lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(F)cc(F)c1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl
InChIKey: XWJYHKJLWGXNCO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 414.42, ALogP 1.67, HBA 8, HBD 1, PSA 85.17, QED 0.7
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccc(N3CCCCC3=O)cc1)CN2C(=O)Cc1ccc(NC(C)=O)cc1
InChIKey: SABAJCFOMCVEGR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using substrate S-2765 preincubated for 30 mins followed by substrate addition measured after 20 mins by micro plate reader method
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 526.59, ALogP 4.36, HBA 5, HBD 1, PSA 99.26, QED 0.51
Compound (SMILES): CNCCN1CC(NCc2cccc(F)c2)C1
InChIKey: GJSRTOARMZMCJN-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 237.32, ALogP 0.82, HBA 3, HBD 2, PSA 27.3, QED 0.77
Compound (SMILES): CCCNC(=O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIKey: LNBHRTYDXYEGHG-NRUNKIMCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 427.59, ALogP 6.19, HBA 2, HBD 2, PSA 49.33, QED 0.54
Compound (SMILES): COc1ccc(/C=C/C2=NN(CCCCN)C(=O)N(Cc3ccc(-c4ccccc4)cc3)c3ccccc32)cc1.Cl
InChIKey: RMLZQCPAEHCMJW-GDHRODDYSA-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 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 530.67, ALogP 6.96, HBA 4, HBD 1, PSA 71.16, QED 0.23
Compound (SMILES): CCCOc1cc(Br)c2c(c1)B(O)OC2CN.Cl
InChIKey: XEYMWUOLSRKHDP-UHFFFAOYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 299.96
Compound (SMILES): COC(=O)N[C@@H]1CC(C)(C)c2ccc(Nc3nc(NC4CC4)c4occc4n3)cc2NC1=O
InChIKey: IHKYWLSKEVXVIJ-QGZVFWFLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of C-terminal His-tagged Syk catalytic domain (356 to 635 residues) (unknown origin) using biotin-TYR1 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 450.5, ALogP 3.89, HBA 8, HBD 4, PSA 130.41, QED 0.46
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncc(F)c2)cn2cnnc12
InChIKey: LDLCJJXQJNSUAB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.7 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 368.3, ALogP 2.84, HBA 7, HBD 1, PSA 94.3, QED 0.6
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4ccccc34)cc2)CC1
InChIKey: WSRSUSKJBOADHJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 8.27 nM (pChEMBL 8.079999923706055)
Descriptors: MW 442.53, ALogP 3.1, HBA 7, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1)c1ccc2ccccc2c1
InChIKey: MJKPZFAVGMHXNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 449.55, ALogP 4.53, HBA 3, HBD 2, PSA 65.2, QED 0.45
Compound (SMILES): Cc1cc(C)c(CN2CCc3c(Cl)cc([C@@H](CO)[C@@H]4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIKey: KAHGRMMSKGUZKR-KDOFPFPSSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 465.38, ALogP 3.61, HBA 4, HBD 2, PSA 82.63, QED 0.71
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: BEEZLCXPYHBJIG-DEOSSOPVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.66, ALogP 5.28, HBA 6, HBD 1, PSA 97.3, QED 0.32
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC(=O)OCCCCBr)cc1OC2(C)C
InChIKey: CDXTXOOFOAEXDG-IAGOWNOFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 437.37, ALogP 5.26, HBA 4, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2COc2ccc(NC3CCNCC3)cc2)cc2sccc21
InChIKey: NYQXQBQGBFHCIU-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 460.6, ALogP 5.24, HBA 6, HBD 3, PSA 67.32, QED 0.35
Compound (SMILES): COc1cc(CCc2ccc3nc(N)nc(N)c3n2)cc(OC)c1OC
InChIKey: CFXFPWKYGAJLPM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 355.4, ALogP 2, HBA 8, HBD 2, PSA 118.4, QED 0.69
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3sc(CN4CC[C@H]5[C@@H](CCc6nnc(C(F)(F)F)n65)C4)cc3n2)c1
InChIKey: GYWXPCAFNAFZEC-UWJYYQICSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 571.63, ALogP 4.52, HBA 10, HBD 1, PSA 92.43, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cccc(F)c4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: FTEHKFWILQTVDS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R/T790M double mutant cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 502.59, ALogP 5.24, HBA 6, HBD 3, PSA 85.52, QED 0.26
Compound (SMILES): COC(=O)C1=NNc2nnnn2C1(O)C(F)(F)F
InChIKey: LACQLGPITYYESK-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 58600 nM (pChEMBL 4.230000019073486)
Descriptors: MW 266.14, ALogP -1.17, HBA 9, HBD 2, PSA 114.52, QED 0.62
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCC[C@]3(O)C(=O)NO)cc2)c2ccccc2n1
InChIKey: ZYWDGGHUEGUMLY-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 471.54, ALogP 2.19, HBA 7, HBD 4, PSA 137.85, QED 0.31
Compound (SMILES): O=C(O)CSc1nc2cc(C#Cc3ccccc3)c(Cl)cc2[nH]1
InChIKey: CEJANWVTUAVULS-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 342.81, ALogP 3.79, HBA 3, HBD 2, PSA 65.98, QED 0.56
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cccnc1
InChIKey: MUNCVHKTVZPRMY-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 276.25, ALogP 1.35, HBA 7, HBD 0, PSA 100.15, QED 0.46
Compound (SMILES): CC(C)CCOc1ccc(-n2cc(C(=O)O)nn2)cc1C#N
InChIKey: KGIBUCHRRQOGHJ-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 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 300.32, ALogP 2.26, HBA 6, HBD 1, PSA 101.03, QED 0.88
Compound (SMILES): C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: IXNQTDAAUVFZQN-DEOSSOPVSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 587.13, ALogP 4.67, HBA 7, HBD 1, PSA 88.15, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCNc1cc(C)nc(NCCN(C)C)n1
InChIKey: XMWGFAZZVIVTAF-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of dynamin 2 in human U2OS cells assessed as reduction in clathrin-mediated endocytosis by measuring transferrin-A594 uptake preincubated for 30 mins followed by Tfn-A594 addition for 8 mins by DAPI staining based HTS assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 391.65, ALogP 5.87, HBA 5, HBD 2, PSA 53.08, QED 0.31
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCN1CCN(C)CC1
InChIKey: VNAJANSTXHVJPX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 320.49, ALogP 1.76, HBA 6, HBD 2, PSA 70.31, QED 0.71
Compound (SMILES): NC(=O)c1cccc(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)c1
InChIKey: OROKURBOCGPJMI-NZQKXSOJSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 605.02, ALogP 4.19, HBA 8, HBD 4, PSA 156.69, QED 0.31
Compound (SMILES): N#Cc1c(F)cc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1F
InChIKey: WEVFQGNWDVHNCZ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal FLAg-tagged ATX lysophospholipase D activity expressed in baculovirus infected sf9 cells using FRET based FS-3 substrate measured every 2 mins for 1 hr by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 476.29, ALogP 3.42, HBA 5, HBD 1, PSA 99.5, QED 0.73
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccccc3F)cc12
InChIKey: WRXMILDAPMMJQN-SANMLTNESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 437.3 nM (pChEMBL 6.360000133514404)
Descriptors: MW 438.51, ALogP 5.88, HBA 4, HBD 3, PSA 73.83, QED 0.31
Compound (SMILES): NC(=O)c1cccc2[nH]c(C(=O)N3CCC(NC4CCCCC4)CC3)nc12
InChIKey: YMUNFZQDIUAGFL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 369.47, ALogP 2.19, HBA 4, HBD 3, PSA 104.11, QED 0.77
Compound (SMILES): Oc1ccc(-c2nc(-c3ccco3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)cc1
InChIKey: XBXBVUDIXWJZJI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR ( 668 to 1210 residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 418.46, ALogP 6.25, HBA 4, HBD 3, PSA 90.73, QED 0.32
Compound (SMILES): Clc1ccc(C2CC(c3ccco3)=Nc3ccccc3S2)cc1
InChIKey: CQRCHVILXSKUJO-UHFFFAOYSA-N
Target: Basic phospholipase A2 VRV-PL-VIIIa (SINGLE PROTEIN), Daboia russelii
UniProt: P59071
Assay: Inhibition of Vipera russelii sPLA2 pre-incubated for 5 mins before DMPC substrate addition and measured after 45 mins
Measurement: IC50 = 19287 nM (pChEMBL 4.710000038146973)
Descriptors: MW 339.85, ALogP 6.29, HBA 3, HBD 0, PSA 25.5, QED 0.55
Compound (SMILES): CC1=CN(c2ccc(S(N)(=O)=O)cc2)C(C2C=CN(C)C=C2)S1
InChIKey: POURUAAOXGARRT-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 = 56860 nM (pChEMBL 4.25)
Descriptors: MW 349.48, ALogP 2.66, HBA 5, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): Cn1cc(C(=O)c2cccc(Cl)c2Cl)cc1C(=O)NCNC(=O)c1cc(C(=O)c2cccc(Cl)c2Cl)cn1C
InChIKey: LIXCOKHSXCIFIT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of full length recombinant human N-terminal His6-tagged PKM2 expressed in Escherichia coli BL21(DE3) using PEP as substrate preincubated for 5 mins followed by substrate addition measured after 90 mins in presence of ADP by Kinase-Glo luminescence assay
Measurement: AC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 606.29, ALogP 5.56, HBA 6, HBD 2, PSA 102.2, QED 0.2
Compound (SMILES): CC1=C(Cl)CCC1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)C)c1O
InChIKey: JSSICZBNLHQOAH-UHFFFAOYSA-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 407.32, ALogP 4.02, HBA 4, HBD 3, PSA 95.5, QED 0.66
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc5cc(F)ccc5o4)C[C@@H]3C2)c1
InChIKey: PETOFNWBOXDXHK-IYBDPMFKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 432.46, ALogP 3.06, HBA 7, HBD 0, PSA 80.29, QED 0.5
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccnc(C#Cc4cncc5ccccc45)n3)cc2C(F)(F)F)CC1
InChIKey: IOJNZJNKOWELAK-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 after 60 mins by ELISA method
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 530.55, ALogP 4.44, HBA 6, HBD 1, PSA 74.25, QED 0.39
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(-c4nnn[nH]4)c3)c(=O)c3cc(OCC4CC4)ccc31)OCO2
InChIKey: NHKDLOQLHLFRRT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at ETA receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 579.61, ALogP 4.6, HBA 9, HBD 2, PSA 141.45, QED 0.24
Compound (SMILES): Cl.FC(F)(F)c1cccc2c(-c3ccccc3)c3cc4ccccc4cc3nc12
InChIKey: OHRXSRYZQCTNGM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]E2 from GST-fused ERalpha-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 373.38, ALogP 7.23, HBA 1, HBD 0, PSA 12.89, QED 0.28
Compound (SMILES): O=C1COC(c2ccc(/N=N/c3ccccc3)cc2)=NN1
InChIKey: JIRCDQXVLVYUPI-WUKNDPDISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 280.29, ALogP 2.91, HBA 5, HBD 1, PSA 75.41, QED 0.88
Compound (SMILES): C[C@@H]1CN(CCCc2ccc(C(C)(C)C)cc2)C[C@@H](C)O1
InChIKey: BMHDZCVMMFVTHF-HZPDHXFCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of (+)-[3H]-pentazocine from recombinant human sigma 1 receptor expressed in baculovirus infected Sf9 insect cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 289.46, ALogP 4.03, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): O=C1COC(c2ccc(NCc3cccc(Cl)c3)cc2)=NN1
InChIKey: KRLTYTLCNHZSQC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 315.76, ALogP 2.76, HBA 4, HBD 2, PSA 62.72, QED 0.91
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2cn(CCOCCOCCOCCOCCOCCn3cc(COC(=O)C4=C(C)NC(C)=C(C(=O)OCC)C4c4c(-c5ccccc5Br)noc4C)nn3)nn2)C1c1c(-c2ccccc2Br)noc1C
InChIKey: BZIQEKUXLTYGGM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR-1 in human Caco-2 cells after 30 mins by calcein-AM dye based fluorescence assay
Measurement: IC50 = 2862 nM (pChEMBL 5.539999961853027)
Descriptors: MW 1331.08
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccccc2F)CN1
InChIKey: HKTWPCCWOYHOCB-NINOIYOQSA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of rat ASCT2 expressed in HEK293 cells assessed as inhibition of L-alanine/Na+ exchange by measuring reduction in SCN anion inward current in presence of NaCl and NaSCN by whole cell patch-clamp method
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 223.25, ALogP 1.43, HBA 2, HBD 2, PSA 49.33, QED 0.81
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](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](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: UFFKIZKWBCFIJW-VCJMGQFNSA-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 2100.55
Compound (SMILES): Cc1nn(-c2ccccn2)c2cc(-c3ccc(C(C)CC(=O)O)cc3)ncc12
InChIKey: BWZCUJWBEZQHAP-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 372.43, ALogP 4.37, HBA 5, HBD 1, PSA 80.9, QED 0.56
Compound (SMILES): COc1cc(C)nc(C[S+]([O-])C(c2ccccc2)c2ccccc2)n1
InChIKey: OXMNZQJRXULMRY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of re-uptake of [3H]-dopamine at human DAT expressed in HEK293 cells preincubated for 5 mins followed by [3H]-dopamine addition measured after 1 min by liquid scintillation counting
Measurement: IC50 = 90500 nM (pChEMBL 4.039999961853027)
Descriptors: MW 352.46, ALogP 3.83, HBA 4, HBD 0, PSA 58.07, QED 0.63
Compound (SMILES): COc1cc2c(OC[C@H]3NC(=O)[C@H](F)[C@H]3C)nccc2cc1C(N)=O
InChIKey: GISRWBROCYNDME-REAQECSSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in presence of ATP measured after 60 mins by DELFIA method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 347.35, ALogP 1.19, HBA 5, HBD 2, PSA 103.54, QED 0.85
Compound (SMILES): N#Cc1cccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)c1
InChIKey: GHUNIJRTDRMWAZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC1 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 45.02 nM (pChEMBL 7.349999904632568)
Descriptors: MW 438.51, ALogP 4.09, HBA 8, HBD 4, PSA 140.03, QED 0.21
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(-c5cnn(C6COC6)c5)n4)CCC3)cc2)cn1
InChIKey: NYVSJJYPPQSTBA-UHFFFAOYSA-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 415.46, ALogP 3.01, HBA 9, HBD 1, PSA 117.77, QED 0.53
Compound (SMILES): O=c1[nH]c2[nH]ncc2c2nc(-c3ccc(O)c([N+](=O)[O-])c3)nn12
InChIKey: IICFLZJHJLBBQT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by SAR analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 313.23, ALogP 0.57, HBA 8, HBD 3, PSA 155.1, QED 0.36
Compound (SMILES): CC(C)(NS(C)(=O)=O)[C@H](NC(=O)c1ccc(-c2cc3ccc(OCCO)cc3o2)cc1)C(=O)NO
InChIKey: SCWDDTXXWQNGLF-HXUWFJFHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate after 60 mins by OPA reagent based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.55, ALogP 1.4, HBA 8, HBD 5, PSA 167.2, QED 0.2
Compound (SMILES): Cc1csc2c(-n3nc(Nc4ccc(N5CCN([C@@H]6C[C@H]7CC[C@@H]6C7)CC5)c(Cl)c4)nc3N)nc(Cl)nc12
InChIKey: VMMYOXWMJSIMQE-RZQQEMMASA-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 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 570.55, ALogP 5.52, HBA 10, HBD 2, PSA 101.02, QED 0.3
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: LCHKINZSWVDWJQ-XYWZPVONSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 588.03, ALogP 4.43, HBA 9, HBD 4, PSA 168.81, QED 0.2
Compound (SMILES): CN(C(=O)c1ccccc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DRLQQDAAXSHQST-DNZOWOGHSA-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 > 100 nM (pChEMBL 7)
Descriptors: MW 476.57, ALogP 2.59, HBA 6, HBD 3, PSA 93.47, QED 0.63
Compound (SMILES): O=C(c1cc(C(F)(F)F)ccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cn[nH]c1)C2
InChIKey: NMMUKQWXONYEDV-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of dexamethasone-induced tyrosine amino transferase activity preincubated for 30 mins followed by dexamethasone addition measured after 20 hrs
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 572.54, ALogP 4.05, HBA 7, HBD 1, PSA 113.84, QED 0.29
Compound (SMILES): CCOc1cccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)ccc2=O)c1
InChIKey: ZVVOOIIIAPSTAU-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 453.44, ALogP 3.17, HBA 7, HBD 0, PSA 91.15, QED 0.53
Compound (SMILES): CC1(C)Oc2cc(C#Cc3ccc(Cl)cc3)ccc2-c2nc(-c3c(F)cccc3Cl)[nH]c21
InChIKey: ZYJMHEDTZRPCLH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 38.24 nM (pChEMBL 7.420000076293945)
Descriptors: MW 463.34, ALogP 7.22, HBA 2, HBD 1, PSA 37.91, QED 0.3
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CNC2)cc1F
InChIKey: UJNZKASOHZSXKG-UHFFFAOYSA-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 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 376.87, ALogP 2.37, HBA 6, HBD 3, PSA 83.12, QED 0.72
Compound (SMILES): C[C@H](CCC(=O)N1CC[C@@H](NC(=O)OCc2cc(Cl)cc(Cl)c2)C1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RJUHXSTWXFGLHJ-WGEHOESMSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA based fluorescence assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 663.73, ALogP 7.23, HBA 5, HBD 3, PSA 99.1, QED 0.29
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4cccc(F)c4)cc23)n1
InChIKey: FZHFVGHEAYFGKQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 305.32, ALogP 3.41, HBA 4, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): Nc1n[nH]c(N2CCC(C(=O)NCc3ccc(Br)cc3)CC2)n1
InChIKey: OGPRSTLZVOXZTG-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\"\"-triacetylchitotrioside as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.26, ALogP 1.68, HBA 5, HBD 3, PSA 99.93, QED 0.75
Compound (SMILES): CCC(=O)Nc1cccc(CNc2cc(Nc3ccccc3)ncc2C(N)=O)c1
InChIKey: YQGUNPDSCFBOSF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma32P]ATP by top-count liquid scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 389.46, ALogP 3.88, HBA 5, HBD 4, PSA 109.14, QED 0.47
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4cccnc4)C3)c(N)c2c1C
InChIKey: CMQRNIXMHDLTML-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 co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 354.44, ALogP 1.9, HBA 7, HBD 2, PSA 97.03, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(NS(=O)(=O)c4ccc(OC)cc4)cc3)ncc2Cl)c1
InChIKey: JAZDXGNHKJRAMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full-length N-terminal His-tagged BTK expressed in baculovirus infected Sf9 insect cells after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 552.01, ALogP 5.6, HBA 8, HBD 3, PSA 131.54, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: SFWSRXKINDTGHI-POTHFQMRSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]-human ANP from human NPR-1 incubated for 2 hrs by top count method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1300.53
Compound (SMILES): CC(C)(C)c1ccc(C2(C#N)CCN(c3ccc(-c4nc(CO)no4)nn3)CC2)cc1
InChIKey: WIOWXPVRMRYZEL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver microsomes after 120 mins TopCount liquid scintillation counting method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 418.5, ALogP 3.38, HBA 8, HBD 1, PSA 111.96, QED 0.69
Compound (SMILES): CCCCCCOc1ccc(-c2ccc(Oc3cccc(COc4ccccc4CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c3)cc2)cc1
InChIKey: TXQZUFYRWVYRCH-QNGWXLTQSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 749.79, ALogP 8.1, HBA 10, HBD 3, PSA 173.07, QED 0.04
Compound (SMILES): COc1ccc2cccc(CCNC(N)=O)c2n1
InChIKey: ZFPXBJGICVBWDV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 245.28, ALogP 1.45, HBA 3, HBD 2, PSA 77.24, QED 0.86
Compound (SMILES): Cc1cccc(CN2C(=O)c3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C[C@H]2C)n1
InChIKey: VKGZTIYOOVDXAF-QGZVFWFLSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.53, ALogP 3.48, HBA 8, HBD 1, PSA 93.76, QED 0.51
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)CC1
InChIKey: BYWWTRGEAVDHNY-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 486.58, ALogP 2.86, HBA 9, HBD 1, PSA 106.81, QED 0.47
Compound (SMILES): CC(C)Nc1cnn(C)c(=O)c1Cl
InChIKey: ZBGVMZCTTBBSOI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of GSK3103956A from human BRD4 (1 to 477 residues) BD1 Y390A mutant incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 201.66, ALogP 1.25, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): Cc1cc(C)n(C(=O)c2coc(-c3ccccc3)n2)n1
InChIKey: CHVDOELPVUBUOZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]cAMP as substrate after 30 mins
Measurement: IC50 = 75800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 267.29, ALogP 2.84, HBA 5, HBD 0, PSA 60.92, QED 0.72
Compound (SMILES): Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccccc1
InChIKey: GACYMEYQPPXQEM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 188.7 nM (pChEMBL 6.71999979019165)
Descriptors: MW 345.41, ALogP 2.64, HBA 7, HBD 0, PSA 64.66, QED 0.57
Compound (SMILES): CCOCCNc1nc(N)nc2ccn(Cc3ccccn3)c12
InChIKey: OJCFSAPWIPCTQS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 312.38, ALogP 1.91, HBA 7, HBD 2, PSA 90.88, QED 0.65
Compound (SMILES): O=C(c1ccc(-c2ccc(O)cc2)s1)c1c(F)ccc(O)c1F
InChIKey: HDNHNXBACWULOX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental cytosolic 17beta-HSD2 using [3H]-E2/E2 substrate and NAD+ after 20 mins by HPLC based radio-detection method
Measurement: IC50 = 71.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 332.33, ALogP 4.34, HBA 4, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): COC(=O)CCCCN1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIKey: ILHHOPQVIJIDNB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.42, ALogP 3.21, HBA 4, HBD 0, PSA 58.97, QED 0.59
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2csc3ccccc23)N(C)C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: JDUAHZJGIMRSCV-LIWUZWDESA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 905.09, ALogP 2.62, HBA 9, HBD 9, PSA 265.17, QED 0.05
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2cccc(OC)c2Cl)cn1
InChIKey: SFRPPHBJJXILAS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.31, ALogP 5.24, HBA 6, HBD 2, PSA 85.37, QED 0.46
Compound (SMILES): O=C(NC(CO)(CO)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccs4)c(F)cc3F)cc1OC2
InChIKey: DZTFCXQTDZXUHY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-alpha release after 10 mins by ELISA
Measurement: IC50 = 107.3 nM (pChEMBL 6.96999979019165)
Descriptors: MW 609.61, ALogP 3.59, HBA 9, HBD 6, PSA 157.22, QED 0.17
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(C(=O)NCCCN3CCC(C(=O)O)CC3)cc2)C1)c1cccc2ccccc12
InChIKey: HBTVUVNVTSSIHP-KCWPFWIISA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by fluo-4AM dye based FLIPR assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 528.7, ALogP 4.69, HBA 5, HBD 3, PSA 84.91, QED 0.33
Compound (SMILES): Cc1nccc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)n1
InChIKey: DWZDSHYPWAHXQG-FQEVSTJZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 436.51, ALogP 2.32, HBA 7, HBD 1, PSA 95.86, QED 0.74
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cc[nH]n1
InChIKey: CEMJBAMHSPLINN-QMMMGPOBSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 422.84, ALogP 1.76, HBA 10, HBD 4, PSA 177.21, QED 0.38
Compound (SMILES): Cc1nc(-c2nnc3n2[C@@H]2CCN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)C[C@@H]2CC3)cs1.Cl
InChIKey: NGPBEWBDWSTZRZ-RFXIGBPJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 expressed in HEK293 cells using H-Gly-Pro-AMC as substrate measured over 15 mins by fluorescence analysis
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 490.56, ALogP 3.42, HBA 7, HBD 1, PSA 89.93, QED 0.55
Compound (SMILES): c1cncc(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)c1
InChIKey: ZWRNWGSOEVSTSJ-IZLXSDGUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 455.65, ALogP 4.44, HBA 5, HBD 2, PSA 53.08, QED 0.44
Compound (SMILES): CC(C)c1ccc2[nH]c(C(=O)O)cc2c1
InChIKey: FUOMWKBVELXWCU-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using 60 ug/ml single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.24, ALogP 2.99, HBA 1, HBD 2, PSA 53.09, QED 0.79
Compound (SMILES): CN(C)CCOc1ccc2ccccc2c1C=O
InChIKey: FKGWKHJXWUFYGV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H](-)CGP12177 from human beta2-AR expressed in CHOK1 cells after 2 hrs by TopCount microscintillation counting method
Measurement: Kd = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 243.31, ALogP 2.59, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CC[C@H]1CN(C)[C@H]2Cc3c(n(C)c4ccccc34)C(=O)C[C@H]1[C@@H]2C(=O)OC
InChIKey: NGXHJEBLMJISCN-NZEZWHPISA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in mouse L5178Y cells assessed as reduction in cell growth after 24 hrs by MTT assay
Measurement: IC50 = 89160 nM (pChEMBL 4.050000190734863)
Descriptors: MW 368.48, ALogP 3.05, HBA 5, HBD 0, PSA 51.54, QED 0.76
Compound (SMILES): O=C(c1cnn2ccc(Br)cc12)N1CCN(C(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1
InChIKey: YCDKXTWNWYMKKT-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 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 558.26, ALogP 5.74, HBA 4, HBD 0, PSA 57.92, QED 0.32
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccc(F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: MCZKJYUUCOBQRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 497.98, ALogP 4.4, HBA 3, HBD 1, PSA 100.48, QED 0.43
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(F)cc1-n1c(=O)ncc2cc(S(=O)(=O)Nc3ccon3)ccc21
InChIKey: UKPHMXALYXDSIQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential yielding 20 to 50% inactivation measured after 3 to 5 mins by patchXpress electrophysiology assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 510.48, ALogP 4.13, HBA 8, HBD 1, PSA 116.32, QED 0.37
Compound (SMILES): CCC(C)(C)C(=O)N(C)C(C)(C)c1ccccc1
InChIKey: PCJBCTZJNTZQBF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.38, ALogP 3.82, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CC(=O)NC(C)c1ccc2nc(N3CCC(Oc4cccc(OCC5CC5)c4)CC3)oc2c1
InChIKey: IJFVHUZIAKPQEC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 449.55, ALogP 4.86, HBA 6, HBD 1, PSA 76.83, QED 0.53
Compound (SMILES): Cn1cc(-c2ccc(OCc3ccc(F)cc3)c(C(=O)Nc3cccnc3)c2)cn1
InChIKey: VUMUPUNGURLXSH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 402.43, ALogP 4.45, HBA 5, HBD 1, PSA 69.04, QED 0.52
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IJUWOYISGCBYSL-CDEFTACNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 949.13, ALogP -1.14, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): Cn1c(-c2ccc(CN3CCCC3)cc2)cc2onc(-c3cccnc3)c2c1=O
InChIKey: DGOWURIGKZVYJU-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 386.46, ALogP 3.85, HBA 6, HBD 0, PSA 64.16, QED 0.53
Compound (SMILES): COCCc1[nH]c2c(-c3c(C)cc(N)nc3C)cccc2c1C
InChIKey: MPRSQYARIHCSEH-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 5-FAM/QXL 520 as substrate pretreated for 30 mins followed by substrate addition measured at 1 min interval for 15 mins by FRET assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 309.41, ALogP 3.93, HBA 3, HBD 2, PSA 63.93, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: VMSVZVDUEKSMRW-FPOVZHCZSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 530.52, ALogP 5.28, HBA 5, HBD 2, PSA 68.82, QED 0.41