lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](OC(=O)c1cccnc1)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C/c1ccccc1)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)/C=C/c4ccc([N+](=O)[O-])cc4)CC3=CC[C@]12O
InChIKey: OZNISMDBXGIPAO-JDLYMNTESA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at TLR4 (unknown origin) expressed in human AD293 cells assessed as inhibition of LPS/ATP-stimulated TLR4/NF-kB signaling pathway after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 792.88, ALogP 6.32, HBA 12, HBD 3, PSA 195.62, QED 0.05
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)N(CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: WJRIBICRUBPMMX-RJEWGMQKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1583.66
Compound (SMILES): N#Cc1cnn2c3cc(nc12)N1C[C@H](C[C@@H]1CO)OC/C=C/COc1cccc(c1)N3
InChIKey: RASRMRCZBGQRRX-BLCBEDNYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.46, ALogP 2.25, HBA 9, HBD 2, PSA 107.94, QED 0.58
Compound (SMILES): CCCOc1cc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: PFBKWSFVZLKUHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 464.6, ALogP 4.7, HBA 4, HBD 2, PSA 84.5, QED 0.56
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)NC(=O)NC4CCCCC4)cc3)nc3ccccc3c2=O)cc1
InChIKey: DQHQALKAYSYBQN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 605.74, ALogP 4.75, HBA 8, HBD 3, PSA 139.26, QED 0.19
Compound (SMILES): N#Cc1cnn2c3cc(nc12)N1CC[C@@H](C1)OCCCCOc1cc(cc2c1NC(=O)CC2)N3
InChIKey: SASZUXRNQTXQCM-SFHVURJKSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 459.51, ALogP 3, HBA 9, HBD 2, PSA 116.81, QED 0.53
Compound (SMILES): CC1(C)Oc2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2[nH]c(-c3c(F)cccc3Cl)nc21
InChIKey: JVDFDIAFZIRREG-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 = 191.4 nM (pChEMBL 6.71999979019165)
Descriptors: MW 472.87, ALogP 7.85, HBA 2, HBD 1, PSA 37.91, QED 0.3
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCCC(c3ccccc3)C2)c1
InChIKey: DUVLGZHVLHPLOD-QXMHVHEDSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 377.44, ALogP 2.69, HBA 3, HBD 2, PSA 92.5, QED 0.78
Compound (SMILES): Cc1nn(-c2ccccn2)c2cc(-c3ccc(CCC(=O)O)cc3)ncc12
InChIKey: FQQAQMBKNVNIQY-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 358.4, ALogP 3.81, HBA 5, HBD 1, PSA 80.9, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: ZQUQMAVXRZYHKP-QMNFWDIPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2 receptor expressed in CHO cell membranes after 120 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 1824.22
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)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: OGUSYWYQOPUEMU-INLGIXMQSA-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 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 2092.57
Compound (SMILES): CCC(NC(=O)c1cnn2cc(Cl)cnc12)c1ccc(OC)cc1
InChIKey: HQMXRXDKESFKAQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition after 60 mins by scintillation proximity assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 344.8, ALogP 3.27, HBA 5, HBD 1, PSA 68.52, QED 0.77
Compound (SMILES): COc1ccc(/C=N/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: VDNHCZWTCMFPMX-ZIOPAAQOSA-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 = 94110 nM (pChEMBL 4.03000020980835)
Descriptors: MW 304.35, ALogP 4.01, HBA 4, HBD 1, PSA 54.18, QED 0.58
Compound (SMILES): CC1(C)OB(c2ccc3sc4c(c3c2)CCN(Cc2cccnc2)C4)OC1(C)C
InChIKey: XJVCPDCHMUCBDC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of CYP17 in Sprague-Dawley rat testes microsomes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pretreated for 5 mins followed by substrate and cofactor addition after 60 mins by LC/Ms analysis
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 406.36
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(-c2cccc(Cl)c2)no1)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: IEYYHWFOJFXPGP-OFQAEJFBSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 609.06, ALogP 4.55, HBA 6, HBD 4, PSA 161.54, QED 0.15
Compound (SMILES): Cc1nc(Nc2ccccc2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: UNVBFURIHRAGGO-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 444.57, ALogP 4.2, HBA 9, HBD 3, PSA 90.89, QED 0.41
Compound (SMILES): COC(=O)/C=C/Oc1c(OC)cccc1[C@@H]1O[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H](c2ccc(Br)cc2)[C@@H]1[N+](=O)[O-]
InChIKey: XHYJMCKLHBLVNY-SZHIFFBKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain expressed in Escherichia coli BL21-CodonPlus (DE3) using pNPP as substrate measured for 2 mins
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 685.53, ALogP 6.47, HBA 8, HBD 0, PSA 117.44, QED 0.06
Compound (SMILES): CCc1ccc(Oc2cc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)ncn2)cc1
InChIKey: ZWNJXGBYRPSQML-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 442.56, ALogP 4.63, HBA 5, HBD 0, PSA 58.56, QED 0.58
Compound (SMILES): C=CC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
InChIKey: IGOFQHGDEGZDKJ-JKSUJKDBSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus expression system using tyr 04 as substrate measured within 60 mins by Z-LYTE assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 448.47, ALogP 3.38, HBA 7, HBD 2, PSA 94.6, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccn2cnnc2c1
InChIKey: WMPWQOCETBJYTB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT V559D/T670I double mutant (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 2147.2 nM (pChEMBL 5.670000076293945)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): C[C@@]1(c2cc(CNC3CC3)c(F)cc2F)CCSC(N)=N1
InChIKey: ORANLJDZFUCKMO-HNNXBMFYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by cell free assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.4, ALogP 2.88, HBA 4, HBD 2, PSA 50.41, QED 0.9
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1ccccn1
InChIKey: HTRIQCMSXMSDKF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 347.44, ALogP 4.08, HBA 4, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): COc1cc(/C=N/O)c(O)c(CN2CCC(CN3CCc4cc(OC)c(OC)cc4C3)CC2)c1
InChIKey: QTQLBIWUKYHKCU-MZJWZYIUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of tabun-induced inhibition of human AChE assessed as dissociation constant using acetylthiocholine as substrate preincubated for 30 mins followed by substrate addition measured at 5 to 180 mins by Ellman's method
Measurement: Kd = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 469.58, ALogP 3.5, HBA 8, HBD 2, PSA 86.99, QED 0.35
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4F)nc3C2=O)COc2cc(C#N)ccc21
InChIKey: OEAGNKPUFCSDIG-FQEVSTJZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propyl)amino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f]-[1,3,2]diazaborinin-4-ium-5-uide binding to human N-terminal GST/His-tagged RIPK1 (1 to 375 residues) expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 445.45, ALogP 2.36, HBA 6, HBD 0, PSA 91.46, QED 0.62
Compound (SMILES): CCCCNc1nc(N)nc2ccn(CCCc3ccccc3)c12
InChIKey: WJXNVAJWIRABLY-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 323.44, ALogP 3.86, HBA 5, HBD 2, PSA 68.76, QED 0.62
Compound (SMILES): Cc1cc(-c2cc(C(=O)N[C@H]3CC[C@H](C)CC3)c(=O)n(Cc3ccc(F)cc3)n2)ccc1Cl
InChIKey: QWXIOMLHSNPVCF-OQIWPSSASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation and luminescence counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 467.97, ALogP 5.37, HBA 4, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): CC(C)c1c[nH]c2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c12
InChIKey: BMDKUTRDPMRROC-JOCQHMNTSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 301.44, ALogP 3.37, HBA 4, HBD 2, PSA 56.84, QED 0.91
Compound (SMILES): N#Cc1ccc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc1Cl
InChIKey: ZFEDARIKGLHKFD-ABAIWWIYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 370.8, ALogP 2.35, HBA 7, HBD 2, PSA 129.75, QED 0.85
Compound (SMILES): COc1ccc(C2c3ccc4cccnc4c3Oc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: UIYNBKZEXYKPIY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate pretreated for 10 mins followed by substrate addition measured after 15 mins by spectrophotometry based Ellman method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 409.49, ALogP 5.39, HBA 5, HBD 1, PSA 70.26, QED 0.42
Compound (SMILES): CCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
InChIKey: HEXGKPRMUKYMCW-ZDCRXTMVSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of beta-galactosidase in human PBMC using 4-methylumbelliferyl beta-D-galactopyranoside as substrate at pH 4.3 after 2 hrs by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 217.31, ALogP -0.13, HBA 4, HBD 4, PSA 72.72, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(Cl)c(OCc2ccc(Cl)cc2)c1
InChIKey: PQMQBPCPEFYTKT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 312.15, ALogP 3.69, HBA 3, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): COC(=O)c1ccc2cccc(SSc3cccc4ccc(C(=O)OC)nc34)c2n1
InChIKey: RPTOOJSTBPXQMY-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 436.51, ALogP 5.16, HBA 8, HBD 0, PSA 78.38, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(O)c2)c1
InChIKey: REYVCEPLQOPGTM-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 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 338.79, ALogP 5.36, HBA 2, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccs1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)c1nc2ccccc2s1
InChIKey: IYHALGWRDPSZCQ-QBCKSJLUSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 770.94, ALogP 2.72, HBA 11, HBD 9, PSA 245.64, QED 0.03
Compound (SMILES): N[C@@H](CCP(=O)(O)[C@@H](O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: CAYKXAFYYYAPJS-GXSJLCMTSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 318.22, ALogP 0.66, HBA 6, HBD 4, PSA 163.99, QED 0.32
Compound (SMILES): O=C(c1c[nH]c2ccccc12)N1CCN(C(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1
InChIKey: YYVCGCPHDGNAQA-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 478.38, ALogP 5.81, HBA 2, HBD 1, PSA 56.41, QED 0.4
Compound (SMILES): O/N=C/c1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCCO5)CC3)cc12
InChIKey: NROVFAZNNKPZNQ-YZSQISJMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 467.53, ALogP 2.6, HBA 10, HBD 2, PSA 104.29, QED 0.23
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C1CC1
InChIKey: YBOYWYPZUYVOHH-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 540.48, ALogP 5.31, HBA 3, HBD 1, PSA 100.48, QED 0.35
Compound (SMILES): CN(C/C=C/c1cccc(F)c1)Cc1cccc2cc[nH]c12.Cl
InChIKey: JVROFCFFSXEZRY-CVDVRWGVSA-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 294.37, ALogP 4.45, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): CCn1c(C(=O)NC(C)CO)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1
InChIKey: CUJGEZNCYGSMKW-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 486.7, ALogP 5.35, HBA 5, HBD 3, PSA 83.72, QED 0.34
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CO)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: AXWUIQXZIUVDOS-QLGJVKOQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 (172 to 833 residues) assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by peroxidase coupled enzyme assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 2589.03
Compound (SMILES): CCn1c2c(c(=O)n(C)c1=O)C(c1ccc(C)cc1)C1=C(COC1=O)N2
InChIKey: UVXLCDRWDGHQDE-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BI-BODIPY binding to BRDT bromodomain 1 (29 to 134 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 353.38, ALogP 1.24, HBA 7, HBD 1, PSA 82.33, QED 0.82
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2ccc3ccccc3c21
InChIKey: WVTLXWYTYRBLHG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scintillation counting method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 349.45, ALogP 5.09, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): COc1ccc(-n2c(N(C)c3ccc(OC)c(OC)c3)cnc2SCc2c(F)cccc2F)cc1
InChIKey: JCKNYVPCZLTWCY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 497.57, ALogP 6.24, HBA 7, HBD 0, PSA 48.75, QED 0.26
Compound (SMILES): CN(C/C=C/c1cccc2ccccc12)Cc1ccc2c(c1)CCO2.Cl
InChIKey: RDFQUVMUCIXTLE-SZKNIZGXSA-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 analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 329.44, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccccc2)CC1
InChIKey: ABOBMBIQQPJTMJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 349.48, ALogP 3.18, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): COCc1cc(-c2nc(-c3ccc(-c4ccc(C(=O)O)c(F)c4)cc3)no2)ccc1-c1ccccc1C
InChIKey: PFNGHLYNRDTGLA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]-S1P from S1P1 receptor (unknown origin) expressed in CHOK1 cells after 60 mins by microbeta scintillation proximity assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 494.52, ALogP 7.03, HBA 5, HBD 1, PSA 85.45, QED 0.26
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCCc1ccccc1
InChIKey: CZQGDWWKVFMWFS-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 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 312.46, ALogP 4.14, HBA 4, HBD 2, PSA 63.83, QED 0.68
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc21
InChIKey: INRQRAGIFFPFRI-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 412.42, ALogP 4.87, HBA 4, HBD 1, PSA 58.12, QED 0.67
Compound (SMILES): N#Cc1cnc(-c2cccc3ncnn23)cn1
InChIKey: PGPARSKOVPYPPP-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 222.21, ALogP 1.06, HBA 6, HBD 0, PSA 79.76, QED 0.61
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3ccco3)nc3sc(C)cc23)C1=O
InChIKey: KIMHKKVGAASUPR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged recombinant human wild-type FLT3 (564 to end residues) expressed in baculovirus infected sf21 cells using Abltide as substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 170.7 nM (pChEMBL 6.769999980926514)
Descriptors: MW 340.36, ALogP 2.9, HBA 7, HBD 1, PSA 88.33, QED 0.74
Compound (SMILES): CCc1ccccc1-c1cnc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: MKQHKMLZVXCNPR-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 315.38, ALogP 3.83, HBA 4, HBD 2, PSA 80.48, QED 0.6
Compound (SMILES): O[C@]1(Cc2cc(-c3cn[nH]c3)on2)CC[C@@H](Cc2ccc(Cl)cc2)CC1
InChIKey: CLYRNYIXMLBOSD-SGNKCFNYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 371.87, ALogP 4.42, HBA 4, HBD 2, PSA 74.94, QED 0.7
Compound (SMILES): O=C(CNC(=O)c1ccc(-c2cnc(Nc3ccccc3)nc2OCC2CCNCC2)cc1)Nc1ccccc1
InChIKey: HIHWFCZRULFBLX-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin) containing kinase domain and UBA domain using STK S1 as substrate after 20 mins by HTRF assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 536.64, ALogP 4.63, HBA 7, HBD 4, PSA 117.27, QED 0.23
Compound (SMILES): O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(Cl)cc1
InChIKey: IGATXMWTNQVGPI-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 450.39, ALogP 4.54, HBA 3, HBD 2, PSA 65.2, QED 0.58
Compound (SMILES): COc1ccc(-c2[nH]nc(C)c2-c2nc(C)c3c(=O)[nH]c(C)nn23)cn1
InChIKey: QERPBOPSIBRTHF-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 351.37, ALogP 1.8, HBA 7, HBD 2, PSA 113.85, QED 0.58
Compound (SMILES): Cc1c(S(C)(=O)=O)c(-c2cc(F)cc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
InChIKey: DMKVQMFONHHNMZ-HUESYALOSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 1131.8
Compound (SMILES): O=C(O)C[C@H]1CCN1c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: ONYFWCCHANZSDV-OAHLLOKOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 366.24, ALogP 4.63, HBA 3, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): CN(CCCc1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: OFTRLNQIEGDSGG-UHFFFAOYSA-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 analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.5, ALogP 5.35, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
InChIKey: OCMURZLTDYDELG-UZXRVZLOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 659.57, ALogP 5.11, HBA 6, HBD 4, PSA 133.47, QED 0.3
Compound (SMILES): Nc1nc(N)c2c(OCC3CCN(C(=O)c4cccc([125I])c4)CC3)cccc2n1
InChIKey: LWSXLHSNXPRZQS-ONBQKKEBSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 503.34, ALogP 3.33, HBA 6, HBD 2, PSA 107.36, QED 0.53
Compound (SMILES): CCN(CCCCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1
InChIKey: SRHAVXMMGYCXPD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 461.63, ALogP 6.58, HBA 5, HBD 1, PSA 49.77, QED 0.2
Compound (SMILES): COc1ccccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl
InChIKey: ZSJZFQYZRPVDMF-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 377.45, ALogP 2, HBA 7, HBD 1, PSA 72.28, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)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: FIVKUUAVZKXJBD-ZTYVOHGWSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1001.29
Compound (SMILES): CC(C)Oc1ccc(/C=C2\CCn3c2nc2cc(NCCCN(C)C)c(F)cc2c3=O)cc1
InChIKey: SAEPJGRKNXFTLL-XMHGGMMESA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 450.56, ALogP 4.63, HBA 6, HBD 1, PSA 59.39, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCc1c(O)c(O)cc(OC)c1OC
InChIKey: RZQMRTGRFDGBDE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 352.52, ALogP 5.97, HBA 4, HBD 2, PSA 58.92, QED 0.32
Compound (SMILES): CN(C)Cc1ccc2c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c(Cl)ccc2c1
InChIKey: VDBJPTBJJMQNOW-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 429.91, ALogP 4.6, HBA 3, HBD 2, PSA 65.2, QED 0.47
Compound (SMILES): CCN1CCN(c2ccc3oc([C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)N(COC(=O)C(C)(C)C)C4=O)cc3n2)CC1
InChIKey: VIIMOFMRKDLODD-YTTGMZPUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 3.5 hrs by ELISA
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 618.69, ALogP 2.93, HBA 10, HBD 1, PSA 137.76, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cn(C)c4ccccc34)ncn2)c(OC)cc1N(C)CCN(C)C
InChIKey: IFOIDOQJOBWHQI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR T790M/L858R double mutant (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1OCc1cccc(Cl)c1
InChIKey: HWFVVNKKOCWCTM-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 304.77, ALogP 4.24, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): Cc1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)c1
InChIKey: DJCOLFWPTCLXNV-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 336.82, ALogP 5.96, HBA 1, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(CC3CCCN3)c2n1
InChIKey: LVJGPCQGQKMJHE-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 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 439.08, ALogP 2.8, HBA 4, HBD 2, PSA 72.94, QED 0.72
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2ccc(OC)c(OC)c2)C2=C(CCCC2=O)O3)cc1
InChIKey: SZRDZBBYRSXCJF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 459.5, ALogP 4.78, HBA 8, HBD 1, PSA 91.8, QED 0.56
Compound (SMILES): O=C(Cn1c(-c2ccccc2)cc2ccccc21)NCc1ccccn1
InChIKey: LHKSZDXILCOKIZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 1424 nM (pChEMBL 5.849999904632568)
Descriptors: MW 341.41, ALogP 4.02, HBA 3, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): COc1ccc(-c2cc3c(cc2F)ncc2ncc(=O)n(C4CCN(CC#N)CC4)c23)cn1
InChIKey: FYMAVTUPXXOKHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 444.47, ALogP 3.31, HBA 8, HBD 0, PSA 96.93, QED 0.35
Compound (SMILES): CC(=O)CC(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: SUDBEUCSOCEEDT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min interval for 3 mins by Ellmans method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 381.52, ALogP 4.18, HBA 4, HBD 2, PSA 71.09, QED 0.48
Compound (SMILES): Cc1nc(-c2cnn3c2CN(CC2CCCC2O)CC3)c2c(=O)[nH]cnn12
InChIKey: OTGWXKUTFIPMEB-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 369.43, ALogP 0.57, HBA 8, HBD 2, PSA 104.34, QED 0.7
Compound (SMILES): O=C(O)C1CC2(CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)Oc2ccccc21
InChIKey: BQUXJHUPRVVKRY-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin) by HTS assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 508.5, ALogP 5.63, HBA 5, HBD 2, PSA 91.34, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)NC1CCN(C(=O)c2nc3c(C(N)=O)cc(F)cc3[nH]2)CC1
InChIKey: JWOWIGMGAXGVQY-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 405.43, ALogP 1.93, HBA 5, HBD 3, PSA 130.41, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(N(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIKey: AQBOZCORBWWYIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 2 to 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 634.74, ALogP 5.02, HBA 8, HBD 3, PSA 125.01, QED 0.22
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1cccc(C(=O)O)c1)C[C@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: LSBRKYXIZOVMPC-IFMALSPDSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs by luminescence assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 523.49, ALogP 5.13, HBA 6, HBD 2, PSA 103.32, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)O)c(CC[C@@H]2CCC[C@@H]2NC(=O)C2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: KXWMXOZYHJJCBI-DFBJGRDBSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in HEK293 microsomes assessed as reduction in PGE2 production using PGH2 as substrate after 2.5 mins by LC-MS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 502.58, ALogP 5.85, HBA 3, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): C[C@@H](Oc1cc2ccn(CCC(=O)O)c2cc1Cl)c1ccccn1
InChIKey: WYYXZQUXLUWUQJ-GFCCVEGCSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 344.8, ALogP 4.3, HBA 4, HBD 1, PSA 64.35, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/c2ccc(-c3nnc(S)n3/N=C/c3cccc([N+](=O)[O-])c3)cc2)c1
InChIKey: QFPBRBYGEOXXLH-RNIAWFEPSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR pre-incubated 2 mins before dihydrofolic acid substrate addition and measured over 10 mins in presence of NADPH
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 473.47, ALogP 4.68, HBA 10, HBD 1, PSA 141.71, QED 0.18
Compound (SMILES): CCc1cc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3Cl)cc2F)ccn1
InChIKey: AWJWSLQQMDYKEK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 422.89, ALogP 5.89, HBA 5, HBD 0, PSA 52.31, QED 0.39
Compound (SMILES): COc1ccc(-c2nc(C(=O)n3nc(C)cc3C)co2)cc1
InChIKey: QTADGKIGBQYCPG-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 297.31, ALogP 2.85, HBA 6, HBD 0, PSA 70.15, QED 0.74
Compound (SMILES): O=C(CCCCN1C(=O)[C@H](CO)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: SJDNHDHNOASAEM-KRWDZBQOSA-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 381.43, ALogP 1.91, HBA 5, HBD 3, PSA 102.23, QED 0.39
Compound (SMILES): CCn1c(C(=O)NCCN(C)C)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1
InChIKey: RTEGDIBLJLIZTC-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 499.74, ALogP 5.53, HBA 5, HBD 2, PSA 66.73, QED 0.34
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc1n2[C@H](CN2CCOCC2)C[C@@H]1Cc1ccccc1
InChIKey: KDHKQAZRLZNKIT-GOTSBHOMSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 442.56, ALogP 4.91, HBA 6, HBD 0, PSA 56.32, QED 0.44
Compound (SMILES): O=C(CC1(c2ccccn2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: PFGZGJYYNIOIKA-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 = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 342.44, ALogP 1.34, HBA 4, HBD 2, PSA 73.66, QED 0.87
Compound (SMILES): COc1cc(Br)c(/C=C2\CC(C)CC(=C\c3nc(C)c(C)nc3C)/C2=N/O)cc1OC
InChIKey: CPKHEFISZPLMBT-POLYYXPVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (unknown origin) (645 to 1186 residues) expressed in baculovirus infected Sf-9 cells preincubated for 10 mins followed by ATP addition measured after 1 hr by DELFIA/Time-Resolved fluorometry
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 486.41, ALogP 5.91, HBA 6, HBD 1, PSA 76.83, QED 0.43
Compound (SMILES): c1ccc(-n2nccc2-c2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: KFIBYHMDSMCFHE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 484.56, ALogP 3.14, HBA 10, HBD 1, PSA 93.46, QED 0.44
Compound (SMILES): CC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cn(C)nc4C)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIKey: RWZJXPSNVCNPSC-JOCHJYFZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human NCI-H1975 cells assessed as reduction in STAT3 phosphorylation incubated for 2 hrs
Measurement: IC50 = 75.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 505.6, ALogP 3.51, HBA 8, HBD 3, PSA 107, QED 0.35
Compound (SMILES): Cn1ccc2cc(CN3CCC(N(Cc4ccccc4)C(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)ccc21
InChIKey: CIXQTOCJDQFIDM-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 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 538.59, ALogP 7.03, HBA 3, HBD 1, PSA 40.51, QED 0.27
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2sc(N3CC=CCC3)nc12
InChIKey: BHLFQIMEGBJYDV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 388.88, ALogP 3.97, HBA 6, HBD 1, PSA 71.25, QED 0.68