lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1sc(C(N)=O)c2c1-c1sncc1CC2
InChIKey: PJGCBELMRGKAMA-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 266.35, ALogP 2.08, HBA 5, HBD 1, PSA 65.21, QED 0.9
Compound (SMILES): CO[C@@H]1C2C(=O)c3c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c(CC=C(C)C)c3O[C@@]23[C@H]2C[C@@H]1C(=O)[C@]3(C/C=C(/C)C(=O)O)OC2(C)C
InChIKey: JWONYMWYNKYLCN-HPONLTHJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate incubated for 10 mins measured for 30 mins by spectrometric analysis
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 662.82, ALogP 6.97, HBA 8, HBD 3, PSA 139.59, QED 0.17
Compound (SMILES): CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(F)c2)CC1
InChIKey: ZIPLARAAYQQKNP-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 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 401.5, ALogP 5.26, HBA 2, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): c1ccc(C2=NC3=C(CCSC3)CN2)cc1
InChIKey: GMXSNWFSVPWHMA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of tankyrase-2 (unknown origin)
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 230.34, ALogP 2.43, HBA 3, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): CC(=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](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: PSGPIIUGWVBMFI-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1001.29
Compound (SMILES): Cc1cccc(Sc2nn(CC3CCNCC3)c3ncnc(N)c23)c1
InChIKey: JBBMCVYXSKRHOX-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 354.48, ALogP 2.87, HBA 7, HBD 2, PSA 81.65, QED 0.75
Compound (SMILES): O=C1NC(=S)N2C(=O)C3Nc4ccccc4C3C=C12
InChIKey: KGXKMNWKEWIORQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 271.3, ALogP 0.71, HBA 4, HBD 2, PSA 61.44, QED 0.68
Compound (SMILES): Cc1cc(Nc2cccc(F)c2)c2c(c1N)C(=O)c1ccccc1C2=O
InChIKey: OTAPRFKQDKDOES-UHFFFAOYSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.36, ALogP 4.24, HBA 4, HBD 2, PSA 72.19, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C/c2cccc(/C=N/c3cccc(S(N)(=O)=O)c3)c2)c1
InChIKey: XABUAKOMRVZHMS-RNIAWFEPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 3347 nM (pChEMBL 5.46999979019165)
Descriptors: MW 442.52, ALogP 2.48, HBA 6, HBD 2, PSA 145.04, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](c2csc(-c3ccccc3NC(=O)c3ncc[nH]3)n2)C1
InChIKey: WSTBNDDBNXWHQU-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 431.54, ALogP 2.92, HBA 6, HBD 2, PSA 108.05, QED 0.65
Compound (SMILES): CC(C)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: IUWGDEWVLXCEFV-NRFANRHFSA-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 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 393.49, ALogP 3.57, HBA 4, HBD 2, PSA 82, QED 0.43
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cn2)n1
InChIKey: ZIWFXQFVSGOWAZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 514.68, ALogP 3.48, HBA 10, HBD 2, PSA 116.24, QED 0.49
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(Oc4ccccc4)cc3)SC2=S)cc1
InChIKey: HHTVJTCIDBIDQQ-STZFKDTASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 447.54, ALogP 5.58, HBA 5, HBD 1, PSA 66.84, QED 0.39
Compound (SMILES): CN(C)[C@H]1CC[C@H](N(C)c2ncnc3[nH]cc(C4CCOCC4)c23)CC1
InChIKey: CZFHBZFDFYPOFD-WKILWMFISA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 357.5, ALogP 3.16, HBA 5, HBD 1, PSA 57.28, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCOc3ccc4ccc(=O)oc4c3)cc2-c2cccc(Cl)c2)cc1
InChIKey: KFKDLUWHGCASGF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 56520 nM (pChEMBL 4.25)
Descriptors: MW 565.99, ALogP 4.18, HBA 9, HBD 1, PSA 143.72, QED 0.17
Compound (SMILES): Cc1cc(C)cc(C2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3)c(F)c2)c1
InChIKey: RJSQEFZXMBCIQM-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 = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 418.51, ALogP 5.67, HBA 3, HBD 1, PSA 55.56, QED 0.56
Compound (SMILES): N#C/C(=N\Nc1cc(F)c(F)c(F)c1)C(=O)c1noc2ccccc12
InChIKey: KUUHEHTZHVFFDO-WSDLNYQXSA-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 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 344.25, ALogP 3.42, HBA 6, HBD 1, PSA 91.28, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCC[C@]3(C)C(=O)NO)cc2)c2ccccc2n1
InChIKey: XCMYDYMUMRJGDR-VWNXMTODSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 469.56, ALogP 3.46, HBA 6, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H]1CCC[C@@H]1N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C
InChIKey: ZSOUUNNYISZBIK-QRKPAYBDSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTH1 receptor expressed in human GP2.3 cells assessed as induction of cAMP after 12 to 20 mins by luciferase reporter gene assay
Measurement: EC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 4298.14
Compound (SMILES): CNCCCn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1cc(OC)cnc1-2
InChIKey: PWLYAHAXYULARD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) assessed as decrease in hydrolysis of phosphodiester linkage between tyrosine residue and the 3' end of 5'-[32P]-DNA after 15 mins by PAGE analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.39, ALogP 2.13, HBA 8, HBD 1, PSA 116.36, QED 0.3
Compound (SMILES): O=c1[nH]ncc2c1Sc1cn[nH]c(=O)c1S2
InChIKey: PJDYCMFGNTUVHP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in CHO cells assessed as reduction in [3H] 2-deoxyglucose uptake
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 252.28, ALogP 0.47, HBA 6, HBD 2, PSA 91.5, QED 0.6
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: SRCSTPATGCALRY-LWMHEAGWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 28.88 nM (pChEMBL 7.539999961853027)
Descriptors: MW 526.64, ALogP 4.64, HBA 5, HBD 4, PSA 104.48, QED 0.12
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCCCCN[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@H]3CO)cccc12
InChIKey: UQDXIILZCYJPNV-GXWFBMCDSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Competitive inhibition of Bovine liver beta-galactosidase using 4-nitrophenyl beta-D-galactopyranoside as substrate pre-incubated for up to 5 mins before substrate addition
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 495.64, ALogP 0.41, HBA 8, HBD 6, PSA 142.36, QED 0.23
Compound (SMILES): COc1ccc(Cc2nn3c([C@@H](CCC(O)c4ccccc4)[C@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC
InChIKey: JXGMRVXIFFTDMM-LTGDSAQFSA-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 = 9.35 nM (pChEMBL 8.029999732971191)
Descriptors: MW 492.58, ALogP 3.31, HBA 8, HBD 3, PSA 121.97, QED 0.31
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)cc1
InChIKey: XSEVZDJPQQSGDW-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 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 595.7, ALogP 3.91, HBA 9, HBD 3, PSA 148.49, QED 0.13
Compound (SMILES): O=c1cc(CSc2nnc(-c3ccccc3)n2NCc2ccc(O)cc2O)occ1O
InChIKey: HQTGZKSNAZZTFL-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 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 438.47, ALogP 3.05, HBA 10, HBD 4, PSA 133.64, QED 0.32
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCCC4)cc(C(F)(F)F)c3)ccc21
InChIKey: JETMDPCRAJXEPR-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 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 495.55, ALogP 5.47, HBA 5, HBD 1, PSA 61.36, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc(I)cc32)cc1
InChIKey: QVOINBOPBOAVDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 624.2 nM (pChEMBL 6.210000038146973)
Descriptors: MW 501.33, ALogP 1.58, HBA 5, HBD 4, PSA 125.68, QED 0.29
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(C(=O)Nc2cnccn2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(F)cc1F
InChIKey: DPWGPDVRKVDOEB-KYJUHHDHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome pretreated for 15 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substrate addition by fluorescence assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 720.82, ALogP 3.47, HBA 7, HBD 5, PSA 174.52, QED 0.17
Compound (SMILES): Cc1cc(C)c(CN2CCc3c(Cl)cc([C@@H](CO)[C@H]4CCCO4)c(Cl)c3C2=O)c(=O)[nH]1
InChIKey: MGRNSIQUUQNPAS-IEBWSBKVSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 465.38, ALogP 3.75, HBA 4, HBD 2, PSA 82.63, QED 0.7
Compound (SMILES): CCCCCCC[C@H]1O[C@@H]1C(OC(=O)c1ccc(I)cc1)C(=O)NC(C)(C)C
InChIKey: BQGXUQIGLWRXND-YTYFACEESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K using Z-Phe-Arg-MCA as fluorogenic substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by fluorimetric analysis
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 501.41, ALogP 4.86, HBA 4, HBD 1, PSA 67.93, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](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](Cc1ccc(O)cc1)C(N)=O)[C@H](C)O)C(C)C
InChIKey: AUHJXHCVECGTKR-GWKRJASESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human Y2R expressed in CHO cell membranes after 60 mins by liquid scintillation method
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 4049.53
Compound (SMILES): NC(=O)c1cccc(C2C[C@H]3CC[C@H](C2)N3CC(O)Cc2ccccc2)c1
InChIKey: OEPRBIZQOXUSFS-JAZPPYFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 364.49, ALogP 3.1, HBA 3, HBD 2, PSA 66.56, QED 0.83
Compound (SMILES): COc1cc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIKey: DFPVLUMVNBGQOL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 531.46, ALogP 8.23, HBA 4, HBD 0, PSA 27.05, QED 0.23
Compound (SMILES): Cc1ncc(F)cc1NC(=O)C[C@H](C(=O)N[C@@H]1C(=O)N2CC3(CC3)CN2C(=O)c2ccccc21)C1CC1
InChIKey: WLQXBRYTQYYCMW-REWPJTCUSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2a expressed in HEK293 cells using GAL4-VP16 fusedTNFalpha (1 to 76)-NTF as substrate after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 505.55, ALogP 2.73, HBA 5, HBD 2, PSA 111.71, QED 0.63
Compound (SMILES): O=C(O)CCCCCCCC(=O)N1CCC(Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(O)cc2O)C3)CC1
InChIKey: CLFMPGYYTNKRIO-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1 protein incubated for 2 mins
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 559.69, ALogP 4.02, HBA 7, HBD 4, PSA 147.48, QED 0.29
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)CCc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1OC(C)=O
InChIKey: NRSNOLRJEBKBPN-GIDUJCDVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human TZM-bl cells infected with CCR5-tropic HIV-1 Bal assessed as inhibition of viral entry after 3 days by luciferase reporter gene assay
Measurement: EC50 = 16250 nM (pChEMBL 4.789999961853027)
Descriptors: MW 516.51, ALogP 4.91, HBA 8, HBD 1, PSA 141.91, QED 0.13
Compound (SMILES): CN(C)c1cc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)ncn1
InChIKey: LOTLGZUXHGUCOE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by biochemical assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 400.27, ALogP 4.53, HBA 6, HBD 2, PSA 82.62, QED 0.52
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(S(=O)(=O)NC(=O)CC(=O)O)cc2)C1)c1cccc2ccccc12
InChIKey: AXHVMTMPUJBPQT-MJGOQNOKSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by fluo-4AM dye based FLIPR assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 481.57, ALogP 3.05, HBA 6, HBD 3, PSA 115.81, QED 0.42
Compound (SMILES): O=C(c1cc(C(F)(F)F)ccc1-n1nccn1)N1C[C@@H]2CN(c3nc4cc(Cl)ccc4o3)C[C@@H]2C1
InChIKey: BQUQHXBDGSNODR-OKILXGFUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 502.88, ALogP 4.29, HBA 7, HBD 0, PSA 80.29, QED 0.42
Compound (SMILES): CCc1cc(O)ccc1-c1ccc2c(-c3nc4c([nH]3)CN(S(C)(=O)=O)CC4)n[nH]c2c1
InChIKey: KUKFSDIYNJXUBZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST tagged human recombinant JAK1 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 437.53, ALogP 3.21, HBA 5, HBD 3, PSA 114.97, QED 0.45
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC3CCN(c4nc5cc(Cl)ccc5o4)C3C2)c1
InChIKey: JGXJJPWZJPFIBR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.91, ALogP 3.72, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): Cc1ccc(C#Cc2ccc(/C=C3\CC(CO)(COC(=O)c4cn(C)c5ccccc45)OC3=O)cc2)cc1
InChIKey: OBNHABKOCPUFDD-YZSQISJMSA-N
Target: RAS guanyl-releasing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95267
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from RasGRP1 (unknown origin) in the presence of porcine brain phosphatidylserine by scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 505.57, ALogP 4.8, HBA 6, HBD 1, PSA 77.76, QED 0.24
Compound (SMILES): CN1C[C@H](NC(=O)c2cc(Cc3ccccc3)on2)C(=O)N(C)c2ccccc21
InChIKey: AEBVXDRUAUWPIF-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated for 1 hr followed by ATP addition measured after 5 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.44, ALogP 2.48, HBA 5, HBD 1, PSA 78.68, QED 0.74
Compound (SMILES): Cn1c(-c2ccc(CN3CCCC3)cc2)cc2onc(-c3ccccn3)c2c1=O
InChIKey: DVFJTKRYNWMNRB-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 386.46, ALogP 3.85, HBA 6, HBD 0, PSA 64.16, QED 0.53
Compound (SMILES): Nc1nc(NCc2ccccc2)c2c(n1)[nH]c1cc(Br)c(O)cc12
InChIKey: WZNQTHORJDHWDW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly(Glu,Tyr)4:1 as substrate in presence of [gamma-33P]-ATP after 60 mins by scintillation counting analysis
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 384.24, ALogP 3.77, HBA 5, HBD 4, PSA 99.85, QED 0.43
Compound (SMILES): C=CC(=O)N1CC[C@H](C)[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIKey: GLEIEKFWPCPLKE-JQWIXIFHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by microfluidic assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 285.35, ALogP 1.79, HBA 4, HBD 2, PSA 73.91, QED 0.84
Compound (SMILES): Nc1ncc(Cl)c(Nc2ccccc2)n1
InChIKey: FRISIUXBSNAYFR-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to captured wild-type human biotinylated Avi-tagged BCL6 BTB domain (5 to 129 amino acid residues) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 220.66, ALogP 2.46, HBA 4, HBD 2, PSA 63.83, QED 0.82
Compound (SMILES): Cc1ccccc1-c1ccc2c(c1)c(F)nn2-c1cc(F)c(C(=O)NS(C)(=O)=O)cc1Cl
InChIKey: RJFMXHKHXJIREK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inhibition of peak current after 50 secs by automated patch clamp assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 475.9, ALogP 4.62, HBA 5, HBD 1, PSA 81.06, QED 0.47
Compound (SMILES): O=c1[nH]c(-c2ccc(Br)cc2)nc2sc3c(c12)CCC3
InChIKey: SGKVRQFNFNNAJG-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 = 8940 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.24, ALogP 3.9, HBA 3, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): CC[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12)c1ccccc1
InChIKey: JFHBWMUSACNKCA-YTTGMZPUSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 614.76, ALogP 8.25, HBA 4, HBD 1, PSA 48.47, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2csc(NC3CCN(C(=O)OCc4ccccc4)C3)n2)ccc1O
InChIKey: HWIAYXHZLFVTNU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 4469 nM (pChEMBL 5.349999904632568)
Descriptors: MW 438.51, ALogP 3.44, HBA 7, HBD 3, PSA 117.78, QED 0.54
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3cccnc3)cccc2cn1
InChIKey: QVYKIFPLCBUFIL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.34, ALogP 3.44, HBA 3, HBD 2, PSA 66.91, QED 0.78
Compound (SMILES): CCCCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N2
InChIKey: GKXRWFMZZKTMLH-AMQIIUFQSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate after 30 mins
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1501.84
Compound (SMILES): C=CCc1cc(OC)c(OC(C)C(OCC)c2ccc(O)c(OC)c2)c(OC)c1
InChIKey: CKFHKAAQJAGUBZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at recombinant human TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ level pre-incubated for 5 mins by Fluo4-AM dye-based fluorescence assay
Measurement: EC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 402.49, ALogP 4.69, HBA 6, HBD 1, PSA 66.38, QED 0.55
Compound (SMILES): COc1ccc(-c2c(Nc3ccc(OCCN4CCCCC4)cc3)c3ccc(O)cc3oc2=O)cc1
InChIKey: UBUREBDQRVGLMJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 486.57, ALogP 5.78, HBA 7, HBD 2, PSA 84.17, QED 0.31
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCNC(=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: XOLWTUZFODBTRT-DTHCQXTISA-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 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 2128.6
Compound (SMILES): Cc1cc(Nc2cc(N3CCOCC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: PUYUIYRCIRRXJP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 451.56, ALogP 3.59, HBA 8, HBD 3, PSA 108.06, QED 0.47
Compound (SMILES): Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCNCC1(F)F
InChIKey: UVGKWLOZFKGPMD-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 394.81, ALogP 3.1, HBA 7, HBD 2, PSA 90.88, QED 0.71
Compound (SMILES): [2H]C1([2H])OC(C)(C)C(=O)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C1([2H])[2H]
InChIKey: HVVYKGUFPUVJBX-NZLXMSDQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 430.39, ALogP 3.01, HBA 7, HBD 1, PSA 109.54, QED 0.67
Compound (SMILES): Cc1[nH]c(-c2cc(N)ccc2Oc2ccccc2)c2c1C(=O)CCC2
InChIKey: WEJMCQNBCYFALA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 332.4, ALogP 4.88, HBA 3, HBD 2, PSA 68.11, QED 0.67
Compound (SMILES): c1cc2ncc(Nc3ccc4cc[nH]c4n3)cc2[nH]1
InChIKey: ASURRMVIQMCAIK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42 residues) (unknown origin) aggregation after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 249.28, ALogP 3.18, HBA 3, HBD 3, PSA 69.39, QED 0.51
Compound (SMILES): CO[C@@]12c3c(C)cc(O)c4c3C(=C(O)[C@@H]1[C@]13COC(=O)c5c(O)cc(C)c(c51)C(=O)[C@H]2[C@@H]3OC(C)=O)C=NC4=O
InChIKey: ZEAUTLGSFFKQNX-FKKRYKJISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 545.5, ALogP 2.55, HBA 10, HBD 3, PSA 169.02, QED 0.48
Compound (SMILES): O=S(=O)(Nc1cc(F)c(F)c(F)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: KSSIJVDBDIVXQX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal FLAg-tagged ATX lysophospholipase D activity expressed in baculovirus infected sf9 cells using FRET based FS-3 substrate measured every 2 mins for 1 hr by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 505.32, ALogP 3.23, HBA 5, HBD 1, PSA 92.78, QED 0.63
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ncns2)C3=O)ccc2c1COC2=O
InChIKey: MUODJBPCIZNYDD-KRWDZBQOSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 428.51, ALogP 2.07, HBA 8, HBD 1, PSA 95.86, QED 0.74
Compound (SMILES): CCC(O)c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2
InChIKey: WURAHCIARFZBPX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 409.31, ALogP 3.94, HBA 3, HBD 2, PSA 73.4, QED 0.8
Compound (SMILES): CCCCCCc1c(C(=O)c2cccc(C(=O)O)c2)c2cc(Cl)ccc2n1C
InChIKey: QXUVAHQTFDXDHW-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins followed by 5-oxo-ETE addition measured after 1 min by fluorescence assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 397.9, ALogP 5.88, HBA 3, HBD 1, PSA 59.3, QED 0.38
Compound (SMILES): c1ccc2c(OC[C@H]3CCCN3c3ncnc4[nH]cnc34)cccc2c1
InChIKey: DUYDXTWDEKJZHW-OAHLLOKOSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His tagged MetAP-2 using tripeptide Met-Ala-Ser as substrate preincubated for 15 mins followed by substrate addition measured after 45 mins by L-amino acid oxidase enzyme coupled assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 345.41, ALogP 3.55, HBA 5, HBD 1, PSA 66.93, QED 0.61
Compound (SMILES): COc1cc(O)c2c(c1)CCC21C=CC(=O)CC1
InChIKey: MVYJADZNMQXLJB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli MV1190 pre-incubated for 10 mins before arachidonic acid substrate addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 244.29, ALogP 2.5, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](Sc1ccc(Cl)cc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: DWEKBBUTNHNGKM-MJPVMZQBSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1614.4 nM (pChEMBL 5.789999961853027)
Descriptors: MW 1209.82
Compound (SMILES): CC(C)[C@@H](C)[C@@H]1O[C@H]1[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QQLHWAKALUIDKJ-MYXJCWLKSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activation of GAL4 fused human LXR alpha expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 412.66, ALogP 6.54, HBA 2, HBD 1, PSA 32.76, QED 0.53
Compound (SMILES): Cc1[nH]c2ccccc2c1Sc1cccc(C(=O)O)c1
InChIKey: ZPRMXJWIVLCGOB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.35, ALogP 4.33, HBA 2, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): CCCCCCCCCCCC(c1ccc(Cl)cc1Cl)c1c(O)c2ccccc2oc1=O
InChIKey: LLMZEEJOAXEZSH-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6TEK4
Assay: Inhibition of VKORC1 in rat liver microsomes in presence of 0.003 to 0.2 mM vitamin K
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 475.46, ALogP 8.86, HBA 3, HBD 1, PSA 50.44, QED 0.21
Compound (SMILES): CN1CCC(n2c(I)c(Cl)c3c(Cl)cc(C(N)=O)nc32)CC1
InChIKey: AHEMFHZQUVEVBH-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 453.11, ALogP 3.31, HBA 4, HBD 1, PSA 64.15, QED 0.71
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc(F)cc1
InChIKey: MPUGMOOCRUVYDO-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 293.25, ALogP 2.1, HBA 6, HBD 0, PSA 87.26, QED 0.48
Compound (SMILES): COc1cc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)cc(N2[C@H](C)CN(C(C)=O)C[C@@H]2C)c1
InChIKey: PIVJFAZFMAGLNZ-KDURUIRLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 544.66, ALogP 3.65, HBA 10, HBD 1, PSA 116.04, QED 0.4
Compound (SMILES): COc1ccc(-c2cc(Cl)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O
InChIKey: WWWRCBJMKQTJNU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 442.91, ALogP 2.61, HBA 7, HBD 1, PSA 106.06, QED 0.67
Compound (SMILES): CSc1cccc2cc(C(=O)NCCc3nccs3)cnc12
InChIKey: CXOUBSQVKSFXEB-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 329.45, ALogP 3.39, HBA 5, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): Cc1cncc(Cc2cnc(-c3ccccc3)s2)c1
InChIKey: UXLOJCRRCNBVEY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 266.37, ALogP 4.1, HBA 3, HBD 0, PSA 25.78, QED 0.71
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2ccc3cncn3c2)cc1
InChIKey: PNQLQTCPBHMQBA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 385.43, ALogP 3.1, HBA 5, HBD 3, PSA 101.52, QED 0.46
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1
InChIKey: CBDOXFZXXXPIMG-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse BGT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 328.84, ALogP 3.73, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC[C@H](C)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: GCYCCRXDNKENFE-JTSKRJEESA-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 392.5, ALogP 4.54, HBA 3, HBD 1, PSA 69.97, QED 0.67
Compound (SMILES): CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: VYDAZPCOCIJXCL-HXUWFJFHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) measured after 40 mins by Kinase Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 514.42, ALogP 5.62, HBA 6, HBD 3, PSA 105.24, QED 0.39
Compound (SMILES): S=C(NCc1ccccc1)Nc1ccc2ncnc(Nc3ccc(-c4ccccc4)cc3)c2c1
InChIKey: GBQLQJIFKLHJLX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 461.59, ALogP 6.53, HBA 4, HBD 3, PSA 61.87, QED 0.25
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1cc(O)ccc1O
InChIKey: KZGOEATXZZUJFA-SOFGYWHQSA-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 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): C[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccccn1.NC(CO)(CO)CO
InChIKey: FJIAIVWJYPSIBO-HNCPQSOCSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 362.77, ALogP 3.26, HBA 6, HBD 1, PSA 94.56, QED 0.72
Compound (SMILES): CC(c1ccc2ncc(-c3cnn(C)c3)cc2c1)n1nnc2ncc(-c3ccc(C(N)=O)c(F)c3)nc21
InChIKey: SDLSOMJHYNKGRN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substrate preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 493.51, ALogP 3.68, HBA 9, HBD 1, PSA 130.29, QED 0.39
Compound (SMILES): NP(=O)(OCCCC(=O)Oc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)N(CCCl)CCCl
InChIKey: KKNXUMNCAJWDKL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 605.26, ALogP 5.68, HBA 7, HBD 2, PSA 119.67, QED 0.08
Compound (SMILES): COc1cccc2c1C[N+](C)(C)CC2.O=C[O-]
InChIKey: RZPLIGOHOVPJCY-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 192.28, ALogP 1.83, HBA 1, HBD 0, PSA 9.23, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)NC1=O)CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N2
InChIKey: CUGMKURPXUMGSV-PHOGTTDVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of recombinant human alpha thrombin using fluorogenic peptide as substrate by fluorescence based assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2481.92
Compound (SMILES): CC(=O)Nc1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1.F[B-](F)(F)F
InChIKey: LVPQLHGFEFJVIY-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 54300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 327.41, ALogP 4.44, HBA 1, HBD 1, PSA 32.98, QED 0.43
Compound (SMILES): NCCCNCc1ccc(NCCCN)[n+]([O-])c1
InChIKey: AEYIFKVDXWZVRJ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of FITC-labelled Tat-AcK50 peptide binding to GST-fused PCAF bromodomain (719 to 832 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) after 6 hrs by fluorescence polarization assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 253.35, ALogP -0.48, HBA 5, HBD 4, PSA 103.04, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OC(C)c2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: UZVJOECYWIIAAR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.8, ALogP 6.46, HBA 7, HBD 2, PSA 94.6, QED 0.31
Compound (SMILES): CN1CCCC(OCc2cccnc2)C1
InChIKey: ICELNYAJAJVNKF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 206.29, ALogP 1.69, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): FC(F)(F)c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: FABGVXWXZKTQBP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 297.67, ALogP 4.07, HBA 3, HBD 0, PSA 30.19, QED 0.68