIKey: SIBWDPMYVXQULW-LTLARIRFSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as increase in NFkappaB transactivation-mediated SEAP activity measured after 18 hrs by spectrophotometric method
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 539.58, ALogP 1.72, HBA 7, HBD 3, PSA 139.9, QED 0.31
Compound (SMILES): O=c1c2cc(F)c(N3CCOCC3)cc2nc2n1CC/C2=C\c1ccc(OCc2ccccc2)cc1O
InChIKey: HIHRBVRCNORIJN-KGENOOAVSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 56000 nM (pChEMBL 4.25)
Descriptors: MW 499.54, ALogP 4.6, HBA 7, HBD 1, PSA 76.82, QED 0.43
Compound (SMILES): O=C(c1cnc(-c2ccccc2)o1)N1CCN(C(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1
InChIKey: GCFHKOBAGGHUGR-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 506.39, ALogP 5.99, HBA 4, HBD 0, PSA 66.65, QED 0.34
Compound (SMILES): CCC(CC)c1ccc(Cl)c2nc(Oc3c(C)cc(Cl)cc3Cl)n(C)c12
InChIKey: PGJZMNXFKLCOSC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 411.76, ALogP 7.54, HBA 3, HBD 0, PSA 27.05, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2ccncc2c1
InChIKey: ZQOBGHCKTIESSE-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addition measured after 18 hrs by ELISA
Measurement: IC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 439.47, ALogP 4.82, HBA 5, HBD 2, PSA 89.55, QED 0.48
Compound (SMILES): Cc1nn(C)c2c1C(C(=O)Nc1ccc(C(=O)O)cc1)N(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)CC2
InChIKey: BUPWFWLFQOPPKP-BJMVGYQFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 546.98, ALogP 2.83, HBA 9, HBD 2, PSA 148.13, QED 0.35
Compound (SMILES): O=C1NC(=S)S/C1=C\c1csc(-c2ccccc2)n1
InChIKey: YQWJIZLABBVFMF-POHAHGRESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 304.42, ALogP 3.3, HBA 5, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): O=C1c2ccccc2NC(c2ccccc2F)N1CC1CCC(CN2C(=O)c3ccccc3NC2c2ccccc2F)CC1
InChIKey: OLKXFTAJYSCUOZ-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 592.69, ALogP 7.6, HBA 4, HBD 2, PSA 64.68, QED 0.24
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3ccc(Br)cc3)n2)CC1
InChIKey: YQBPFIQUWMGDGF-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 1076 nM (pChEMBL 5.96999979019165)
Descriptors: MW 597.78, ALogP 4.1, HBA 7, HBD 2, PSA 121.93, QED 0.4
Compound (SMILES): NC(=O)c1cccc(-c2ccc(OC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2F)c1
InChIKey: ZVKININMNUXUKG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 559.47, ALogP 5.59, HBA 5, HBD 2, PSA 87.9, QED 0.33
Compound (SMILES): O=C1NC(=S)S/C1=C\c1csc(-c2ccccc2O)n1
InChIKey: LDAUYPSAOYYXKW-YHYXMXQVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 320.42, ALogP 3, HBA 6, HBD 2, PSA 62.22, QED 0.66
Compound (SMILES): O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(F)cc3C(F)(F)F)sc3cc(O)ccc23)cc1
InChIKey: QANGTFQUBXZHNJ-XCVCLJGOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 474.43, ALogP 7.32, HBA 4, HBD 2, PSA 66.76, QED 0.23
Compound (SMILES): COC(=O)CCc1nc(SCc2c(F)cccc2F)n(-c2ccc(F)cc2)c1N(C)c1ccc(OC)c(OC)c1
InChIKey: GYOAXIGPIFOLQA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 1113 nM (pChEMBL 5.949999809265137)
Descriptors: MW 571.62, ALogP 6.47, HBA 8, HBD 0, PSA 65.82, QED 0.15
Compound (SMILES): N/C(=N\O)c1ccc(/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: AOBLBOTVDMXOTO-OWOJBTEDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 substrate by fluorescence assay
Measurement: IC50 = 739.11 nM (pChEMBL 6.130000114440918)
Descriptors: MW 270.29, ALogP 2.36, HBA 4, HBD 4, PSA 99.07, QED 0.17
Compound (SMILES): Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)c3cc(C4CC4)n[nH]3)C2)n1
InChIKey: WCOMCPYVSHGEPF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 376.46, ALogP 3.02, HBA 5, HBD 1, PSA 79.7, QED 0.76
Compound (SMILES): Sc1ccnc2cccnc12
InChIKey: SGHZZKBRDXCNBN-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 162.22, ALogP 1.92, HBA 3, HBD 1, PSA 25.78, QED 0.6
Compound (SMILES): NC(=O)c1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4nccc4n3)cc2)cc1O
InChIKey: YJEOOALTTQPMKQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 436.48, ALogP 3.87, HBA 7, HBD 3, PSA 118.43, QED 0.37
Compound (SMILES): CCc1cc2ccc1CCOC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(c1)CN(C)C(=O)[C@@H]2Nc1cccc(C(N)=O)c1
InChIKey: KZSYSYPLRUUKEU-MUUNZHRXSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 592.72, ALogP 4.45, HBA 7, HBD 3, PSA 147.9, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(c1ccccc1)c1ccccc1)CP(=O)(O)[C@@H](N)CCc1ccccc1)C(N)=O
InChIKey: KFHOCODEDHRRMQ-CCNCKIRNSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 31212 nM (pChEMBL 4.510000228881836)
Descriptors: MW 563.68, ALogP 5.03, HBA 4, HBD 4, PSA 135.51, QED 0.19
Compound (SMILES): NC(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2O)cc1
InChIKey: KDDUWUFMHYRXPX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 496.55, ALogP 4.76, HBA 7, HBD 3, PSA 131.33, QED 0.3
Compound (SMILES): O=[N+]([O-])c1cc(Nc2nc(-c3ccccc3)nc3ccccc23)ccc1O
InChIKey: HUILBFJFGUWXGF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 (unknown origin) ATPase activity expressed in baculovirus infected high five cell membranes by ascorbic acid/ammonia molybdate reaction-based colorimetric analysis
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 358.36, ALogP 4.65, HBA 6, HBD 2, PSA 101.18, QED 0.31
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(C#CCC3CCCC3)c3c(N)ncnc32)C1
InChIKey: LRBVSBBUJNACCD-MRXNPFEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 378.48, ALogP 2.69, HBA 6, HBD 1, PSA 89.93, QED 0.66
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ccc(-c2cccc(C(=O)O)c2)cc1NC(=O)Nc1ccccc1
InChIKey: IYAFTDWPDPCALL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 480.56, ALogP 7.79, HBA 3, HBD 3, PSA 87.66, QED 0.26
Compound (SMILES): O=C(NCCNc1ccc(-n2cccn2)nn1)c1ccccc1
InChIKey: DNTXQMLWOVZHSZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 13850 nM (pChEMBL 4.860000133514404)
Descriptors: MW 308.35, ALogP 1.5, HBA 6, HBD 2, PSA 84.73, QED 0.67
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O
InChIKey: IVZKZONQVYTCKC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human Carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 402.5, ALogP 2.37, HBA 6, HBD 1, PSA 106.25, QED 0.71
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: SZLRYNWIWOWVSN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 359.44, ALogP 2.08, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): CC(C)(C)c1nn2cc(Cl)ccc2c1Cc1cccc(C(=O)O)n1
InChIKey: GTRIWBXKXBBKLV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 343.81, ALogP 3.97, HBA 4, HBD 1, PSA 67.49, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1ccc(S(N)(=O)=O)cc1)CC2
InChIKey: SBTZWOUSCGFJJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 452.53, ALogP 3.14, HBA 5, HBD 1, PSA 98.93, QED 0.64
Compound (SMILES): CCCc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: DHZKWLKOBNXRLI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 15 mins followed by fluorometric substrate/heme addition for 15 mins subsequently incubated with arachidonic acid for 2 mins by fluorescence analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 412.3, ALogP 6.09, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): C=CC(C)(C)c1cc(O)c(O)c2c(=O)c3cc4c(c(O)c3oc12)OC(C)(C)C=C4
InChIKey: CDLSCSXOZKFNDL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B pre-incubated for 10 mins before pnitrophenyl phosphate substrate addition and measured every 30 secs for 10 mins
Measurement: IC50 = 49400 nM (pChEMBL 4.309999942779541)
Descriptors: MW 394.42, ALogP 4.71, HBA 6, HBD 3, PSA 100.13, QED 0.33
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)nc1OCc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OOQICVDBJNBRLD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 513.64, ALogP 4.89, HBA 5, HBD 2, PSA 97.39, QED 0.42
Compound (SMILES): CN(C(=O)C#Cc1ccccc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: YBHBSMBPZSOTJE-NMZVVFAJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 = 0.0799 nM (pChEMBL 10.100000381469727)
Descriptors: MW 500.6, ALogP 2.33, HBA 6, HBD 3, PSA 93.47, QED 0.56
Compound (SMILES): O=C(Nc1cccc(CNc2nc3ccc(OCCN4CCOCC4)cc3s2)c1)c1ccc(Cl)cc1
InChIKey: QRIJSJOUHIQLEJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human N-terminal GST-tagged Aurora B expressed in baculovirus infected Sf9 cells using myelin basic protein as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 523.06, ALogP 5.53, HBA 7, HBD 2, PSA 75.72, QED 0.3
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)[C@H]1CCCN1c1ccc(-n2ccnc2)cc1
InChIKey: NKGJSYNBNHQSCL-RUZDIDTESA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293-STF3A cells assessed as inhibition of Wnt signaling by measuring decrease in beta-catenin-mediated transcriptional activity after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 408.51, ALogP 5.15, HBA 4, HBD 1, PSA 50.16, QED 0.5
Compound (SMILES): O=Cc1ccccc1OCc1cn(Cc2ccc3c(c2)C(=O)c2ccccc2C3=O)nn1
InChIKey: CUROEKQQLQMJCC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid levels using xanthine as substrate after 120 mins by spectrophotometry
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 423.43, ALogP 3.49, HBA 7, HBD 0, PSA 91.15, QED 0.39
Compound (SMILES): COc1nc2c(C)cccc2cc1C(=O)C1C(=O)CC(C)CC1=O
InChIKey: JLTNLSLMDXHZOA-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana HPPD expressed in Escherichia coli BL21(DE3) using HPPA as substrate after 10 mins by UV-Vis spectrometric analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 325.36, ALogP 2.92, HBA 5, HBD 0, PSA 73.33, QED 0.64
Compound (SMILES): CCOc1cc(NC(=O)CCCCCCC(=O)Nc2ccccc2N)cc2c1OCC([N+](=O)[O-])=C2
InChIKey: LWBOIYGPRXHUIW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 482.54, ALogP 4.6, HBA 7, HBD 3, PSA 145.82, QED 0.17
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4ncc(C(N)=O)cn4)C5)cn3)n2)s1
InChIKey: HIASLYCIGRSCQP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 547.67, ALogP 3.4, HBA 11, HBD 2, PSA 143.12, QED 0.37
Compound (SMILES): CN(C)c1ccc(C(=O)N(CCCCCC(=O)NO)CC(=O)NCc2ccccc2)cc1
InChIKey: LLBWUNKGCADDKQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged recombinant human HDAC1 expressed in baculovirus infected Sf9 insect cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 440.54, ALogP 2.58, HBA 5, HBD 3, PSA 101.98, QED 0.27
Compound (SMILES): CC(C)(C)OC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: LKPFAXOZHJEKDP-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.53, ALogP 4.31, HBA 4, HBD 1, PSA 79.2, QED 0.64
Compound (SMILES): CCC[N+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54.[Br-]
InChIKey: ODEPLBNGMGYWQT-YRDDRJARSA-M
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 377.51, ALogP 3.02, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C)ccc2[Se][Se]c2ccc(C)cc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: PQLDISKCBJFIRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 81300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 678.6
Compound (SMILES): CNc1nc(NS(=O)(=O)c2cccc(Cl)c2Cl)c2c(OC)nn(C)c2n1
InChIKey: BOUOYDCEDKISIW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 417.28, ALogP 2.52, HBA 8, HBD 2, PSA 111.03, QED 0.66
Compound (SMILES): COc1cc2nc(N(C)CCO)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: DJKVIUVJRXEKNV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP catalytic domain (951 to 1235 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.47, ALogP 1.58, HBA 8, HBD 2, PSA 82.98, QED 0.75
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3cccc(-c4ccccc4)c3)c(N)c2c1C
InChIKey: NDTJGQYLIULFNC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.5, ALogP 4.49, HBA 5, HBD 2, PSA 80.9, QED 0.54
Compound (SMILES): CCN(C(=O)c1cc(F)ccc1-n1nccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cc2)n1
InChIKey: MHBLBSQHRANVNC-AWEZNQCLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 438.44, ALogP 2.75, HBA 8, HBD 0, PSA 94.62, QED 0.44
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(C(F)(F)F)cc3)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: HYTXWPCENCGVNS-QBBQCFRVSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 486.4, ALogP -0.08, HBA 9, HBD 5, PSA 167.03, QED 0.36
Compound (SMILES): Cc1cc(N2CCC(NC(=O)c3ccc(-n4cnnc4)cc3Cl)C2)c2onc(N)c2c1
InChIKey: XEHBDKLRIDKSJX-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using SPECTROFLUOR F9a as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 437.89, ALogP 2.96, HBA 8, HBD 2, PSA 115.1, QED 0.5
Compound (SMILES): COc1ccc(CCC2=NN(CCCN)C(=O)N(Cc3ccc(-c4ccccc4)cc3)c3ccccc32)cc1.Cl
InChIKey: JBLQTYAXVPDRAU-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in human urotensin-2-mediated aortic ring contraction by measuring urotensin-2 pEC50 at 10'-5M preincubated for 15 mins followed by urotensin-2 addition (Rvb = 8.61 +/- 0.05 No_unit)
Measurement: EC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 518.66, ALogP 6.49, HBA 4, HBD 1, PSA 71.16, QED 0.26
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: GLPCTPDXGIEVPG-DTWYIHJYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 2160.62
Compound (SMILES): N#Cc1ccc(COc2ccc(-n3cc(C(=O)O)nn3)cc2C#N)cc1
InChIKey: KHUHBVGFWSVVEG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid production using xanthine as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 345.32, ALogP 2.29, HBA 7, HBD 1, PSA 124.82, QED 0.75
Compound (SMILES): CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccc(F)cc3)c2C(=O)O)CO1
InChIKey: ABHXPRVOHKAVNP-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in EDTA buffer after 2 hrs by flow cytometry
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 408.48, ALogP 3.56, HBA 5, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): N#Cc1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1
InChIKey: WVUZRYVMNWFXTK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 323.36, ALogP 4.31, HBA 5, HBD 1, PSA 74.49, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cc3ccc(OCc4ccc(Br)cc4)cc3oc2=O)cc1
InChIKey: BGUCDTKEXDLWAZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using deacetylase fluorogenic substrate pretreated for 5 mins followed by substrate addition after 30 mins by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 598.45, ALogP 5.9, HBA 6, HBD 3, PSA 123.66, QED 0.15
Compound (SMILES): O=C1c2ccc(F)cc2C(=O)N1c1nc(-c2ccc(F)cc2)cs1
InChIKey: CBUSUWLTWNRIAS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR T877A mutant in human LNCAP cells assessed as inhibition of DHT-induced proliferation after 48 hrs by MTT assay
Measurement: IC50 = 21510 nM (pChEMBL 4.670000076293945)
Descriptors: MW 342.33, ALogP 3.89, HBA 4, HBD 0, PSA 50.27, QED 0.66