lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1ccccc1OCc1nc2ccc(Oc3cc(C)c(N)c(C)c3)cc2n1C.Cl.Cl
InChIKey: JFZBCRIFGJWOAF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 415.49, ALogP 5.35, HBA 6, HBD 1, PSA 79.37, QED 0.34
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cccc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)ccc2C1=O
InChIKey: PZLMWPAKWJFBFJ-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 496.56, ALogP 5.75, HBA 4, HBD 1, PSA 66.48, QED 0.38
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1
InChIKey: CJERIKXMMZAWJR-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 in human KMS11 cells over-expressing human GLUT1 assessed as as inhibition of receptor-mediated cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 545.68, ALogP 5.96, HBA 6, HBD 0, PSA 81.2, QED 0.33
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(CO)o3)nc2cc1OCCCN1CCCC1
InChIKey: JHSAFANTCQXEFJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 494.64, ALogP 4.37, HBA 8, HBD 2, PSA 83.23, QED 0.4
Compound (SMILES): CC1=C(c2cccc(O)c2)C(c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21
InChIKey: JPFFAEPFVTWVBI-PGJZWCTDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin)
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 471.6, ALogP 6.27, HBA 5, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12
InChIKey: KQOYBUCRLZDLBE-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 546.6, ALogP 4.71, HBA 6, HBD 1, PSA 65.77, QED 0.37
Compound (SMILES): N[C@H]1CC[C@H](N(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: HMEWDDRNEULPCX-YCAMKHIRSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secs
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 390.58, ALogP 3.75, HBA 4, HBD 2, PSA 54.18, QED 0.83
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)N[C@H](C(=O)O)C(C)C)C[C@H](N)[C@H]1NC(C)=O
InChIKey: XPVQAQNKOLGKPP-VVLHAWIVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 383.49, ALogP 0.95, HBA 5, HBD 4, PSA 130.75, QED 0.47
Compound (SMILES): COc1ccc(NC2(c3cc(F)cc(F)c3)C(=O)N(C3CCCCC3)C(=O)/C2=C/c2ccccc2)cc1
InChIKey: UEEDCDHGNZSUAH-YUMHPJSZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 502.56, ALogP 6.07, HBA 4, HBD 1, PSA 58.64, QED 0.33
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: CBZDOKRNINKBKR-LVXPXGLXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Inverse agonist activity at mouse MC5R expressed in HEK293 cells incubated for 2 hrs by AlphaScreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1033.25
Compound (SMILES): c1cc2c(cc1Nc1ccc(N3CC4CC(C3)N4)cn1)OCO2
InChIKey: PCMGJXWHIGETIF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 310.36, ALogP 2.1, HBA 6, HBD 2, PSA 58.65, QED 0.91
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c[nH]c3c(=O)n(Cc4cc(F)ccc4C#N)c(N4CCC[C@@H](N)C4)nc23)cc1
InChIKey: ALUIIZJTVUTRPB-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 5 to 10 mins
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 520.59, ALogP 2.78, HBA 8, HBD 2, PSA 137.87, QED 0.41
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCCOc2ccc3cc(-c4ccc(Br)cc4)c(=O)oc3c2)nn1
InChIKey: FKIDUOPFESGCFP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 657.66, ALogP 7, HBA 9, HBD 1, PSA 99.25, QED 0.09
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)nc2)o1)C(C)C
InChIKey: BORIXHSTIBVPDF-FQEVSTJZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 481.58, ALogP 2.71, HBA 7, HBD 3, PSA 129.98, QED 0.33
Compound (SMILES): COc1cc(-c2cnc3c(N4CC5(COC5)C4)snc3c2)ccc1N
InChIKey: ZJVZIASMSZSMOI-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged human GAK expressed in Escherichia coli BL21 using immobilised ligand incubated for 1 hr by quantitative PCR
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 354.44, ALogP 2.79, HBA 7, HBD 1, PSA 73.5, QED 0.73
Compound (SMILES): COc1ccnc(-c2nc3ccc(-c4nc5c(C)ncc(C)n5n4)cc3[nH]2)c1
InChIKey: NTTSKWNKVKKFRS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 > 280 nM (pChEMBL 6.552999973297119)
Descriptors: MW 371.4, ALogP 3.36, HBA 7, HBD 1, PSA 93.88, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: OUFFQBKWRSUREM-KSVBLPBPSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 12410 nM (pChEMBL 4.909999847412109)
Descriptors: MW 886.91, ALogP -2.35, HBA 13, HBD 12, PSA 371.08, QED 0.05
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2(O)CSC(=S)N2Cc2cccnc2)cc1
InChIKey: PIUSCNRINLEQBC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 395.53, ALogP 2.13, HBA 6, HBD 2, PSA 82.53, QED 0.75
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3ccc(Cl)cc3)C(=O)O2)cc1
InChIKey: DXZRDTKQTWORHB-GZTJUZNOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 415.87, ALogP 3.32, HBA 6, HBD 1, PSA 76.07, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)B(O)OC2
InChIKey: GFFKBQCIGADRSN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX catalytic domain assessed as inhibition constant incubated for 15 to 360 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 178.94
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccccc3C)nc2cc1OCCCN1CCCC1
InChIKey: ZFYXXFFBVZGXLX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 488.68, ALogP 5.59, HBA 6, HBD 1, PSA 49.86, QED 0.4
Compound (SMILES): Oc1ccc(-c2nnc(SCc3ccccc3)o2)cc1O
InChIKey: QPNYHHMLKZIHMH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant GST-tagged PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate after 30 mins by spectrophotometer
Measurement: IC50 = 31630 nM (pChEMBL 4.5)
Descriptors: MW 300.34, ALogP 3.44, HBA 6, HBD 2, PSA 79.38, QED 0.57
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CC(=O)NCc3ccc(Cl)cc3)C[C@@H]2C1
InChIKey: HUDXKPMVCDWGTK-NSLVGYPWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki = 14080 nM (pChEMBL 4.849999904632568)
Descriptors: MW 554.47, ALogP 6.55, HBA 3, HBD 3, PSA 103.7, QED 0.32
Compound (SMILES): COC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CC(=O)Nc4ccc(Cl)cc4)C=C[C@]32C(=O)OC)cc1
InChIKey: KPIDRJWCHDCZGT-RLSUFSJPSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 568.5, ALogP 7.05, HBA 5, HBD 1, PSA 81.7, QED 0.29
Compound (SMILES): CN(C)c1ccc([Se]Cc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NKUPRHOWLIFBTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 841.1 nM (pChEMBL 6.079999923706055)
Descriptors: MW 369.35
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(c2ccccc2O)CC1
InChIKey: TUQWTNPWGXKWNM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 476.48, ALogP 3.46, HBA 5, HBD 2, PSA 89.53, QED 0.47
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4ccccc4C(F)(F)F)cc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: QWUAABREANODQF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 697.74, ALogP 6.47, HBA 9, HBD 2, PSA 114.49, QED 0.17
Compound (SMILES): CCCCC1=N/C(=C\c2ccccc2Br)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIKey: YQPANHWTSULFKY-SLSZCLEPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I-Sar1-Ile8]-Ang2 from human angiotensin 2 receptor type 1 receptor expressed in HEK293 cells after 1 hr by gamma counting analysis
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 783.77, ALogP 10.58, HBA 6, HBD 0, PSA 76.27, QED 0.09
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/OCCC(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: HSODZBRTVZHOFN-TUMTUBDOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 8541 nM (pChEMBL 5.070000171661377)
Descriptors: MW 506.04, ALogP 4.29, HBA 7, HBD 3, PSA 100.74, QED 0.27
Compound (SMILES): O=C(Cn1cncn1)C12CC3CC(CC(C3)C1)C2
InChIKey: YRIURLFBNHRAMB-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley albino rat spleen microsomes assessed as reduction in bilirubin formation using hemin as substrate after 60 mins in presence of NADPH by biliverdin reductase enzyme coupled spectrophotometric assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 245.33, ALogP 2.06, HBA 4, HBD 0, PSA 47.78, QED 0.82
Compound (SMILES): CCCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: ZCJXMLPKKDIHSJ-AWEZNQCLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 (Tyr110 to Asp452 residues) using Ac-Pro-Leu-Gly-S-Leu-Leu-Gly-OEt as substrate after 1 hr measured at 1 min time interval for 30 mins by microplate photometric method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 401.44, ALogP 1.41, HBA 6, HBD 3, PSA 155.71, QED 0.27
Compound (SMILES): COc1cccc(-c2nc(Nc3cccc(C#N)c3)c3ccccc3n2)c1
InChIKey: XZZMPISHPSSDHP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 352.4, ALogP 4.92, HBA 5, HBD 1, PSA 70.83, QED 0.56
Compound (SMILES): Cc1cc(=O)oc2cc(OCCSC(=S)N3CCCCC3)ccc12
InChIKey: XLGODKFAPAATHI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 363.5, ALogP 3.98, HBA 5, HBD 0, PSA 42.68, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3ccc4cc5ccccc5cc4c3)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: PREPOTGODMDPMY-OUUBHVDSSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase-b assessed as release of inorganic phosphate using glucose-1-phosphate as substrate in presence of AMP and glycogen by spectrophotometric method
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.43, ALogP 1.29, HBA 7, HBD 5, PSA 131.72, QED 0.32
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc(F)cc3)c(=O)c(C(=O)NC3CCCCCC3)c2C)cc1
InChIKey: JVQLEQBMQCFZMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes after 90 mins
Measurement: Ki = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 462.57, ALogP 5.47, HBA 4, HBD 1, PSA 60.33, QED 0.49
Compound (SMILES): CC1=C(c2ccc(O)cc2)C(c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2cc(O)ccc21
InChIKey: ZSEYQJFDZORYPF-PGJZWCTDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by SP1 and anti-ER rabbit monocolnal antibody based in-cell Western assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 471.6, ALogP 6.27, HBA 5, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1
InChIKey: MCEWLKOJLFUUNZ-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 406.54, ALogP 1.61, HBA 7, HBD 1, PSA 81.67, QED 0.7
Compound (SMILES): c1ccc(CN2CCCc3cc(N4CCOCC4)ccc3C2)cc1
InChIKey: NPCZXDLYWNNYFY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-Pentazocine from sigma1 receptor in guinea pig brain membrane by microbeta scintillation counting method
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 322.45, ALogP 3.47, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): S=C(NCCc1ccccc1)Nc1cccnc1
InChIKey: VMCPIEORRRSZLR-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to isotopically labeled and N-terminal thioredoxin-His6 tag with N-terminal thrombin-cleavage site containing recombinant BCL6 BTB domain C8Q/C67R/C84N/E99V mutant ( 1 to 129 residues) (unknown origin) expressed in Escherichia coli by 1H-15N HSQC NMR spectroscopy
Measurement: Kd = 3200000 nM (pChEMBL 2.5)
Descriptors: MW 257.36, ALogP 2.61, HBA 2, HBD 2, PSA 36.95, QED 0.83
Compound (SMILES): Fc1ccc(Nc2nc(Cl)nc(Nc3cccc(C(F)(F)F)c3)n2)c(F)c1
InChIKey: HUKXJIDZZZGPDM-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 after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 401.73, ALogP 5.31, HBA 5, HBD 2, PSA 62.73, QED 0.58
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5ccccc5)[nH]c4c3)nc12
InChIKey: ZOZHIFOCCJPYGJ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE9A2 expressed in baculovirus infected Sf9 cells using cGMP as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.39, ALogP 3.95, HBA 5, HBD 1, PSA 71.76, QED 0.53
Compound (SMILES): Fc1ccc(C[n+]2ccc(Cn3c4c(c5ccccc53)CCCC4)cc2)cc1.[Cl-]
InChIKey: IEWRQHZMXHJVCZ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 371.48, ALogP 5.04, HBA 1, HBD 0, PSA 8.81, QED 0.44
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCN(C3COC3)CC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: PCBQJZTYHMSROB-GJZUVCINSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 447.63, ALogP 2.63, HBA 6, HBD 1, PSA 43.87, QED 0.76
Compound (SMILES): C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(N7CCN(C)CC7)cc6)cc5c43)cc21
InChIKey: DNXDQVLTWZNPEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding Assay: DiscoverX binding assays were performed according to published methods (Fabian et al., Nat. Biotechnol. 23, 329-36 (2005); Davis et al., Nat. Biotechnol. 29, 1046-51 (2011)). Compounds that bind an active site of a protein (e.g., a kinase, such as BMX, BLK, BTK, JAK3, EGFR(T790M), ITK, TEC, mTOR, or mTORC1) and directly (sterically) or indirectly (allosterically) prevent protein binding to the immobilized ligand, will reduce the amount of protein captured on a solid support. Conversely, compounds that do not bind the protein have no effect on the amount of protein captured on the solid support. Screening hits are identified by measuring the amount of protein captured in test versus control samples by using a quantitative, precise, and ultra-sensitive qPCR method that detects the associated DNA label. In a similar manner, dissociation constants (Kd's) for compound-protein interactions are calculated by measuring the amount of protein captured on the solid support as a function of the test compound concentration.
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 541.66, ALogP 5.03, HBA 6, HBD 0, PSA 61.68, QED 0.24
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5c(Br)cccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: XJQXHGZZDRGCRQ-WUSAMGRXSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 3777.34
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1ccccc1)NNc1nc(Cl)nc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: JMHXCBFSHVNZAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 395.9 nM (pChEMBL 6.400000095367432)
Descriptors: MW 620.14, ALogP 2.83, HBA 10, HBD 5, PSA 207.44, QED 0.08
Compound (SMILES): CC(=O)NCCNC(=O)c1cn(C(C)=O)c2ccccc12
InChIKey: CWWRWJDLQLJCEH-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 33850 nM (pChEMBL 4.46999979019165)
Descriptors: MW 287.32, ALogP 1.17, HBA 4, HBD 2, PSA 80.2, QED 0.83
Compound (SMILES): Cl.NCCOc1cc(/C=C/C(=O)c2ccc(Cl)cc2)ccc1O
InChIKey: CZTQKPZYPHQNQV-BWIDAHPKSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 317.77, ALogP 3.28, HBA 4, HBD 2, PSA 72.55, QED 0.63
Compound (SMILES): CCCC[C@H](NC(=O)C[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)C[C@H](CO)NC(=O)C[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)C[C@H](CO)NC(=O)C[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](CCCCN)NC(=O)C[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(N)=O
InChIKey: GCRHRPDUTIQOSV-CTIOARBCSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of oxidoreductase activity of recombinant Leishmania infantum trypanothione reductase pre-incubated for 10 mins before T[S]2 and NADPH addition
Measurement: IC50 = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 1535
Compound (SMILES): COC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)[C@@H](C)O
InChIKey: MLUJOXXOBHLSKU-NPULPCCISA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to Cbx7 (unknown origin) by ITC method
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1234.45
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC(=O)OCc1cn(Cc2cc(OC)ccc2Br)nn1
InChIKey: WNNFJIWORWUWAG-KKRZVRPESA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate pretreated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 598.58, ALogP 6.85, HBA 7, HBD 0, PSA 83.31, QED 0.13
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: JCRXQCMCFXOERV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 562.07, ALogP 4.66, HBA 10, HBD 2, PSA 138.55, QED 0.33
Compound (SMILES): Cc1nc2c(-c3ccc(Br)cc3)nc3ccc(F)cc3c2c(=O)n1CC(=O)O
InChIKey: ONVBUZMIICFHAN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of N-terminal His10-tagged AKR1B10 (unknown origin) expressed in Escherichia coli BL21 using D,L-glyceraldehyde as substrate pretreated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 9610 nM (pChEMBL 5.019999980926514)
Descriptors: MW 442.24, ALogP 3.91, HBA 5, HBD 1, PSA 85.08, QED 0.49
Compound (SMILES): CN(CCCCCn1ccc2ccc(F)cc21)C(=O)Oc1ccccc1
InChIKey: OEBHSTCZDJMAGC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes assessed as reduction in enzyme-mediated 4-pyren-1-ylbutanoic acid release using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated fro 60 mins by reversed phase HPLC method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 354.42, ALogP 5.08, HBA 3, HBD 0, PSA 34.47, QED 0.55
Compound (SMILES): COc1cc2ncc(-c3ccccc3C(N)=O)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: PVGRZCXTMIDYDK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.46, ALogP 2.68, HBA 6, HBD 1, PSA 103.76, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc2oc(=O)c3c(C)nn(-c4ccccc4)c3c2c1
InChIKey: QZISWQQPNXOAGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 333.35, ALogP 3.4, HBA 5, HBD 1, PSA 77.13, QED 0.57
Compound (SMILES): CCOC(=O)c1ccc[nH]1
InChIKey: PAEYAKGINDQUCT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-LOX-1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 139.15, ALogP 1.19, HBA 2, HBD 1, PSA 42.09, QED 0.63
Compound (SMILES): Cc1ccc(-c2ccc(O)c3ncccc23)cc1
InChIKey: NFKLJDXRNOXGLL-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 235.29, ALogP 3.92, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CC(O)CNc1cc(N2CCc3ccccc3C2)nc2ccccc12
InChIKey: YKSLPHFCCBDTEM-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.43, ALogP 3.59, HBA 4, HBD 2, PSA 48.39, QED 0.77
Compound (SMILES): Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc2c1[nH]c(=O)c1cc(F)ccc12
InChIKey: OYKDEMAUDZHYTM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 393.26, ALogP 4.44, HBA 2, HBD 2, PSA 53.09, QED 0.47
Compound (SMILES): CCC(C)(C)c1ccc(OCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: IBIARUJAKRRZRG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting method
Measurement: Ki = 5405 nM (pChEMBL 5.269999980926514)
Descriptors: MW 368.53, ALogP 3.76, HBA 5, HBD 0, PSA 41.49, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O)C(C)C
InChIKey: AUAONPWHAGVHDU-IDKRDLHQSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Displacement of 5-((2R,6S,9S,12S,15S,18S,21S,24S)-3-((S)-2-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-(4-aminobutyl)-2-hydroxy-12-(4-hydroxybenzyl)-6,9,18,24-tetraisobutyl-21-methyl-5,8,11,14,17,20,23,26,29-nonaoxo-4,7,10,13,16,19,22,25,28-nonaazatetratriacontan-34-ylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from TRF2 TRFH domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 61200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 1157.47
Compound (SMILES): COc1nc(Br)cnc1NS(=O)(=O)c1ccccc1
InChIKey: OFPUUWQRPOXEQY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 344.19, ALogP 2.05, HBA 5, HBD 1, PSA 81.18, QED 0.92
Compound (SMILES): O=C(O)CCc1ccc2[nH]c(-c3ccccc3F)cc2c1
InChIKey: UOPZHHRIOUPSIZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells after 24 hrs by NFAT-luciferase reporter gene assay
Measurement: EC50 = 1207 nM (pChEMBL 5.920000076293945)
Descriptors: MW 283.3, ALogP 3.99, HBA 1, HBD 2, PSA 53.09, QED 0.76
Compound (SMILES): COc1ccc(N)c2ccccc12.Cl
InChIKey: YGQJOWVRCXFIBM-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal His6-tagged KAT8 catalytic domain (125 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using SGRGKGGKGLGKGGAKRHRK-NH2 as substrate after 5 mins in presence of Ac-CoA by fluorescence assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 173.21, ALogP 2.43, HBA 2, HBD 1, PSA 35.25, QED 0.67
Compound (SMILES): COc1cc(NC(=O)Nc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2ccc(F)cc2)cc(OC)c1
InChIKey: ICVZCXNOCJMMOJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 = 71150 nM (pChEMBL 4.150000095367432)
Descriptors: MW 560.59, ALogP 5.65, HBA 9, HBD 3, PSA 119.1, QED 0.24
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC(Nc3cccc(Cl)c3)C(c3cccc(F)c3)C2)c1
InChIKey: IURCBZDASMYZAD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 434.92, ALogP 3.48, HBA 5, HBD 1, PSA 67.23, QED 0.67
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)s2)cc1
InChIKey: NHWGSOGAHPJZMM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 506.6, ALogP 5.01, HBA 5, HBD 1, PSA 70.08, QED 0.44
Compound (SMILES): C[C@H](c1ccc2c(c1O)OCO2)c1nccc2cc3c(cc12)OCO3
InChIKey: XCPMCGVNBGDZDW-SNVBAGLBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate pretreated for 20 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.33, ALogP 3.55, HBA 6, HBD 1, PSA 70.04, QED 0.77
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccccc3Nc3c4ccccc4nc4ccccc34)nc12
InChIKey: UGKMOLGJXMSYAK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) assessed as reduction in biotinylated poly(ADP-ribose) incorporation on to histone protein by ELISA based colorimetric assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.48, ALogP 5.77, HBA 4, HBD 3, PSA 96.69, QED 0.31
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)O[C@H]1OC(O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: FROGRDHSHQGXIE-CTVHLWBWSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 558.48, ALogP 1.25, HBA 10, HBD 6, PSA 226.58, QED 0.08
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccc(C(F)(F)F)cc12)C(=O)NC1CCN(Cc2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: AZXRKFPEDKQSHI-QFIPXVFZSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 517.98, ALogP 4.97, HBA 3, HBD 4, PSA 89.94, QED 0.29
Compound (SMILES): Oc1cccc2ccc(/C=N/NC(=S)NC3CCN(Cc4ccccc4)CC3)nc12
InChIKey: DANWBHNRDPFKOO-BUVRLJJBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 5 mins by UV spectrophotometric analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 419.55, ALogP 3.4, HBA 5, HBD 3, PSA 72.78, QED 0.33
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(/c1ncc[nH]1)c1ccccc1F
InChIKey: SOGRXRUVMXTWKS-PDWGEAQMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length human PAK4 using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 468.49, ALogP 3.92, HBA 4, HBD 4, PSA 107.11, QED 0.32
Compound (SMILES): O=C(O)C1CCCN(CCC=Cc2cccc(N=Nc3ccccc3)c2)C1
InChIKey: JPHRIPYLXUCDMH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated cells with photoirradiated compound for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 363.46, ALogP 5.3, HBA 4, HBD 1, PSA 65.26, QED 0.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](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](CCCNC(=N)N)C(=O)N2
InChIKey: WPGYEGGDARHIAP-NEPSLTQLSA-N
Target: Trypsin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35030
Assay: Competitive inhibition of recombinant human mesotrypsin using Z-GPR-MCA as substrate measured every 30 secs for 10 mins
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1485.72
Compound (SMILES): CCCOc1ncccc1-c1csc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)c1
InChIKey: FJAKXUNYMMWRGL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 444.58, ALogP 4.57, HBA 6, HBD 1, PSA 85.36, QED 0.52
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1ccc2c(N)n[nH]c2c1
InChIKey: XIWWBWKHTFXTLG-VFVKCCKNSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 405.59, ALogP 5.55, HBA 3, HBD 3, PSA 74.93, QED 0.54
Compound (SMILES): N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)C(=O)C(F)(F)S3(=O)=O)c1
InChIKey: SOCXGVFDAMUFPZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Scintillation Proximity Assay (SPA): The total assay volume was about 100 μL in the following configuration: 2-μL compound in DMSO, 88 μL buffer with protein and probe and 10 μL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 μM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of a compound, a buffer solution, containing 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 120 and 100 nM HIF-2α HIS TAG-PASB Domain, was prepared and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To each compound, 88 μL of the buffer solution was then added. The plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 μL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2-hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 403.28, ALogP 3.99, HBA 5, HBD 0, PSA 84.23, QED 0.72
Compound (SMILES): Cn1ncc2c(Oc3ccc4c(c3)nc(Nc3ccc(C(F)(F)F)cc3)n4C)ncnc21
InChIKey: DWMGBIWNTXVRQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 215.6 nM (pChEMBL 6.670000076293945)
Descriptors: MW 439.4, ALogP 4.8, HBA 8, HBD 1, PSA 82.68, QED 0.43
Compound (SMILES): CCC1(C)CC(CCNCc2ccc(OC)c(OC)c2)(c2ccc(C)cc2)CCO1
InChIKey: FILLLJFDCLPDFW-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 HEK293 cell membranes after 1 hr by microbeta TopCount analysis
Measurement: Ki = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 411.59, ALogP 5.41, HBA 4, HBD 1, PSA 39.72, QED 0.56
Compound (SMILES): Cc1nc(NC(=O)C(C)(C)N)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: UUWCILLLYRVXIW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 465.99, ALogP 3.64, HBA 7, HBD 3, PSA 127.07, QED 0.48
Compound (SMILES): COc1ccc(-c2cc3ccc(OCCCn4cc(CNC(=O)CCCCC5CCSS5)nn4)cc3oc2=O)cc1
InChIKey: ZIAIQHZQKCLUEE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 594.76, ALogP 5.86, HBA 10, HBD 1, PSA 108.48, QED 0.11
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cnc(O[C@@H](C)c3ccccc3)c(Cl)c2)cc1
InChIKey: VMHNMQCWPLURSW-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-DBD fused RORgammat LBD expressed in human Jurkat cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 458.97, ALogP 4.85, HBA 5, HBD 1, PSA 85.36, QED 0.52
Compound (SMILES): O=C(c1cc(-c2cccc(C(F)(F)F)c2)c(=O)n(-c2ccccc2)c1)N1CCN(C(=O)c2ccc(Br)cn2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: XXRSEDBXRRRFKI-WJOKGBTCSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 721.96, ALogP 7.67, HBA 5, HBD 0, PSA 75.51, QED 0.19
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: AEVLMBKBJNHTAT-RMRZLMLDSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1153.36
Compound (SMILES): NCCCCN(Cc1ccccn1)C[C@H]1Cc2ccccc2CN1
InChIKey: BRURFSSWVNTAEK-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 324.47, ALogP 2.34, HBA 4, HBD 2, PSA 54.18, QED 0.73
Compound (SMILES): N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)[C@@H](O)C(F)(F)S3(=O)=O)c1
InChIKey: HZDKYXAZAPXCKQ-CQSZACIVSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 405.3, ALogP 3.84, HBA 5, HBD 1, PSA 87.39, QED 0.78
Compound (SMILES): O=S(=O)(Nc1ncc(Cl)nc1OCc1cccc(Br)c1)c1cccc(Cl)c1Cl
InChIKey: BZGSICRNBXLQQL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 523.62, ALogP 5.58, HBA 5, HBD 1, PSA 81.18, QED 0.46
Compound (SMILES): Cc1oc(-c2cccc(F)c2F)nc1CN(C)C[C@@H]1Cc2ccccc2O1
InChIKey: ZHIMDIAHOQBKPB-HNNXBMFYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.4, ALogP 4.36, HBA 4, HBD 0, PSA 38.5, QED 0.67
Compound (SMILES): CC(C)[C@@H]1OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCS(=O)(=O)CC2
InChIKey: CCNUSERNOGOMOX-KJKRJXCASA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Cy5-labeled cyclosporin A binding to full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) after 30 mins by TR-FRET assay
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 639.78, ALogP 2.2, HBA 9, HBD 3, PSA 163.87, QED 0.4
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(-c3ccc(O)cc3)ccc12
InChIKey: MDVQTRIRPZQVDF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake after 2 hrs by fluorescence assay relative to control
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 412.53, ALogP 6.15, HBA 3, HBD 2, PSA 62.22, QED 0.54