lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(Cc2cc(=O)n3c(c2N(C)C)SCC3C(=O)O)c1C
InChIKey: ROYOKFGWFIQXTM-UHFFFAOYSA-N
Target: Listeriolysin regulatory protein (SINGLE PROTEIN), Listeria monocytogenes serovar 1/2a (strain ATCC BAA-679 / EGD-e)
UniProt: P22262
Assay: Binding affinity to Listeria monocytogenes 6-His-tagged PrfA expressed in Escherichia coli BL21 (DE3) pLysS assessed as inhibition of protein binding with biotinylated hpt-DNA by SPR method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 358.46, ALogP 2.85, HBA 5, HBD 1, PSA 62.54, QED 0.91
Compound (SMILES): O=c1c(CNc2cccc(Cl)c2)coc2ccccc12
InChIKey: CXHVFEBSFMZLGI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Tight-binding competitive inhibition of recombinant human MAO-B expressed in Pichia pastoris using benzylamine as substrate by fluorimetric horseradish peroxidase-Amplex Red-coupled assay
Measurement: Ki = 2927 nM (pChEMBL 5.53000020980835)
Descriptors: MW 285.73, ALogP 4.06, HBA 3, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): COc1ccc(-n2nnc(-c3ccccc3NC(=O)c3cccs3)n2)cc1
InChIKey: PIFWVDZOXQGNNF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 377.43, ALogP 3.65, HBA 7, HBD 1, PSA 81.93, QED 0.57
Compound (SMILES): COc1ccc(COc2cccc3onc(Nc4cccnc4)c23)cc1
InChIKey: YVWYAOORPTXEPR-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.37, ALogP 4.55, HBA 6, HBD 1, PSA 69.41, QED 0.55
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\N(C)C)CN(CC(=O)Nc2ccc(C(=O)O)cc2)C1=O.Cl
InChIKey: AYAHGXWHPQSXTJ-UNTBIKODSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of thermolysin activated recombinant human C-terminal 10-His tagged KLK7 preincubated for 10 mins followed by MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 peptide substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 501.97, ALogP 2.15, HBA 6, HBD 3, PSA 123.57, QED 0.47
Compound (SMILES): O=C(c1cnc2ccc(F)cc2c1N1CCC2(CCCC2)CC1)N1CCN(C(=O)C2CC2)CC1
InChIKey: WNKYJNGKGKYKRO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 464.59, ALogP 4.23, HBA 4, HBD 0, PSA 56.75, QED 0.68
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc([Si](C)(C)C)cc2)N(C)C(=O)c2cc(O)no2)cc1
InChIKey: RQLIWGALGGOPGM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 453.57
Compound (SMILES): NC1Cc2ccc3ccccc3c2C(CCc2ccccc2)C1=O
InChIKey: IXOMTDIOKPIURF-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase-M (unknown origin)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 315.42, ALogP 4.01, HBA 2, HBD 1, PSA 43.09, QED 0.79
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2Cl)[C@@H](O)[C@@H]1F
InChIKey: CQGQBNXBDZUZBU-DDFXLWFNSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A catalytic domain (580 to 919 residues) expressed in Escherichia coli BL21 (Codonplus) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 428.25, ALogP 2.53, HBA 8, HBD 2, PSA 108.31, QED 0.6
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: YRQDFZQOZOMMRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 540.04, ALogP 3.85, HBA 6, HBD 2, PSA 120.49, QED 0.35
Compound (SMILES): Cc1nn(C)c(C)c1NC(=O)CNC(=O)Cc1c(C)[nH]c2cccnc12
InChIKey: IIVPYMCGQARZEK-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354.41, ALogP 1.52, HBA 5, HBD 3, PSA 104.7, QED 0.65
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccns3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc31)C2
InChIKey: BGHWKOZZYSOJOH-HPOQMBEDSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 520.7, ALogP 5.01, HBA 7, HBD 2, PSA 92.15, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(N3CCCC3)c2)c1
InChIKey: PQBURMNVAVCEAG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL in human U937 cell homogenate assessed as decrease in [ethanolamine-1-3H]AEA levels preincubated for 30 mins followed by AEA addition measured after 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.9, ALogP 6.25, HBA 2, HBD 2, PSA 44.37, QED 0.55
Compound (SMILES): Cc1cc2nc(C3CCNCC3)n(Cc3ccc(F)c(Cl)c3)c2cc1C
InChIKey: UFYPAIFSTGGFNP-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of 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 nucleotide exchange assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 371.89, ALogP 4.96, HBA 3, HBD 1, PSA 29.85, QED 0.7
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(N3CCCC3)nc1)nn2C1CCc2ccccc2C1
InChIKey: CBJUIGMSVPUZKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant FLAG-tagged full length ATR expressed in mammalian cell line co-expressing human recombinant cMyc-tagged full length ATRIP
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 411.51, ALogP 3.8, HBA 7, HBD 1, PSA 85.75, QED 0.55
Compound (SMILES): COc1cc(-c2nn(C3CCOCC3)c3c2CN(C(C)=O)CC3)c2cnccc2c1
InChIKey: CIYRZKAFRJELFC-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 406.49, ALogP 3.36, HBA 6, HBD 0, PSA 69.48, QED 0.67
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2ccccc2CN2CCC(C(N)=O)CC2)cc2c1OCC2)C(=O)O
InChIKey: ACJSSQXNDMBKBL-VWLOTQADSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE3) pLysS cells by SPR method
Measurement: Kd = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 697.84, ALogP 2.29, HBA 9, HBD 7, PSA 230.03, QED 0.07
Compound (SMILES): CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H](O)C2)c1
InChIKey: LLAKAURGXWLFGH-ICSRJNTNSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 519.68, ALogP 3.55, HBA 9, HBD 2, PSA 98.89, QED 0.35
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(F)cc(I)c12
InChIKey: OQMALOIQUZKXQZ-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 377.11, ALogP 2.63, HBA 2, HBD 3, PSA 90.39, QED 0.72
Compound (SMILES): CC(C)c1nc2cccc(C(=O)NCC3CCN(C(C)C)CC3)n2n1
InChIKey: OICLMOYYTDIION-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.48, ALogP 2.7, HBA 5, HBD 1, PSA 62.53, QED 0.91
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: JOQRZYFMTKPWNY-SHJJBCCASA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nAChR nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1530.91
Compound (SMILES): C/C(=C\CO)CC/C=C(\C)COc1ccc(C(=O)O)c(O)c1
InChIKey: BYNKNKWXFGEBAT-NVKJMBTPSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 306.36, ALogP 3.13, HBA 4, HBD 3, PSA 86.99, QED 0.64
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nnc(-c3ccc(OC)cc3)o2)cc1
InChIKey: IYHQJZHPHAXEEL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 401.42, ALogP 4.67, HBA 6, HBD 1, PSA 86.48, QED 0.51
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1
InChIKey: KIBOAKURKGBTPU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1,Ile8]-angiotensin-2 from human recombinant AT2 receptor expressed in HEK293 cell membranes after 240 mins by scintillation counting
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 474.65, ALogP 4.65, HBA 6, HBD 2, PSA 93.09, QED 0.42
Compound (SMILES): C[C@H](C(=O)NCc1cc(C(C)(C)C)nn1-c1ccc(F)c(Cl)c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: UDDMRDVWFRNVPI-AWEZNQCLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 6 mins followed by capsaicin addition by Fluo-4 dye based FLIPR assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 525.02, ALogP 4.89, HBA 5, HBD 2, PSA 93.09, QED 0.46
Compound (SMILES): O=C(CN(Cc1cccc(OC(F)F)c1)Cc1cccc(OC(F)F)c1)NO
InChIKey: WJUSQSTUAUWCLD-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 56950 nM (pChEMBL 4.25)
Descriptors: MW 402.34, ALogP 3.4, HBA 5, HBD 2, PSA 71.03, QED 0.36
Compound (SMILES): CC(CC(=O)O)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1
InChIKey: FWKHYTJUMWATOO-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of recombinant human CYP2C8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.35, ALogP 3.6, HBA 5, HBD 2, PSA 107.44, QED 0.65
Compound (SMILES): COC(=O)c1ccc(OCCCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1O.[Br-]
InChIKey: JGRBYXIHACMCCP-UHFFFAOYSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 611.78, ALogP 8.84, HBA 4, HBD 1, PSA 55.76, QED 0.07
Compound (SMILES): C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ccn(C(F)F)n3)cs2)CO1
InChIKey: RODMHPIORBBNPR-BEPCFFQHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for overnight by ELISA
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 428.49, ALogP 2.67, HBA 9, HBD 2, PSA 107.42, QED 0.78
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(C3(S(=O)(=O)c4ccc(F)cc4)CC3)nc(N3CCOCC3)n2)cn1
InChIKey: MFPCHWKDTPLRIT-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 523.51, ALogP 3.58, HBA 8, HBD 1, PSA 111.3, QED 0.4
Compound (SMILES): O=c1c2c(O)cccc2oc2c(Cc3ccc4c(c3)OCO4)[nH]c(-c3nccs3)c12
InChIKey: QDWIATLNBNCWBL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 catalytic domain (535 to 860 residues) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 418.43, ALogP 4.42, HBA 7, HBD 2, PSA 97.58, QED 0.45
Compound (SMILES): Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)c1
InChIKey: VXJAFFGXYYHGQN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA in human U2OS cells assessed as inhibition of beta-NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by beta-NGF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 502.49, ALogP 3.7, HBA 6, HBD 1, PSA 99.68, QED 0.53
Compound (SMILES): Cn1cnc(-c2cnc(O[C@@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@@H]3F)c(C(N)=O)c2)c1
InChIKey: XJIIVPVOGYFVME-AZUAARDMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA in human U2OS cells assessed as inhibition of beta-NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by beta-NGF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 521.47, ALogP 3.04, HBA 7, HBD 1, PSA 112.57, QED 0.48
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)cc(=O)n2nccc12
InChIKey: BWTATXMKBCLKID-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant human DPP9 using H-Gly-Pro-AMC as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.41, ALogP 1.34, HBA 7, HBD 1, PSA 92.35, QED 0.77
Compound (SMILES): CC(O)CNc1nc(Nc2ccc(Cl)cc2)c2ncn(C3CCCC3)c2n1
InChIKey: RUSLGVGPTWYTRE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1723 nM (pChEMBL 5.760000228881836)
Descriptors: MW 386.89, ALogP 4.13, HBA 7, HBD 3, PSA 87.89, QED 0.59
Compound (SMILES): Cc1ccc2c(c1)[nH]c(=O)n2C1CCN(Cc2ccccc2Cl)CC1
InChIKey: VHESADBTUOCYJU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 355.87, ALogP 4.13, HBA 3, HBD 1, PSA 41.03, QED 0.77
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)[C@H](N)CC(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: FZJFCJHYPSPOJM-NAKXUMLQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) in assessed as reduction in MDM2 binding to Fl-p53-TAD after 30 mins by fluorescence polarization competition assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 1913.91
Compound (SMILES): CC(C)Nc1ncc(-c2nc(C(=O)NC(=N)N)c(N)nc2N2CCCCCC2)cn1
InChIKey: RUYVNGGZVMNBKQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured over 15 mins by fluorescence assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 412.5, ALogP 1.34, HBA 9, HBD 5, PSA 171.82, QED 0.36
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OC1CC2(C1)CN(C(C)C)C2
InChIKey: SJSJYFGBZRKJLV-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 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 504.68, ALogP 5.57, HBA 7, HBD 1, PSA 63, QED 0.45
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCc3ccccc32)ccc1Cl
InChIKey: IUJZGQBCUQCFFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 350.83, ALogP 2.23, HBA 4, HBD 1, PSA 80.47, QED 0.86
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c1
InChIKey: OGTCEMBVRDMJEH-SFCDMCBRSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH activity of human 20S proteasome using Z-LLE-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 1604.04
Compound (SMILES): O=C(CCCCCc1ccc(CO)cc1)N1CCOC1=O
InChIKey: NRVUKDGOYFWNLV-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 291.35, ALogP 2.26, HBA 4, HBD 1, PSA 66.84, QED 0.78
Compound (SMILES): Cn1cc(NC(=O)Cn2ccc(-c3cccc(Cl)c3)n2)cn1
InChIKey: SRNASEJQOUXIEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of full-length GST-tagged mouse BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 315.76, ALogP 2.58, HBA 5, HBD 1, PSA 64.74, QED 0.8
Compound (SMILES): C#CCOC(=O)COc1ccc(-c2nc3cc(NC(=O)[C@H](C)Oc4cccc(Cl)c4Cl)ccc3o2)cc1
InChIKey: ITHHKRFKHHEWAN-INIZCTEOSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 539.37, ALogP 5.76, HBA 7, HBD 1, PSA 99.89, QED 0.21
Compound (SMILES): Cc1ccc(-c2noc3c2CCNCC3)cc1
InChIKey: HZUVTGUCSFHZGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 228.29, ALogP 2.34, HBA 3, HBD 1, PSA 38.06, QED 0.81
Compound (SMILES): CC(=O)N1CCc2c(c(Nc3ccccc3)nn2CC2CC2)C1
InChIKey: KMZUZVOMPHYZRW-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: TR-FRET Binding Assay: His/Flag epitope tagged CBP was cloned, expressed, and purified to homogeneity. CBP binding and inhibition was assessed by monitoring the engagement of a biotinylated small molecule compound with the target using the TR-FRET assay technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate CBP (4 nM final) was combined with biotin-ligand (60 nM final) in 50 mM HEPES (pH 7.5), 50 mM NaCl, 1 mM TCEP, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 0.2% DMSO) or compound dilution series in DMSO. After 10 minutes incubation at room temperature, a mixture Eu-W1024 Anti-6×His antibody (6×His disclosed as SEO ID NO: 3) (Perkin Elmer AD0110) and SureLight Allophycocyanin-Streptavidin (APC-SA, Perkin Elmer CR130-100) were added to a final concentrations of 0.2 nMolar antibody and 50 nMolar APC-SA, respectively. After twenty minutes of equilibration, the plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 310.4, ALogP 2.94, HBA 4, HBD 1, PSA 50.16, QED 0.94
Compound (SMILES): CCOc1cc(Cl)ccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1
InChIKey: VGAJDLUOYXTTRJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 487.99, ALogP 5.2, HBA 8, HBD 2, PSA 106.1, QED 0.35
Compound (SMILES): Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(-c4cncnc4C)cc(Cl)cc32)cc(C)c1F
InChIKey: VAKAQXLRQWXXOB-UHFFFAOYSA-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 by fluorescent probe S3 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 476.99, ALogP 4.67, HBA 6, HBD 1, PSA 58.87, QED 0.46
Compound (SMILES): S=C1NN2C(c3ccccc3)=CC(c3ccc(Br)cc3)N=C2S1
InChIKey: HVBPVTXWTCOUNT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.34, ALogP 4.74, HBA 4, HBD 1, PSA 27.63, QED 0.73
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(Cc3ccccc3)CC2)CC1
InChIKey: FMFZAZUSFZNQCZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 535.65, ALogP 3.44, HBA 6, HBD 0, PSA 97.61, QED 0.5
Compound (SMILES): COC(=O)Cc1ccc(OCC(O)CN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: QBMBZYSVGFDWTF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at alpha1A-adrenoreceptor in Sprague-Dawley rat vas deferens assessed as relaxation of (-)-noradrenaline-induced contractile response
Measurement: Kd = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 414.5, ALogP 1.97, HBA 7, HBD 1, PSA 71.47, QED 0.63
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(-c5ccc(F)cc5)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: LEMVEIXRUOWQCD-YDNKQOOJSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 incubated for 45 mins using 7-ethyl-O-resorufin substrate in presence of NADPH regenerating system by fluorescence based ethoxyresorufin-O-deethylase assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 366.48, ALogP 5.42, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CN1CC2OCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2C(N2CCCC2)C1
InChIKey: DCWGNIFKBNPDLA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 412.36, ALogP 2.54, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: ZFFWKXDUNGUFER-LEWJYISDSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length recombinant C-terminal His8-tagged human NAMPT using 15N-CONH2Nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins by mass spectrometric analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 397.43, ALogP 3.62, HBA 4, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): O=C(/C(=C/C=C/c1ccccc1)c1cccc(C(F)(F)F)c1)N1CCN(c2ncccn2)CC1
InChIKey: FPEOWZPHZJGGSE-RBPBNGIGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of Amyloid-beta (unknown origin) (1 to 42 residues)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.49, ALogP 4.94, HBA 4, HBD 0, PSA 49.33, QED 0.4
Compound (SMILES): O=C1CCc2ccccc2N1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: JUWXRTHEHKLEOF-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 7428 nM (pChEMBL 5.130000114440918)
Descriptors: MW 406.43, ALogP 4.41, HBA 3, HBD 1, PSA 45.47, QED 0.55
Compound (SMILES): C=CCCC[C@@](C)(NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@](C)(CCCC=C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: IMQHMOOGSJIURX-BBRJROIWSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant Leishmania infantum trypanothione reductase using T[S]2 as substrate preincubated for 5 mins followed by substrate and NADPH addition measured for 1 hr
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 1432.78
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(Br)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: KANFXXWQLKBBFH-CFZUYSGLSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFN-gamma stimulated STAT3 (unknown origin) expressed in human HeLa cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 545.6, ALogP 8.03, HBA 3, HBD 0, PSA 43.37, QED 0.25
Compound (SMILES): OC[C@H]1O[C@@H](Oc2ccc(C[C@H]3NCCc4cc(O)c(O)cc43)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OEUGQYOMKCJJLJ-SHIYXCHUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Agonist activity at beta2 adrenergic receptor in rat L6 cell lysate assessed as increase in intracellular 2-deoxyglucose uptake preincubated for 4 hrs followed by 2-deoxyglucose addition measured after 20 mins by fluorescence-based enzymatic assay relative to control
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 433.46, ALogP -0.29, HBA 9, HBD 7, PSA 151.87, QED 0.32
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](CC(C)C)C(=O)N2C
InChIKey: YMVZNORRCJILSK-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 549.72, ALogP 4.19, HBA 8, HBD 2, PSA 102.93, QED 0.51
Compound (SMILES): COCCCN1CCC(c2nnc(-c3cccc4cc(C(C)C)nn34)o2)CC1
InChIKey: NEVQCVDRQYHBJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 383.5, ALogP 3.72, HBA 7, HBD 0, PSA 68.69, QED 0.58
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN[C@@H]1C[C@H]1c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: JNPWPCHHPBXXAA-UOIZCRLASA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 incubated for 30 mins using H3K4me2 peptide substrate by fluorescence assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1363.59
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2N)c2[nH]nc(C(C)C)c2n1
InChIKey: QTTGJROYRLDUFU-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (M1 to L298 residues)/CyclinE1 (M1 to A395 residues) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate by [gamma33P]ATP-based assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 369.47, ALogP 2.85, HBA 7, HBD 5, PSA 124.77, QED 0.39
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: PSHXLXJGNZJRRH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 520.51, ALogP 5.79, HBA 4, HBD 1, PSA 74.77, QED 0.37
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(c2ccccc2)C(=O)N(c2cc(NC(=O)c4ccc(C)c(C(F)(F)F)c4)ccc2C)C3)cn1
InChIKey: DFHIKCGHCSDYRT-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 623.64, ALogP 8.09, HBA 6, HBD 2, PSA 103.35, QED 0.2
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(Cl)cc2-c2ccnc(CN3CCC3)c2)cc1F
InChIKey: DRCVVEMIPLVBGH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells by automated patchXpress electrophysiology method
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 566.47, ALogP 5.84, HBA 8, HBD 1, PSA 97.31, QED 0.29
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3cc(F)c(N4CCC(c5ccccc5)CC4)c(F)c3)cc2[nH]1)C(C)C
InChIKey: WZNYKPGIRDWPMC-JIJYKOJWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.183 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1027.23
Compound (SMILES): c1ccc(-c2noc3c2CCNCC3)cc1
InChIKey: UGGSIBJSTHGULJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 214.27, ALogP 2.03, HBA 3, HBD 1, PSA 38.06, QED 0.79
Compound (SMILES): O=C1COCCN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: VHRRGURIMXQBAU-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 360.36, ALogP 2.29, HBA 4, HBD 1, PSA 54.7, QED 0.78
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1/C=C/c1ccccn1
InChIKey: OTCUXMLGBFIFKI-CMDGGOBGSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in HEK293 cells co-expressing CMX-beta-galactosidase incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 464.14, ALogP 6.67, HBA 3, HBD 0, PSA 50.27, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@]2(C)CCC[C@]3(C)c4cc(S(=O)(=O)N[C@H](Cc5ccccc5)C(=O)Nc5ccc(C)cc5)c(C(C)C)cc4CC[C@@H]23)cc1
InChIKey: VOYLXDWNTDEMMJ-FPXNKKITSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 853.14, ALogP 9.33, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: TYFLVOUZHQUBGM-IHRRRGAJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human NCI-H460/R cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in doxorubicin IC50 at 0.1 to 2.5 uM incubated for 72 hrs by MTT assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 367.4, ALogP -1.04, HBA 6, HBD 6, PSA 161.98, QED 0.32
Compound (SMILES): C[C@H]1CCC[C@@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
InChIKey: WOMKDMUZNBFXKG-TVYUQYBPSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Inhibition of Plasmodium falciparum KRS expressed in Escherichia coli BL21 using tRNA(Lys) as substrate after 45 mins in presence of L-lysine by AMP-GLO assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 292.33, ALogP 2.53, HBA 5, HBD 2, PSA 75.99, QED 0.82
Compound (SMILES): CC(C)(N)[C@H](NC(=O)c1ccc(C#CC#CC2CC2)cc1)C(=O)NO
InChIKey: IUXFECRANSRQNT-MRXNPFEDSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of recombinant Pseudomonas aeruginosa LpxC expressed in Escherichia coli
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 339.4, ALogP 0.79, HBA 4, HBD 4, PSA 104.45, QED 0.37
Compound (SMILES): CCOC(=O)/C=C\CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: YJAMYIMDDMCOHO-VHNWJRSRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 410.47, ALogP 2.76, HBA 5, HBD 2, PSA 93.73, QED 0.46
Compound (SMILES): C=Cc1cc2cc([C@]3(OC)C[C@@H](C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C=C)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)ccc2cc1OC
InChIKey: QYHJWBSORSLLCG-JBVBFKAPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1b Con1 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 752.93, ALogP 4.54, HBA 9, HBD 3, PSA 169.44, QED 0.26
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCc3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3CC2)C1
InChIKey: RJXDBWJWJPKYLP-LDLOPFEMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 959.62, ALogP 9.11, HBA 10, HBD 2, PSA 125.12, QED 0.11
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)noc3C)c12
InChIKey: OLOVSGWWALLYJZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 389.42, ALogP 4.66, HBA 7, HBD 1, PSA 102.86, QED 0.48
Compound (SMILES): COCCCN1CC2C(CNC(=O)c3nc(C(C)C)c4ccccn34)C2C1
InChIKey: RJKVTIQAVQBTOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 370.5, ALogP 2.4, HBA 5, HBD 1, PSA 58.87, QED 0.73
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC[C@@H](N)CO)C2)c1
InChIKey: JNWFRGOWDLWQQW-JGTWLXFQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 543.68, ALogP 3.72, HBA 6, HBD 4, PSA 125.12, QED 0.3
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4c(C#N)cncc34)nn2C2CCOCC2)C1
InChIKey: PXTZHVQIISFANB-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 401.47, ALogP 3.23, HBA 6, HBD 0, PSA 84.04, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2C[C@H]3CO[C@H]4CCC[C@@H]2[C@@H]34)cc1
InChIKey: YTIYICLVROYRNE-QQTNQBMNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fluorescence assay
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 600.78, ALogP 4.24, HBA 7, HBD 2, PSA 114.4, QED 0.37
Compound (SMILES): Cc1cc2nc(NC3CCNCC3)n(Cc3ccc(F)c(Cl)c3)c2cc1C
InChIKey: JNXYXUMYNYRADS-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of 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 nucleotide exchange assay
Measurement: EC50 = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 386.9, ALogP 4.66, HBA 4, HBD 2, PSA 41.88, QED 0.68
Compound (SMILES): COc1ccc(C(C)C(=O)c2ccc(N3CCOCC3)cc2OC)cc1OC
InChIKey: IRMAECQTQCVIII-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 8740 nM (pChEMBL 5.059999942779541)
Descriptors: MW 385.46, ALogP 3.54, HBA 6, HBD 0, PSA 57.23, QED 0.68
Compound (SMILES): O=C(NO)c1ccc(Cn2ccc3cc(C(=O)c4ccc(F)cc4)ccc32)cc1
InChIKey: CEUGAUMYHMNFNU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc peptide as substrate
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 388.4, ALogP 4.18, HBA 4, HBD 2, PSA 71.33, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3c(F)cc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1
InChIKey: VDUCXIBEEZALSR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 539.61, ALogP 3.29, HBA 6, HBD 0, PSA 97.61, QED 0.5
Compound (SMILES): CCCCCCCCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: YDLMWCLSCLIAQZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in 293 cell microsomes preincubated for 15 mins followed by PGH2 substrate addition measured after 3 secs by enzyme immunoassay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 549.07, ALogP 6.46, HBA 6, HBD 2, PSA 102.32, QED 0.14
Compound (SMILES): CC(=O)NCC(C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: HNJTWNHVYYHHQE-DJHGOXGWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), rhinovirus B14
UniProt: P03303
Assay: Inhibition of Human rhinovirus serotype 14 3C protease preincubated for 1 hr followed by Cys(PT14M)-Ala-Ile-Phe-Gln'Gly-Pro-Asp-Phe(4-NH2)-OH substrate addition measured after 1 hr by fluorescence lifetime readout assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 524.62, ALogP 1.87, HBA 6, HBD 4, PSA 142.7, QED 0.28
Compound (SMILES): Nc1cccnc1C(=O)NNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: RHTZRTSIIZEPIA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.26, ALogP 1.76, HBA 4, HBD 3, PSA 97.11, QED 0.73
Compound (SMILES): CS(=O)(=O)C1(c2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)CC1
InChIKey: QOFAEMKKSYNAQU-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 443.45, ALogP 2.01, HBA 8, HBD 1, PSA 111.3, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)CN(CC(=O)c1ccc(C)c(NC(=O)c3ccc4ccccc4n3)c1)CC2
InChIKey: JZRJIKWGWWXIOC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 495.58, ALogP 5.05, HBA 6, HBD 1, PSA 80.76, QED 0.36
Compound (SMILES): CC1(c2ccc(CC(=O)Nc3ccn(Cc4ccc(F)c(F)c4)n3)cc2)COC1
InChIKey: VYABCIPHYKWXBF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 397.43, ALogP 3.68, HBA 4, HBD 1, PSA 56.15, QED 0.69
Compound (SMILES): CCC(=O)NCCN(C)c1cccc(OCCCCCCNC(=O)Oc2cccc(-c3ccccc3)c2)c1
InChIKey: HRPRHODXCKRENT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human MT1 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 517.67, ALogP 6.04, HBA 5, HBD 2, PSA 79.9, QED 0.24
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(NC=O)cc3[C@]1(C)CCN2CC1CC1
InChIKey: GRERSJXDCJKLDU-MJXNMMHHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig brain membranes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 298.43, ALogP 3.19, HBA 2, HBD 1, PSA 32.34, QED 0.87