lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)Cn1c(=O)c(/C=C/c2ccc(O)c(O)c2)nc2ccc(O)cc21
InChIKey: XTSHELZEYBHZLB-DAFODLJHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as decrease in NADPH oxidation preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometer
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 354.32, ALogP 1.77, HBA 7, HBD 4, PSA 132.88, QED 0.52
Compound (SMILES): Cn1cc(-c2cccc(N3Cc4cc(C(C)(C)C)sc4C3=O)c2CO)cc(Nc2ccncn2)c1=O
InChIKey: GNUMYJKNJPLZBH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length His-tagged BTK expressed in baculovirus expression system by Z-LYTE assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 501.61, ALogP 4.6, HBA 8, HBD 2, PSA 100.35, QED 0.41
Compound (SMILES): O=C(O)Cc1cccc(Cn2cc(C3c4ccccc4C=Cc4ccccc43)c(=S)[nH]c2=O)c1
InChIKey: GHBPVSZAYKGUFG-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as inhibition of UTP-activated intracellular calcium mobilization by fluo-3AM dye based fluorescence assay
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 466.56, ALogP 5.25, HBA 4, HBD 2, PSA 75.09, QED 0.35
Compound (SMILES): COc1ccc(CN(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: QQJLRZZJOUTJSL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 499.56, ALogP 6.24, HBA 6, HBD 0, PSA 39.52, QED 0.26
Compound (SMILES): COc1ccccc1COc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: XPTUWRXPGUGXJK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 332.36, ALogP 3.68, HBA 6, HBD 1, PSA 80.06, QED 0.74
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(-c3cocn3)cc1)C(=O)N([C@H]1CCOC[C@@H]1O)C2
InChIKey: RBMHKFVYRIRMOG-GOTSBHOMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization preincubated for 10 mins followed by acetylcholine addition by Fluo-8-AM dye based FLIPR assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 404.47, ALogP 3.35, HBA 5, HBD 1, PSA 75.8, QED 0.72
Compound (SMILES): COc1cc(C(=O)NCc2ccc(C(=O)O)cc2)ccc1C(C)(C)C
InChIKey: URXVDQSLWXJJME-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 341.41, ALogP 3.62, HBA 3, HBD 2, PSA 75.63, QED 0.87
Compound (SMILES): Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: OYOOOLZFBKNGEJ-MUUNZHRXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-tagged BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3) using biotinylated histone peptide as substrate after 60 mins by TR-FRET assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 513.62, ALogP 5.68, HBA 7, HBD 1, PSA 77.99, QED 0.33
Compound (SMILES): C[C@@H]1CN(c2ncccn2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: PDAMQBJFPJPVSK-CYBMUJFWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 364.41, ALogP 0.74, HBA 9, HBD 0, PSA 92.93, QED 0.67
Compound (SMILES): C[C@H]1CCCCN1c1ccc(N2CCN(S(=O)(=O)C3CCCCC3)CC2)nn1
InChIKey: DAFKUDKCWIPMSG-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.58, ALogP 2.64, HBA 6, HBD 0, PSA 69.64, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/c1nc2ccccc2s1
InChIKey: JLMNXXYVTWVZDS-OQLLNIDSSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 283.31, ALogP 3.96, HBA 5, HBD 0, PSA 68.39, QED 0.41
Compound (SMILES): CN(CCCCCN)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1
InChIKey: WQGVFXHBNLPUBY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometry based Ellman method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 545.73, ALogP 6.67, HBA 5, HBD 2, PSA 73.96, QED 0.21
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(Cl)cc(-c3ccc(Cl)s3)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: QXHNAADLGZMSBV-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 445.38, ALogP 5.78, HBA 5, HBD 2, PSA 87.72, QED 0.53
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NC4CCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WNNFYDRVCWXDAW-BQVMBELUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 411.32
Compound (SMILES): CN1CCc2c(sc3nc(-c4ccc(O)cc4)[nH]c(=O)c23)C1
InChIKey: IFZGKZCKUSRNJN-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 313.38, ALogP 2.35, HBA 5, HBD 2, PSA 69.22, QED 0.72
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(OCc2cccc(Br)c2)c1
InChIKey: NWRZPHRIWYKWDT-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 334.17, ALogP 4.28, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): Cc1cccc2c(/C=N/NC(=O)c3ccccc3O)c[nH]c12
InChIKey: RRRRGVDANJACJR-VXLYETTFSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibition of human RRM1 expressed in Escherichia coli BL21-codon plus(DE3)-RIL using [14C]-ADP as substrate after 3 mins by liquid scintillation counting method
Measurement: IC50 = 10190 nM (pChEMBL 4.989999771118164)
Descriptors: MW 293.33, ALogP 2.95, HBA 3, HBD 3, PSA 77.48, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2c1ccn2C
InChIKey: PSWCYOAFOKRCAC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) using poly (Glu, Tyr) 4:1 after 60 mins by ELISA method
Measurement: IC50 = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 545.61, ALogP 5.3, HBA 5, HBD 1, PSA 53.4, QED 0.35
Compound (SMILES): O=C1COC(c2ccc(/C=N/Nc3cccc(Cl)c3)cc2)=NN1
InChIKey: GMXJXVJQEKDMTO-GIJQJNRQSA-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 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 328.76, ALogP 2.59, HBA 5, HBD 2, PSA 75.08, QED 0.67
Compound (SMILES): NC(=O)c1ccc(N[C@H]2CCCNC2)c2cc(-c3cccc(F)c3)[nH]c12
InChIKey: KCXSHSRRSKFOQP-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin-induced G2/M phase arrest
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 352.41, ALogP 3.24, HBA 3, HBD 4, PSA 82.94, QED 0.58
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: YDICUQSQBFCNQS-GVLRDWILSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 971.26, ALogP -0.18, HBA 11, HBD 14, PSA 370.59, QED 0.03
Compound (SMILES): Cc1ccc(OCC(=O)N(Cc2cccs2)c2ccccn2)cc1
InChIKey: JAECINCSXZXFPR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 338.43, ALogP 4.06, HBA 4, HBD 0, PSA 42.43, QED 0.68
Compound (SMILES): CCS(=O)(=O)Nc1ccncc1-c1ccc(C#N)c2ccccc12
InChIKey: OFZKAEMIVDRBLB-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells assessed as reduction in [14C]uric acid uptake measured after 5 mins by liquid scintillation counting method
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 337.4, ALogP 3.54, HBA 4, HBD 1, PSA 82.85, QED 0.79
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3)N1CC(O)C1
InChIKey: GWPZGCNYPPFAFR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 343.44, ALogP 3.11, HBA 2, HBD 1, PSA 40.54, QED 0.92
Compound (SMILES): O=c1cc(CSc2nnc(-c3ccc(Cl)cc3)n2NCc2ccccc2O)occ1O
InChIKey: HJWKNLMWKMUHCR-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 456.91, ALogP 4, HBA 9, HBD 3, PSA 113.41, QED 0.36
Compound (SMILES): N#Cc1ccc2c(c1)CN(C[C@@H]1C[C@H]1CNC(=O)c1ccnc3ccccc13)CC2
InChIKey: JBUWBWVXKLACCD-FPOVZHCZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 396.49, ALogP 3.53, HBA 4, HBD 1, PSA 69.02, QED 0.72
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C[C@@H]1CCN(S(=O)(=O)c1cccc(C(F)(F)F)c1)C2
InChIKey: FFSGHULIEZTJBV-MMTVBGGISA-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 584.6, ALogP 5.1, HBA 6, HBD 0, PSA 85.16, QED 0.24
Compound (SMILES): CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc3ccccc3c2)CC1
InChIKey: MPWDXTPKUOGUTO-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 429.61, ALogP 6.53, HBA 2, HBD 1, PSA 35.58, QED 0.46
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CCCNCC3)c2n1
InChIKey: LCPFTSAYXQZOCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 453.11, ALogP 3.36, HBA 4, HBD 2, PSA 72.94, QED 0.69
Compound (SMILES): COc1cccc2c1OCC(C(=O)c1cc(O)ccc1O)=C2
InChIKey: FLKNMGJNWFQQTP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GAL4-DBD fused human FXR LBD expressed in HEK293T cells assessed as inhibition of CDCA-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 298.29, ALogP 2.77, HBA 5, HBD 2, PSA 75.99, QED 0.67
Compound (SMILES): CCCCS(=O)(=O)Oc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc(C(=O)NN3CCCCC3)c2C)cc1
InChIKey: HIILKHHEWYWFGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 565.52, ALogP 5.79, HBA 7, HBD 1, PSA 93.53, QED 0.33
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ccnc4ccc(Br)cc34)cc2)CC1
InChIKey: DVPVWROTHYIYLX-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 = 5.74 nM (pChEMBL 8.239999771118164)
Descriptors: MW 520.44, ALogP 4.46, HBA 6, HBD 3, PSA 89.18, QED 0.35
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4ccc(C(F)(F)F)cc4)cc23)n1
InChIKey: AJXGHWYKQWIXBJ-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 355.32, ALogP 4.29, HBA 4, HBD 2, PSA 80.48, QED 0.56
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CC(C)CC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: XUGQGIPRVDNNEO-OZEWGZTESA-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 590.04, ALogP 4.51, HBA 9, HBD 4, PSA 168.81, QED 0.25
Compound (SMILES): Cn1nc(-c2ccccc2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: HQUPRQVIQHBPGR-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of full length PHGDH (unknown origin) using 3-phosphoglycerate as substrate incubated for 60 mins in presence of PSAT1, PSPH by resazurin based diaphorase coupled assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.48, ALogP 2.93, HBA 7, HBD 2, PSA 118.87, QED 0.48
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC1(O)CC(=O)c2c(O)c(C)c(O)c(C)c2O1
InChIKey: AROVGDXKOVGSSP-AGRJPVHOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (1 to 321 residues) (unknown origin) using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 456.62, ALogP 6.96, HBA 5, HBD 3, PSA 86.99, QED 0.22
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc4c(C)nn(Cc5cccc(OCCCCCNC(=O)CCC6=[N+]7C(=Cc8c(C)cc(C)n8[B-]7(F)F)C=C6)c5)c4s3)C[C@H]2C)nc1
InChIKey: WAUJZTNSAILDDF-WJOKGBTCSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inverse agonist activity at GAL4-fused human ERRalpha expressed in HEK293 cells assessed as inhibition of transcriptional activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 848.83
Compound (SMILES): Cc1ccc(OC(C)(C)[C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)c(C#N)c1
InChIKey: ZFOIWGFSCMNLFS-LDQXDPCPSA-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 450.54, ALogP 4.96, HBA 6, HBD 1, PSA 101.67, QED 0.54
Compound (SMILES): Cc1ccccc1-c1ccc(Oc2cccc(COc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c2)cc1
InChIKey: CYUIITQFQYIRPU-YTTGMZPUSA-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 663.66, ALogP 6.44, HBA 9, HBD 3, PSA 163.84, QED 0.06
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)cc1
InChIKey: HLPBPZZIFLDNMS-XIFFEERXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 643.77, ALogP 6.4, HBA 6, HBD 5, PSA 138.34, QED 0.1
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)nc1N1CCCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: YGLTVYVQPHJMMM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 504.67, ALogP 4.69, HBA 5, HBD 2, PSA 91.4, QED 0.57
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OCc1ccc(C#N)cc1)CC(=O)N2
InChIKey: BJWWXBQUCYTIFC-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 400.4, ALogP 2.32, HBA 8, HBD 2, PSA 134.4, QED 0.54
Compound (SMILES): O=C(Cn1cccc(NC(=O)Nc2ccc(NC(=O)Nc3cccn(CC(=O)NCc4ccc(Cl)c(Cl)c4)c3=O)cc2)c1=O)NCc1ccc(Cl)c(Cl)c1
InChIKey: CEFTWBNUFUUHAQ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09812
Assay: Inhibition of rat muscle glycogen phosphorylase A assessed as release of inorganic phosphate from glucose-1- phosphate in presence of glycogen after 30 mins by malachite green based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 812.5, ALogP 6.54, HBA 8, HBD 6, PSA 184.46, QED 0.08
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCCNCC3)cn2)ncc1F
InChIKey: IMDAAVXNKFRYNY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 468.61, ALogP 4.34, HBA 9, HBD 3, PSA 90.89, QED 0.49
Compound (SMILES): COC(=O)c1cccc(NC(=O)COc2ccc(C3CCCC3)cc2)c1
InChIKey: BXGIDUPEWAJWHP-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 353.42, ALogP 4.15, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N3CCC(S(N)(=O)=O)CC3)c12
InChIKey: WWYWTCGTQHTFSL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 321.37, ALogP -0.33, HBA 7, HBD 3, PSA 154.78, QED 0.68
Compound (SMILES): CN1CC2CCC(C1)N2C(=O)[C@]12C[C@H]1c1cc(F)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C4(C)CC4)cc3n1C2
InChIKey: CWSDSHIYVCDQNB-CYOAQLCUSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR in human hepatocytes assessed as induction of CYP450 expression
Measurement: EC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 658.84, ALogP 5.9, HBA 6, HBD 1, PSA 91.72, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(/C=C/c4cc(Cl)cc(Cl)c4)cc3)ncc2Cl)c1
InChIKey: CJFPHIFBQQVYKJ-VOTSOKGWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type human EGFR (695 to end residues) using Poly (4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo assay
Measurement: IC50 = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 536.85, ALogP 8.22, HBA 5, HBD 3, PSA 78.94, QED 0.16
Compound (SMILES): CC(C)c1ccc2c(F)c(C(=O)O)[nH]c2c1
InChIKey: BXGMUBIYPWRYHZ-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 221.23, ALogP 3.13, HBA 1, HBD 2, PSA 53.09, QED 0.82
Compound (SMILES): CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)OCCc3ccccc3)C[C@H]12
InChIKey: FZIKZOYYELKBGE-SASJIJFGSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in HEK293T cells pre-incubated for 10 mins before radioligand addition and measured 90 mins after radioligand addition by micro beta scintillation counting analysis relative to control
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 550.04, ALogP 3.05, HBA 10, HBD 3, PSA 122.39, QED 0.25
Compound (SMILES): CN(C/C=C/c1cccc2ccccc12)Cc1coc2ccccc12.Cl
InChIKey: NZAJHCBZDRRREA-RVDQCCQOSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.43, ALogP 5.73, HBA 2, HBD 0, PSA 16.38, QED 0.47
Compound (SMILES): O=C(c1cnc(-c2ccccc2)o1)N1CCN(C(=O)c2cccc(Cl)c2)C(c2ccc(Cl)cc2)C1
InChIKey: MMXPEIZIYJNMNH-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.39, ALogP 5.99, HBA 4, HBD 0, PSA 66.65, QED 0.34
Compound (SMILES): O=Cc1ccc(F)cc1OCc1cn(Cc2ccc3c(c2)C(=O)c2ccccc2C3=O)nn1
InChIKey: JFRVTPJVDRQKBR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid levels using xanthine as substrate after 120 mins by spectrophotometry
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 441.42, ALogP 3.63, HBA 7, HBD 0, PSA 91.15, QED 0.37
Compound (SMILES): O=C(CC[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)NO
InChIKey: XEXPNZOCQBFKMM-OAHLLOKOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.35, ALogP 2.13, HBA 4, HBD 3, PSA 90.79, QED 0.59
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCn1c(=O)c2ccncc2c2ccc(C(=O)O)cc21)C(=O)O
InChIKey: KLAHDVICUJXGHX-FKBYEOEOSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha (unknown origin) (1 to 335 residues) using 5-TAMRA-RADDSDDDDD as substrate after 30 mins by fluorescence imaging method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 713.65, ALogP 0.16, HBA 11, HBD 8, PSA 308.69, QED 0.06
Compound (SMILES): N#Cc1cnn2c3cc(nc12)N1CC[C@@H](C1)OC/C=C/COc1cccc(c1)N3
InChIKey: GVZMICFSQXWBIZ-KROLTMCQSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 388.43, ALogP 2.89, HBA 8, HBD 1, PSA 87.71, QED 0.59
Compound (SMILES): Cc1csc2c(-n3nc(Nc4ccc(N5CCN(C6CC7CCC6C7)CC5)c(F)c4)nc3N)ncnc12
InChIKey: FPGPZMJVRSBDDP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl in human HeLa cells assessed as reduction in AKT phosphorylation at Ser 473 residues pre-incubated for 1 hr before preclustered anti-Axl antibody stimulation by Western blot analysis
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 519.65, ALogP 4.36, HBA 10, HBD 2, PSA 101.02, QED 0.4
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N3CCN(C(=O)C(C)C)C(C(=O)NO)C3)cc2)c2c(n1)CCCC2
InChIKey: PZIAOVIHPUOQLG-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 530.65, ALogP 2.21, HBA 7, HBD 2, PSA 129.14, QED 0.41
Compound (SMILES): OC[C@H](Nc1cnc(-c2cc(Cl)ccc2O)c(-c2ccc3cnccc3c2)c1)c1ccccc1
InChIKey: UMBIRSZUCJNBHB-SANMLTNESA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 467.96, ALogP 6.47, HBA 5, HBD 3, PSA 78.27, QED 0.27
Compound (SMILES): CN1CCCC12CCN(CCOc1ccc3oc(-c4cc5sccc5cn4)c/c(=N\O)c3c1)CC2
InChIKey: HLZMUESXDYVLTB-QUPMIFSKSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 490.63, ALogP 4.94, HBA 8, HBD 1, PSA 74.33, QED 0.32
Compound (SMILES): O/N=c1\cc(-c2cc3cccn3cn2)oc2ccc(OCCN3CCOCC3)cc12
InChIKey: FOTXLRCLGYIXPQ-LYBHJNIJSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 406.44, ALogP 2.75, HBA 8, HBD 1, PSA 84.73, QED 0.41
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2nc(-c3ccncc3)c[nH]2)c1
InChIKey: BBZVXUBFCDUWHJ-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 383.46, ALogP 4.01, HBA 4, HBD 3, PSA 82.7, QED 0.45
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)OCc2ccc(C(=O)N4CCOCC4)cc2C3=O)ccc1F)c1cccs1
InChIKey: ZDQCZPFWOKAHKB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 557.6, ALogP 5.48, HBA 7, HBD 2, PSA 96.97, QED 0.34
Compound (SMILES): O=C(O)CCC(=O)NCc1ccc2c(c1)CC(=O)N2C(=O)c1ccccc1
InChIKey: CXJGNFZNLJNPSI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.37, ALogP 1.9, HBA 4, HBD 2, PSA 103.78, QED 0.76
Compound (SMILES): CN(C/C=C/c1ccccc1)Cc1cccc2cc[nH]c12.Cl
InChIKey: CYJZHNKRDCRSSR-MLBSPLJJSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 276.38, ALogP 4.31, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H]2NC[C@H]3COC(=O)N3C2=O)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: WEUUCSVIFAYVCD-KWXSAKIRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys (Dabcyl)-Arg as substrate by fluorescence assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 663.75, ALogP 1.59, HBA 9, HBD 4, PSA 174.45, QED 0.24
Compound (SMILES): CCNC(=O)c1cc2c(N3CCCC3C(C)(C)OC)ccnc2[nH]1
InChIKey: QORSJGZZLCHTPH-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 330.43, ALogP 2.71, HBA 4, HBD 2, PSA 70.25, QED 0.88
Compound (SMILES): COc1ccccc1-n1cc(COC(=O)C2CCn3c(C(=O)c4ccccc4)ccc32)nn1
InChIKey: AFLUUMVQPAIWBM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate measured after 2 to 5 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 442.48, ALogP 3.54, HBA 8, HBD 0, PSA 88.24, QED 0.32
Compound (SMILES): CCC(=O)Oc1ccc(/C=C2\CC/C(=C\c3ccc(OC(=O)CC)c(OC)c3)C2=O)cc1OC
InChIKey: PJBCJBKRICXJOC-IWGRKNQJSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 464.51, ALogP 5.16, HBA 7, HBD 0, PSA 88.13, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: ICMJQIXGFJMTDS-QIDPRFCVSA-N
Target: Integrin alpha-V/beta-3/alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at integrin alphaVbeta3alphaVbeta5 (unknown origin) expressed in SKOV3 cells assessed as reduction in cell adhesion to fibrinogen after 2 hrs by MTT assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 1701.73
Compound (SMILES): Fc1ccc2c(cnn2-c2cccnc2)c1
InChIKey: KNKWYOLRLDCUSQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11-deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 213.22, ALogP 2.56, HBA 3, HBD 0, PSA 30.71, QED 0.62
Compound (SMILES): N#Cc1ccc(Nc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: UBSRVKJLGYETQD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 394.48, ALogP 4.64, HBA 6, HBD 2, PSA 78.56, QED 0.53
Compound (SMILES): CC(=O)N1CCN(c2nc(-c3ccncn3)cc(=O)n2C)[C@H](C)C1
InChIKey: AABPPUNQWOHVKN-LLVKDONJSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 328.38, ALogP 0.29, HBA 7, HBD 0, PSA 84.22, QED 0.79
Compound (SMILES): O=C(O)c1c(O[C@H]2CN[C@H](C(=O)O)C2)ccc2ccccc12
InChIKey: DXJCGZZEMBNXTB-PWSUYJOCSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]NF608 from eGFP-fused recombinant rat full length GluK1 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.3, ALogP 1.73, HBA 4, HBD 3, PSA 95.86, QED 0.8
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1
InChIKey: GGUONJQHHUWSQC-SKDRFNHKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Biochemical HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384-well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser. Subsequent reagent additions employed an Agilent Bravo. Next, 18 μL of 1.11× enzyme and 1.11× substrate in 1× assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at ambient temperature to allow compound binding to equilibrate. After equilibration, 2 μL of 10×ATP in 1× assay buffer was added to initiate the kinase reaction and the plates were shaken and then incubated at ambient temperature for 120 minutes. At the end of the incubation, 20 μL of 2× stop buffer (streptavidin-Dylight 650 (Thermo #84547B/100 mL), Eu-tagged pY20 antibody (Perkin Elmer #AD0067), EDTA, HEPES, and Triton) was added to quench the reaction. Plates were shaken and centrifuged and then incubated 60 minutes at ambient temperature and then read on a Perkin Elmer Envision (λex=337 nm, λem=665 and 615 nm, TRF delay time=20 μs). HTRF signal=10,000*665 nm reading/615 nm reading.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 330.32, ALogP 1.36, HBA 7, HBD 2, PSA 118.85, QED 0.82
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cccc(OC(F)F)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: YZBAHRMGWPUUEC-VWLOTQADSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 620.71, ALogP 4.84, HBA 8, HBD 1, PSA 97.38, QED 0.38
Compound (SMILES): CCc1cc2cc(NS(=O)(=O)c3ccc(C#N)cc3OC)ccc2n(CC)c1=O
InChIKey: GKWMKPPUPBLQAN-UHFFFAOYSA-N
Target: Bromodomain and PHD finger-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULD4
Assay: Inhibition of human BRPF3 (588 to 701 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 411.48, ALogP 3.26, HBA 6, HBD 1, PSA 101.19, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C(=O)/C(C#N)=N/Nc3ccc(C(F)(F)F)c(Cl)c3)no2)cc1
InChIKey: VJZQDDQCSREVBR-NDZAJKAJSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant human full length EPAC1 assessed as inhibition of EPAC1-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 474.87, ALogP 6.49, HBA 6, HBD 1, PSA 91.28, QED 0.26
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)OCCCO2
InChIKey: PTVPESZXOWXYOX-VCHYOVAHSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B using holo-ACP/acetyl-CoA as substrate assessed as incorporation of [3H] signal in final product preincubated with holo-ACP for 1 hr followed by acetyl-CoA addition measured after 25 mins by liquid scintillation counting method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 357.32, ALogP 2.23, HBA 7, HBD 2, PSA 123.29, QED 0.49
Compound (SMILES): COc1ccc(C2CCCN2Cc2ccc(Oc3ccc(C(N)=O)c4ccccc34)cc2)cc1
InChIKey: PNCDIWXIHLRKGG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from recombinant human mu-opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.55, ALogP 6.08, HBA 4, HBD 1, PSA 64.79, QED 0.37
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc([N+](=O)[O-])o1)C(=O)O
InChIKey: NZIOSFAHAYLFRF-GXRJOMEUSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 308.18, ALogP 0.25, HBA 7, HBD 4, PSA 177.13, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccnc2)c1
InChIKey: RFUOHJLEVAMMSN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 323.78, ALogP 5.05, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CN(C)CCNCc1ccccc1Sc1ccccc1
InChIKey: VLBDUVLSUQLEKE-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63009
Assay: Inhibition of rat His-tagged PRMT1 (11 to 353 residues) expressed in Escherichia coli BL21(DE3) using biotinylated H4 peptide (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of [3H]SAM by microbeta counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 286.44, ALogP 3.49, HBA 3, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2[nH]ccc2c1.Cl
InChIKey: MHNMMNVHYGZTFA-SQQVDAMQSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 344.38, ALogP 5.33, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): CC1(C)Oc2cc(C#Cc3cc(Cl)ccc3F)ccc2-c2[nH]c(-c3c(F)cccc3Cl)nc21
InChIKey: OLLNGTMXDVKPPM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human N-terminal His-tagged COX2 expressed in baculovirus infected Sf21 insect cells assessed as decrease in PGE2 release using arachidonic acid as substrate preincubated for 15 mins followed by arachidonic acid addition measured after 5 mins
Measurement: IC50 = 9880 nM (pChEMBL 5)
Descriptors: MW 481.33, ALogP 7.36, HBA 2, HBD 1, PSA 37.91, QED 0.29
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl
InChIKey: SNXZLJPTQJSGBF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): CC(C)(C)CN(Cc1ccc(/C=C/CN2CCC(N3CCCCC3)CC2)cc1)c1ccnc(Cl)n1
InChIKey: HESMKFIDYQGWOX-BQYQJAHWSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Antagonist activity at human GPR4 expressed in human HeLa cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 496.14, ALogP 6.15, HBA 5, HBD 0, PSA 35.5, QED 0.41
Compound (SMILES): Cc1ccc(OCC(=O)N(Cc2cccs2)C2CCCCC2)cc1
InChIKey: RDFNFNLGHYRKOB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.49, ALogP 4.8, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1cc(NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccc(S(N)(=O)=O)cc2)C3=O)c(C(=O)O)cc1OC
InChIKey: JBAHLGPOCRITQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 90.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 553.55, ALogP 2.14, HBA 8, HBD 3, PSA 182.4, QED 0.33
Compound (SMILES): CCCCOc1ccc(Br)c2c1B(O)O[C@@H]2CN.Cl
InChIKey: OCSDDBGUZOXVNL-HNCPQSOCSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 313.99
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)C(C)C
InChIKey: XAZZJHQEPVCAEX-QHEFXJGPSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Irreversible inhibition of human 20S proteasome beta5 subunit using suc-LLVY-AMC as substrate after 4 hrs at 30 mins time interval by fluorescence assay
Measurement: Ki = 3744 nM (pChEMBL 5.429999828338623)
Descriptors: MW 481.68, ALogP 3.27, HBA 5, HBD 3, PSA 116.9, QED 0.22
Compound (SMILES): CC1(C)Oc2cc(C#Cc3c(F)cccc3C(F)(F)F)ccc2-c2nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIKey: OAWIOKJTCUEUDK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as decrease in IL1beta induced PGE2 release preincubated for 30 mins followed by IL-1beta addition after 16 to 20 hrs by HTRF method
Measurement: IC50 = 835.9 nM (pChEMBL 6.079999923706055)
Descriptors: MW 512.47, ALogP 6.67, HBA 4, HBD 1, PSA 85.49, QED 0.23