lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(S(=O)(=O)c4ccccc4)[C@H](C2)[C@]1(O)CC[C@H](N(C)C(=O)/C=C/c1ccoc1)C3
InChIKey: QYOLBCOBEOPTAE-SUSJAAMVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 mins followed by orexin A addition by Fura 2-AM dye based fluorescence assay
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 562.69, ALogP 4, HBA 6, HBD 1, PSA 100.29, QED 0.46
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(c2ccncn2)CC1
InChIKey: SYUAOVBXCYHPOL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.48, ALogP 2.17, HBA 10, HBD 1, PSA 117.33, QED 0.44
Compound (SMILES): CN1C=CC(C2SC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
InChIKey: QISBCJDAOAEMEG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of COX-1 in rat peritoneal macrophages assessed as reduction in [125I]-6-Keto-PGF1alpha production using arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 98180 nM (pChEMBL 4.010000228881836)
Descriptors: MW 452.82, ALogP 4.01, HBA 5, HBD 1, PSA 66.64, QED 0.7
Compound (SMILES): Cn1ccc(NC(=O)C(CC2CCOCC2)n2ncc3c(S(=O)(=O)C4CC4)cccc32)n1
InChIKey: KSQIDLKRSFWITH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of full length human C-terminal FLAG-tagged glucokinase (12 to 465 residues) expressed in Escherichia coli DH10b using glucose as substrate after 60 mins in presence of ATP by kinase-glo luminescence assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 457.56, ALogP 2.7, HBA 8, HBD 1, PSA 108.11, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cccc(-n2c(S)nc3ccc(I)cc3c2=O)c1
InChIKey: BVAXQQMPWOBENE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 459.29, ALogP 1.93, HBA 6, HBD 2, PSA 95.05, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCOCCOCCOCCNC(=O)Cn1nc(N)c2cc(-c3c(-c4ccccc4)nn4ccccc34)nnc21)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC
InChIKey: GSPZFSQPXPNIEZ-WJWCQOEPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of phosphorylated ERK2 (unknown origin) using myelin basic protein as substrate after 2 hrs in presence of ATP by ADP-glo assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1919.31
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(Cn2cccc2CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: VJIHUUUCSYAGEY-MVJHLKBCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST-tagged VEGFR2 cytoplasmic domain (790 to 1356 residues) expressed in baculovirus expression system preincubated for 10 mins followed by FAM-labeled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 164.54 nM (pChEMBL 6.78000020980835)
Descriptors: MW 561.69, ALogP 5, HBA 7, HBD 2, PSA 78.84, QED 0.23
Compound (SMILES): O=C([C@@H]1CCCN(c2ccc3nc(C4(n5cc(Cl)cn5)CC4)[nH]c3n2)C1)N1CCCC1
InChIKey: PZHNKPBYOPQTRG-OAHLLOKOSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: In Vitro DGAT2 Assay: For determination of IC50 values, the reactions were carried out in 384-well white Polyplates (Perkin Elmer) in a total volume of 20 uL. To 1 uL of compounds dissolved in 100% DMSO and spotted at the bottom of each well, 5 uL of 0.04% bovine serum albumin (BSA) (fatty acid free, Sigma Aldrich) was added and the mixture was incubated at room temperature for 20 minutes. To this mixture, 10 uL of hDGAT2 membrane fraction (0.01 mg/mL) diluted in 100 mM Hepes-NaOH, pH 7.4, 20 mM MgCl2 containing 200 nM methyl arachidonyl fluorophosphonate (Cayman Chemical; dried from ethyl acetate stock solution under argon gas and dissolved in DMSO as 5 mM stock) was added. After this mixture was preincubated at room temperature for 2 hours, DGAT2 reactions were initiated by the addition of 4 uL of substrates containing 30 uM [1-14C]decanoyl-CoA (custom-synthesized by Perkin Elmer, 50 mCi/mmol) and 125 uM 1,2-didecanoyl-sn-glycerol (Avanti Polar Lipids) dissolved in 12.5% acetone. The reaction mixtures were incubated at room temperature for 40 min and the reactions were stopped by addition of 5 uL of 1% H3PO4. After the addition of 45 uL MicroScint-E (Perkin-Elmer), plates were sealed with Top Seal-A covers (Perkin-Elmer) and phase partitioning of substrates and products was achieved using a HT-91100 microplate orbital shaker (Big Bear Automation, Santa Clara, Calif.). Plates were centrifuged at 2,000×g for 1 min in an Allegra 6R Centrifuge (Beckman Coulter) and then were sealed again with fresh covers before reading in a 1450 Microbeta Wallac Trilux Scintillation Counter (Perkin Elmer). DGAT2 activity was measured by quantifying the generated product [14C]tridecanoylglycerol in the upper organic phase.
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 439.95, ALogP 3.18, HBA 6, HBD 1, PSA 82.94, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N1CCC(CN(C)C)C1
InChIKey: RKCPPWDERJHFAU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR L858R mutant expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 551.7, ALogP 5.31, HBA 8, HBD 2, PSA 87.55, QED 0.27
Compound (SMILES): O=C(O)[C@@H](CC(=O)C1(S)CCCCC1)Cc1ccc(-c2ccsc2)cc1
InChIKey: JZDOZGUEQWEOTO-GOSISDBHSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 388.55, ALogP 5.25, HBA 4, HBD 2, PSA 54.37, QED 0.64
Compound (SMILES): Cc1c(CCC(=O)O)ccc(OCc2ccccc2SC(F)(F)F)c1C
InChIKey: TYBJCZMZWFQYBX-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 384.42, ALogP 5.51, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(NCCCn2cc(-c3ncnc4[nH]ccc34)cn2)cc1)NO
InChIKey: AMPZODPRXQXGKA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to N-terminal His tagged human recombinant JAK2 (1014 to 1132 residues) expressed in Escherichia coli after 60 to 90 mins by LC/MS analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 504.6, ALogP 4.11, HBA 8, HBD 5, PSA 149.85, QED 0.1
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(F)c(F)c1
InChIKey: AWQSVYZFVWIJTA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 481.86, ALogP 6.52, HBA 3, HBD 2, PSA 70.91, QED 0.3
Compound (SMILES): N[C@H]1CC[C@@](CCOc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)(c2ccccc2)CC1
InChIKey: MTQBZRRUVZFECS-MIRVZWSXSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 511.04, ALogP 4.74, HBA 7, HBD 2, PSA 107.2, QED 0.45
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCN(CCF)CC2)c1O
InChIKey: GDJHIGXBVQKCHB-MRXNPFEDSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 459.97, ALogP 3.48, HBA 5, HBD 3, PSA 98.74, QED 0.45
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCC5CCN(C(=O)OC(C)(C)C)CC5)ncnc43)C2)n1
InChIKey: AREWHVALAPEARZ-BGYRXZFFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 520.64, ALogP 3.72, HBA 9, HBD 2, PSA 127.16, QED 0.5
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)c1ccccc1)CC[C@H]2C(=O)N[C@H](C(=O)NCCN(Cc1ccccn1)Cc1ccccn1)c1ccccc1
InChIKey: YEVVNGCYGSNANK-JMGPKLEYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of FITC-Smac from human recombinant His-tagged XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21(DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 801.99, ALogP 3.13, HBA 9, HBD 5, PSA 177.76, QED 0.1
Compound (SMILES): C[C@@H](C(=O)NCc1ccc(C(C)(C)C)nc1SC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VPTGWYIHBLFZBJ-QGZVFWFLSA-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 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 521.72, ALogP 5.73, HBA 5, HBD 2, PSA 88.16, QED 0.46
Compound (SMILES): O=c1ccc2ccc(-c3cccnc3)cc2o1
InChIKey: ISRAMLSHTOEBJI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]-androstenedione as substrate after 15 mins in presence of NADPH by liquid scintillation counter method
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 223.23, ALogP 2.86, HBA 3, HBD 0, PSA 43.1, QED 0.6
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: CQZUJNWPMITWQF-AKMFVIJOSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP accumulation after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 4316.7
Compound (SMILES): O=C1CCCN1C(c1ccc(O)cc1)c1c(O)ccc2ccccc12
InChIKey: KYEJFUIOYKITLX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin) using PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr
Measurement: IC50 >= 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 333.39, ALogP 3.96, HBA 3, HBD 2, PSA 60.77, QED 0.76
Compound (SMILES): O=c1[nH]c(-c2cccc(O)c2)nc2sc3c(c12)CCCCC3
InChIKey: XQXAYMMIDCTMLV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.39, ALogP 3.63, HBA 4, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): CCN(CCc1ccc(Br)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: HWKLBWJZJVZAFT-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 393.33, ALogP 2.68, HBA 5, HBD 2, PSA 74.07, QED 0.79
Compound (SMILES): N#Cc1ccc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc1C1CC1
InChIKey: TVPHOWHXHQROEH-KDOFPFPSSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 376.42, ALogP 2.58, HBA 7, HBD 2, PSA 129.75, QED 0.82
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)CN(c1ccccc1)CO3
InChIKey: XEKNYEVCILLMDT-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 387.39, ALogP 3.54, HBA 6, HBD 2, PSA 87.07, QED 0.52
Compound (SMILES): CC1(O)CCN(c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)nc3)C3CC3)no2)CC1
InChIKey: XZEFTJASDCGSII-JOCHJYFZSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 421.51, ALogP 2.57, HBA 9, HBD 2, PSA 127.08, QED 0.64
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(c2ccc(Cl)cc2)CC4)cn1
InChIKey: LBIVRKAWLWPJCL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 462.95, ALogP 2.82, HBA 9, HBD 1, PSA 97.7, QED 0.5
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2noc(Cc3ccccc3)n2)COc2ccccc21
InChIKey: JYJCMYZVWUPJEP-AWEZNQCLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated for 1 hr followed by ATP addition measured after 5 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 378.39, ALogP 1.81, HBA 6, HBD 1, PSA 97.56, QED 0.74
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cccc(NCc3ccc(C#N)cc3)c2)c(-c2cn(C)c(=O)c3cncn23)c1
InChIKey: SSFGUWXJFJDNNW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (44 to 168 residues) (unknown origin) using histone H4 peptide as substrate preincubated for 15 mins followed by addition of substrate measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 539.62, ALogP 4.77, HBA 9, HBD 1, PSA 118.49, QED 0.3
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)CC(NCc1cncnc1)CC3
InChIKey: HHCOZHCZSDUUGI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 453.57, ALogP 4.1, HBA 7, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): C=CC(=O)N1CCC(Cn2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
InChIKey: HULPGUFJHOGFAV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged wild type human EGFR using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 517.63, ALogP 2.64, HBA 9, HBD 1, PSA 95.83, QED 0.48
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(F)cc(F)c1O2
InChIKey: BYFSQAHWOPJWRA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 490.53, ALogP 4.6, HBA 6, HBD 1, PSA 86.63, QED 0.58
Compound (SMILES): Cn1nnc2c(C(=O)Nc3nnc(S(N)(=O)=O)s3)ncn2c1=O
InChIKey: LGVZOXWEBPCYSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 357.34, ALogP -2.43, HBA 12, HBD 2, PSA 180.12, QED 0.48
Compound (SMILES): Cc1ccc(CNc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2cccs2)c1
InChIKey: QMIUWVNPSCOHGX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic method
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 578.7, ALogP 7.35, HBA 5, HBD 2, PSA 47.61, QED 0.23
Compound (SMILES): CC(C)c1cc2c(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCOCC4)cc3)ncnc2s1
InChIKey: KJVSTAAHJQPRFJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 7.63 nM (pChEMBL 8.119999885559082)
Descriptors: MW 477.59, ALogP 4.37, HBA 8, HBD 3, PSA 108.06, QED 0.36
Compound (SMILES): COc1ccccc1Cn1cnc2sc3c(c2c1=O)CCC(NCC1CCCCC1)C3
InChIKey: QLUQXASYPDHDNG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 437.61, ALogP 4.54, HBA 6, HBD 1, PSA 56.15, QED 0.62
Compound (SMILES): Cc1cc(NNC(=O)c2cnccn2)n2nc(SCc3ccccc3)nc2n1
InChIKey: QGGQCMINXOONGL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 392.45, ALogP 2.27, HBA 9, HBD 2, PSA 109.99, QED 0.38
Compound (SMILES): CN1CCN(c2cc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)ccn2)CC1
InChIKey: QAASCMLXNUVAEL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 459.56, ALogP 2.34, HBA 10, HBD 1, PSA 102.63, QED 0.5
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(F)cc3)noc2C(F)(F)F)c(F)c1
InChIKey: QSGJUOKTZXWAJU-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.32, ALogP 5.37, HBA 4, HBD 1, PSA 72.56, QED 0.5
Compound (SMILES): Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)CCCO5)ccc3C)ccc2n1
InChIKey: VKBSPZLZPRKZJH-UHFFFAOYSA-N
Target: Pirin (SINGLE PROTEIN), Homo sapiens
UniProt: O00625
Assay: Binding affinity to recombinant human pirin by surface plasma resonance method
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 451.53, ALogP 5.68, HBA 4, HBD 2, PSA 80.32, QED 0.42
Compound (SMILES): CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3NS(N)(=O)=O)on2)cc1
InChIKey: PDMDSDGFJTZNGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 542.64, ALogP 2.98, HBA 9, HBD 3, PSA 170.17, QED 0.29
Compound (SMILES): O=C(NC1CCN(C(=O)OCc2ccccc2)CC1)c1nc(-c2ccc(CP(=O)(O)O)cc2)cs1
InChIKey: IWHCRQXJVRJBCY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 13.67 nM (pChEMBL 7.860000133514404)
Descriptors: MW 515.53, ALogP 4.02, HBA 6, HBD 3, PSA 129.06, QED 0.41
Compound (SMILES): Cc1ccc([C@@H](C)Oc2cc3oc(=O)n(CCC(=O)O)c3cc2Cl)nc1.NC(CO)(CO)CO
InChIKey: SPSZMEXSTPMSDY-RFVHGSKJSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 376.8, ALogP 3.57, HBA 6, HBD 1, PSA 94.56, QED 0.71
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: KICRIIPFHBTWCQ-DOWLOJBESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE extracellular domain (215 to 671 residues) assessed as inhibition of proteolytic activity preincubated for 30 mins prior to addition of Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate measured every 2 mins for 3 hrs by fluorescence analysis
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 2267.83
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2COc2ccc(OC3CCN(Cc4ccccc4)CC3)cc2)cc2sccc21
InChIKey: ZPYNYUKMQNJGBV-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 551.71, ALogP 7.11, HBA 6, HBD 1, PSA 55.73, QED 0.21
Compound (SMILES): COc1ccc(CCNc2nc(NC(N)=O)nc3ccccc23)cc1OC
InChIKey: FLDAYDCSQFECEJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 367.41, ALogP 2.79, HBA 6, HBD 3, PSA 111.39, QED 0.59
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)CCCC#N)C1
InChIKey: ARBVKPSCRIHMKS-TXEJJXNPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 348.43, ALogP 1.15, HBA 6, HBD 2, PSA 114.77, QED 0.73
Compound (SMILES): CCOC(=O)c1c(CN2CCOCC2)nc(-c2nccs2)nc1-c1ccc(F)cc1Br
InChIKey: NRWSUXADRFWPAW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.39, ALogP 4.18, HBA 8, HBD 0, PSA 77.44, QED 0.46
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: PJNSZIQUFLWRLH-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Non-competitive inhibition of PHGDH (unknown origin) assessed as reduction in NADH formation using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resorufin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 408.49, ALogP 4.23, HBA 3, HBD 1, PSA 31.4, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1cnc2cc(Cl)ccc2c1N1CCC(CO)CC1
InChIKey: CHHDYQNGYGLTEQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]M-MPEP from mGluR5 (unknown origin) measured after 60 mins
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 451.38, ALogP 4.58, HBA 5, HBD 1, PSA 70.5, QED 0.63
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIKey: VZICKIIZVPCXRL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 421.92, ALogP 5, HBA 7, HBD 2, PSA 83.79, QED 0.39
Compound (SMILES): Cc1cc(Cn2nc(C(=O)O)cc2C)c2nc(N3CC=CCC3)sc2c1
InChIKey: QFRUKEYNEOZQJN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.46, ALogP 3.62, HBA 6, HBD 1, PSA 71.25, QED 0.71
Compound (SMILES): COc1cccc(/C=C/C(=O)c2cccnc2)c1
InChIKey: NGWVEROYSKVAKD-BQYQJAHWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): COCCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5c(F)cc(F)c(OC)c5F)ccc34)cc2)CC1
InChIKey: JQDCEZKFIOQSIK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA based spectrophotometric analysis
Measurement: IC50 = 99.3 nM (pChEMBL 7)
Descriptors: MW 539.56, ALogP 4.68, HBA 6, HBD 2, PSA 82.72, QED 0.34
Compound (SMILES): CC(C)c1ccc2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c2c1
InChIKey: NVCNSCNNTAXPPA-WKILWMFISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full length GST tagged IRAK4 expressed in baculovirus infected Sf9 cells using RP7030 peptide as substrate after 30 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 312.46, ALogP 4.04, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): Cc1ccc(C(=O)NO)cc1NCCCc1ccccc1
InChIKey: KVQDENKEOQLMNA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 284.36, ALogP 3.16, HBA 3, HBD 3, PSA 61.36, QED 0.43
Compound (SMILES): O=C(NCCC1CCCCC1)Nc1ccc2cnccc2c1
InChIKey: JEFPTUXZXMKMSC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 297.4, ALogP 4.33, HBA 2, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2ccc(Cl)cc2)c2c(c(=O)oc4ccccc24)O3)cc1
InChIKey: MQPQSQNTVKHAGI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 483.91, ALogP 6.27, HBA 7, HBD 1, PSA 86.48, QED 0.3
Compound (SMILES): Cn1ncc(-c2nn(C)c3ncnc(NCCC(=O)O)c23)c1-c1ccc(C(F)(F)F)cn1
InChIKey: PMEFUWBRVHNNNJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length human N-terminal FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate after 30 mins by SPA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 446.39, ALogP 2.73, HBA 9, HBD 2, PSA 123.64, QED 0.46
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OCC(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: QZNYDOGGAXJIPW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 494.03, ALogP 6.59, HBA 4, HBD 0, PSA 48, QED 0.34
Compound (SMILES): CC1=C(C#N)C(c2cccc3c2-c2ccccc2C3=O)C(C(=O)OC(C)C)=C(C)N1
InChIKey: YRCCQBDFMJYFKI-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (734 to 985 residues) expressed in CHO-K1 cells after 5 to 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 398.46, ALogP 4.61, HBA 5, HBD 1, PSA 79.19, QED 0.65
Compound (SMILES): O=c1c2ccccc2oc2c(Cc3ccc(O)cc3)[nH]c(-c3ccccn3)c12
InChIKey: MUJUFDNTCAHMDP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 catalytic domain (535 to 860 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 368.39, ALogP 4.63, HBA 4, HBD 2, PSA 79.12, QED 0.49
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@@H](C(=O)NO)C(C)C)S3)cc(OC)c1
InChIKey: UUAPVFRNWNKCHQ-OAQYLSRUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine spleen TACE using Mca-Pro-LeuAla-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Agr-NH2 as substrate by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 447.56, ALogP 3.55, HBA 8, HBD 3, PSA 92.29, QED 0.32
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(O)cc2Cl)c1
InChIKey: YSKUNWVWMAIANA-OWOJBTEDSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site in presence of ANS by spectrofluorometer
Measurement: Kd = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 262.69, ALogP 3.63, HBA 3, HBD 3, PSA 60.69, QED 0.72
Compound (SMILES): C[C@H](Nc1nc(N)nc2[nH]c3ccc(O)cc3c12)c1ccccc1
InChIKey: HTPHMDHIXYRVRA-JTQLQIEISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly(Glu,Tyr)4:1 as substrate in presence of [gamma-33P]-ATP after 60 mins by scintillation counting analysis
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 319.37, ALogP 3.57, HBA 5, HBD 4, PSA 99.85, QED 0.46
Compound (SMILES): O=C(O)c1cc2cc(O)ccc2n1Cc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: FFJIOGAAFGBMMO-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 18490 nM (pChEMBL 4.730000019073486)
Descriptors: MW 369.73, ALogP 4.77, HBA 3, HBD 2, PSA 62.46, QED 0.7
Compound (SMILES): O=C1NCCc2nc(-c3ccccc3)cc(Nc3ccc4ncccc4c3)c21
InChIKey: LQBRWTYVWKFNRE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 366.42, ALogP 4.33, HBA 4, HBD 2, PSA 66.91, QED 0.57
Compound (SMILES): Cc1cc(-c2cnn(C)c2)cc(C2CCN(Cc3cc(C(C)C)n[nH]3)C2)n1
InChIKey: UUDIYABFMNMWRN-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 364.5, ALogP 3.63, HBA 5, HBD 1, PSA 62.63, QED 0.75
Compound (SMILES): CC(C)=CCCP(=O)([O-])CP(=O)([O-])[O-].[Na+].[Na+].[Na+]
InChIKey: MXZMASRDOPBGCI-UHFFFAOYSA-K
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of BTN3A1 in human Vgamma9Vdelta2 T cells assessed as induction of interleukin 2 stimulated cell proliferation treated for 72 hrs measured on day 11 post last treatment by flow cytometry
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.15, ALogP 1.75, HBA 2, HBD 3, PSA 94.83, QED 0.5
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: OUNKXHZNGYZMNG-CDBYGCFJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as inhibition of NDP-MSH induced-cAMP accumulation after 2 hrs by alpha screen assay
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 882.8, ALogP 3.33, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: KMESDCFVSCNOKG-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 447.55, ALogP 6.39, HBA 2, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): COc1c(Br)c(Br)c(C[C@H]2C[C@H]2C(=O)O)c(Br)c1OC
InChIKey: MLKYCVYECBSALL-PHDIDXHHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 3.73 nM (pChEMBL 8.430000305175781)
Descriptors: MW 472.95, ALogP 4.25, HBA 3, HBD 1, PSA 55.76, QED 0.65
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(OCCN(C)C)c3)c(=O)n12
InChIKey: WQOPJGQATRYFFM-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 489.61, ALogP 3.69, HBA 10, HBD 2, PSA 121.57, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: VVWBLAMYOYDNGP-HRJIXVTLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1091.33
Compound (SMILES): Cl.O=C(O)c1cc([C@H]2CCN[C@@H]2C(=O)O)ccc1F
InChIKey: HREXNUJSYOQESS-QJVKKXMWSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]-SYM2081 from recombinant homomeric rat GluK1 (Q)1b receptor expressed in baculovirus infected Sf9 insect cell membranes by scintillation counting method
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 253.23, ALogP 1.05, HBA 3, HBD 3, PSA 86.63, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(C[C@H](CP(=O)(O)[C@@H](N)CCc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)on2)cc1
InChIKey: QJVIFKMCLOJOGV-TZFWCWEWSA-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 604.64, ALogP 3.91, HBA 7, HBD 4, PSA 170.77, QED 0.15
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NO)C2)cc1
InChIKey: BMKXOKDOEUEHDF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.38, ALogP 0.6, HBA 5, HBD 2, PSA 95.94, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCNC[C@]3(O)C(=O)NO)cc2)c2ccccc2n1
InChIKey: GNZUZHFCELPNJD-FYYLOGMGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 486.55, ALogP 1, HBA 8, HBD 5, PSA 149.88, QED 0.25
Compound (SMILES): COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NCc1ccco1)C3
InChIKey: BYMOCTXVDLOZTI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 471.58, ALogP 4.91, HBA 7, HBD 1, PSA 69.29, QED 0.38
Compound (SMILES): Cn1cc(-c2ccnc(O)c2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)cn1
InChIKey: FVPGGLSJCDWMGF-VOTSOKGWSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.49, ALogP 2.67, HBA 7, HBD 2, PSA 92.51, QED 0.6
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc(C(=O)O)c1)NO
InChIKey: YGPLJTBPRSVQOK-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 288.28, ALogP -0.44, HBA 5, HBD 4, PSA 132.8, QED 0.41
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: RVSZGGCTKCMMEU-KRQKQKCMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as increase in forskolin-induced cAMP accumulation preincubated for 2 hrs followed by biotinylated cAMP addition and subsequent incubation for 2 hrs by AlphaScreen assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 978.13, ALogP -1.93, HBA 11, HBD 12, PSA 347.61, QED 0.04
Compound (SMILES): COc1ccc2sc3c(c2c1)CCN(Cc1cccnc1)C3
InChIKey: PIDDPRPGNOFOFS-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of CYP17 in Sprague-Dawley rat testes microsomes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pretreated for 5 mins followed by substrate and cofactor addition after 60 mins by LC/Ms analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.42, ALogP 3.86, HBA 4, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(F)c(C(F)(F)F)c3)c(C#N)c2)cc1
InChIKey: GMKOSOLRZQTJCM-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 493.44, ALogP 5.27, HBA 5, HBD 2, PSA 108.29, QED 0.46
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OCCc1ccccc1)CC(=O)N2
InChIKey: ONCJFFIPXHCONB-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 389.42, ALogP 2.49, HBA 7, HBD 2, PSA 110.61, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc(F)cc43)S2)cc1
InChIKey: HGWYOHVFBAVTAT-NXVVXOECSA-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 = 899.4 nM (pChEMBL 6.050000190734863)
Descriptors: MW 446.49, ALogP 1.6, HBA 6, HBD 3, PSA 130.72, QED 0.61
Compound (SMILES): CC(=O)c1ccc(OCCCCCCN2CCCCC2)cc1O
InChIKey: CWFHDTRSAGZWAZ-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 319.45, ALogP 4.02, HBA 4, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)N1CCC(NC(=O)c2cnccn2)CC1)C(=O)NCc1ccccc1Cl
InChIKey: TVUHGVHICFMUCF-CVDCTZTESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome pretreated for 15 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substrate addition by fluorescence assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 629.16, ALogP 1.78, HBA 7, HBD 5, PSA 174.52, QED 0.25
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCNC(=O)NC(C)(C)CO)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OAIJQCKUZDDRGW-WJGLBBAVSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human HA-tagged SGLT1 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 534.68, ALogP 1.88, HBA 8, HBD 6, PSA 140.51, QED 0.25
Compound (SMILES): CCCCCNC(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)c1nnnn1Cc1ccc(Cl)cc1
InChIKey: WOPGIPLMACKABG-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 487.39, ALogP 5.08, HBA 6, HBD 3, PSA 108.72, QED 0.27