lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc(Cl)c(-c3ccccc3)c(Nc3ccc(OCCN4CCCC4)cc3)n2)cc1
InChIKey: CZXOTJXNQQJKNM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using TK substrate after 1 hr by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 501.03, ALogP 6.69, HBA 6, HBD 1, PSA 59.51, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2ncc3c(Nc4cnn(CCOC)c4)ncnc32)c1
InChIKey: AJGIBGJJQPWCPV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 267.4 nM (pChEMBL 6.570000171661377)
Descriptors: MW 418.46, ALogP 2.59, HBA 9, HBD 2, PSA 111.78, QED 0.4
Compound (SMILES): COc1ccc(-c2ccc3oc4ccc(=O)n(-c5ccc(NC(=O)CN6CCOCC6)cc5)c4c3c2)cn1
InChIKey: UXOJCHAFXXSHOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full length human N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (4:1 Glu, Tyr) as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.55, ALogP 4.08, HBA 8, HBD 1, PSA 98.83, QED 0.37
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2ccnn2)c1
InChIKey: XQHLFZJLRICIOE-DENIHFKCSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells assessed as reduction in cell adhesion to vitronectin after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 460.58, ALogP 3.53, HBA 7, HBD 2, PSA 96.17, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc(COC(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)cc2-c2ccc(Cl)cc2)cc1
InChIKey: JUKITUWUDKBHSC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 593.04, ALogP 7.1, HBA 8, HBD 1, PSA 103.79, QED 0.19
Compound (SMILES): CC[C@H](Nc1c(NCCCCCC(=O)NO)c(=O)c1=O)c1ccccc1
InChIKey: PFEAUCCAWLIIEA-AWEZNQCLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 359.43, ALogP 2.32, HBA 6, HBD 4, PSA 107.53, QED 0.21
Compound (SMILES): Cc1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1C
InChIKey: IDMCUZIMHHEKRB-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.42, ALogP 5.2, HBA 5, HBD 2, PSA 62.98, QED 0.52
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1
InChIKey: TUEMWJKLDOXNHI-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1.089 nM (pChEMBL 8.960000038146973)
Descriptors: MW 443.55, ALogP 3.92, HBA 4, HBD 4, PSA 86.38, QED 0.26
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3cc(NC(=O)CCCCCCC(=O)NO)ccc32)c(O)cc1O
InChIKey: VEWUPPDYQVYPFZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to HSP90alpha (unknown origin) after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 483.57, ALogP 4.21, HBA 6, HBD 5, PSA 139.2, QED 0.19
Compound (SMILES): C=Cc1oc2c(OCC)cccc2c(=O)c1CN(/C=C/C(=O)OC)Cc1ccccc1
InChIKey: SWQLJEIFMWGQNJ-CCEZHUSRSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate incubated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.48, ALogP 4.52, HBA 6, HBD 0, PSA 68.98, QED 0.38
Compound (SMILES): O=C(NCCCN1CCN(c2ccccn2)CC1)c1ccc2ccccc2n1
InChIKey: CUPYWIZBSCPASC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3H]5-HT uptake by micro beta scintillation counting analysis
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 375.48, ALogP 2.57, HBA 5, HBD 1, PSA 61.36, QED 0.67
Compound (SMILES): O=C1c2ccccc2O[C@@H](c2ccc(Cl)cc2)[C@@H]1O
InChIKey: MVWUASOYZUZJBE-CABCVRRESA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type recombinant human RET using peptide as substrate by fluorimetric analysis
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 274.7, ALogP 3.02, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CCN(c1ccc(OC)cc1)c1ncnc2occ(C)c12
InChIKey: GDYIJFHOFSZSLG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF-BB-induced PDGFRbeta activation in human SH-SY5Y cells pretreated for 60 mins followed by PDGF-BB addition and measured after 10 mins by ELISA
Measurement: IC50 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 283.33, ALogP 3.7, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)COCCOCCOCC(=O)Nc3nccs3)sc12
InChIKey: INNXWBBSCJMXOK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal 6x-His-tagged BRAF kinase domain (unknown origin) expressed in baculovirus infected Sf9 insect cells co-expressing mouse p50cdc37 using C-terminal His-tagged/N-terminal GST-tagged full length human MEK1 as substrate after 1 hr by ELISA
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 772.76, ALogP 6.38, HBA 12, HBD 3, PSA 173.79, QED 0.07
Compound (SMILES): NC(=O)c1cccc2c(NCc3ccc(Cl)c(C(F)(F)F)c3)nnnc12
InChIKey: YVLYOEGGTCIHIE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal 6His-tagged human recombinant p70S6K T412E mutant (1 to 421 residues) in Sf21 insect cells using FITC-AHA-AKRRRLSSLRA-OH substrate peptide incubated for 90 mins
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 381.75, ALogP 3.41, HBA 5, HBD 2, PSA 93.79, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: SRHPKVAYCONZAZ-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.39, ALogP 4.54, HBA 2, HBD 2, PSA 51.37, QED 0.68
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CCCCCCC(=O)NO
InChIKey: RPSZPZFGQILPOD-PMERELPUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 expressed in baculovirus infected High5 insect cells using Boc-Lys (epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 563.61, ALogP 3.74, HBA 10, HBD 3, PSA 157.05, QED 0.11
Compound (SMILES): [2H]C([2H])([2H])Cn1nc(C2CC2)c2ccc(Nc3n[nH]c4ncccc34)cc21
InChIKey: JXCZPDCFRCDQMV-FIBGUPNXSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 318.38, ALogP 3.95, HBA 5, HBD 2, PSA 71.42, QED 0.6
Compound (SMILES): COc1ncc(-c2cc(O[C@H]3CC[C@H](NC(=O)C4CCOCC4)CC3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: ZBKJOXWKVNGAOP-WGSAOQKQSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 558.66, ALogP 2.64, HBA 10, HBD 2, PSA 146.56, QED 0.43
Compound (SMILES): CN1CCN(CCOc2cccc(CC(=O)Nc3nc(-c4ccncc4)cs3)c2)CC1
InChIKey: PADYJAMUQWJVKH-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 residues) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 437.57, ALogP 3.01, HBA 7, HBD 1, PSA 70.59, QED 0.58
Compound (SMILES): COc1cc(Nc2nc(C)cc(N(C)C)n2)ccc1F
InChIKey: HGCMDKGICBTSPB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.31, ALogP 2.74, HBA 5, HBD 1, PSA 50.28, QED 0.93
Compound (SMILES): O=C(O)CCCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: YAPCPBJABJHWRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant full length human CDK5/p25 expressed in bacteria using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.49, ALogP 4.44, HBA 5, HBD 3, PSA 115.63, QED 0.21
Compound (SMILES): COC(=O)c1cccc(C[C@H](N)C(=O)O)c1
InChIKey: DCMBHDKEVFGGFS-VIFPVBQESA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01650
Assay: Cis-inhibition of human LAT1 expressed in TREx HEK293 cells at 200 uM assessed as inhibition of [3H]-gabapentin uptake preincubated for 3 mins at 37 degC followed by washing with choline buffer and measured after 3 hrs by scintillation counting analysis relative to BCH
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 223.23, ALogP 0.43, HBA 4, HBD 2, PSA 89.62, QED 0.72
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H]2CC[C@H](Nc3nc(C)cc(N(C)C)n3)CC2)c1
InChIKey: RJLAEHDOQAMXKD-QAQDUYKDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of CB1 (unknown origin)
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 413.52, ALogP 3.02, HBA 7, HBD 2, PSA 88.61, QED 0.72
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(=O)C1)c1cccs1
InChIKey: RTVRJLHEAFSISM-VPLHEMTKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 483.68, ALogP 4.56, HBA 7, HBD 1, PSA 80.12, QED 0.6
Compound (SMILES): Cc1[nH]c2c(C(N)=O)ccc(-c3cccc(-n4cnc5ccccc5c4=O)c3C)c2c1C
InChIKey: NXMFFUWGMHKEJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in intracellular calcium level incubated for 1 hr measured for 180 secs by FLIPR assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 422.49, ALogP 4.56, HBA 4, HBD 2, PSA 93.77, QED 0.45
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCCCCCCCCSc1nc2ccccc2[nH]1
InChIKey: TXUBODWSXDPXRI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 549.87, ALogP 10.61, HBA 3, HBD 2, PSA 57.78, QED 0.12
Compound (SMILES): COc1ccc2cc(S(C)(=O)=O)ccc2c1
InChIKey: WPJQZSOSBHCSBT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2 production by enzyme immunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 236.29, ALogP 2.25, HBA 3, HBD 0, PSA 43.37, QED 0.8
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)N(c2ccc(C#N)cc2)C3)cc2cn[nH]c12
InChIKey: FBOCGZJGJHTPPO-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of C-terminal His-tagged recombinant human ACC1 (1 to 2383 residues) expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.48, ALogP 3.4, HBA 4, HBD 1, PSA 93.09, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3cccc4[nH]ccc34)CC2)cc1
InChIKey: IKNQEYWSUKRBDL-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.42, ALogP 3.53, HBA 3, HBD 2, PSA 60.6, QED 0.76
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCSc1nc2ccccc2[nH]1
InChIKey: RHRLJXFUXHULIO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 451.68, ALogP 7.88, HBA 3, HBD 2, PSA 57.78, QED 0.22
Compound (SMILES): CC(=O)N1CCC(Oc2nccc(C(=O)NC[C@@H](O)CNC3Cc4ccccc4C3)c2Cl)CC1
InChIKey: VYMBYFMBBFZVJZ-FQEVSTJZSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5 expressed in insect cells co-expressing His-tagged MEP50 using Ser-Gly-Arg-Gly- Lys-Gly-Gly-Lys-Gly-Leu-Gly-Lys-Gly-Gly-Ala-Lys-Arg-His-Arg-Lys-Val-NH2 peptide as substrate after 4 hrs in presence of SAM by Transcreene EPIGEN methyltransferase assays
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 487, ALogP 1.97, HBA 6, HBD 3, PSA 103.79, QED 0.53
Compound (SMILES): COc1cccc(C2=C(c3cccc(OC)c3)c3cc(-c4ccccc4)ccc3C2=O)c1
InChIKey: DTBXHXPFYQEXDL-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of recombinant human AlkBH3 assessed as reduction in formaldehyde release using 40-mer single N3-meC as substrate incubated for 60 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.49, ALogP 6.53, HBA 3, HBD 0, PSA 35.53, QED 0.37
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@@]2(C)C1=O)O/C(=C\c1ccc(F)cc1)C4=O
InChIKey: SFLFZEVLCBKPBO-GQYLSGJXSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorimetric assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 448.4, ALogP 3.97, HBA 7, HBD 2, PSA 110.13, QED 0.53
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1cn(CCCCCCCCCCN(C)CCCCCNC(=O)COc2cccc(C#Cc3csc(C)n3)c2)nn1
InChIKey: XYQZBAPGVRTOEI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from recombinant human dopamine D2 receptor expressed in HEK293T cell membranes co-expressing mGluR5a (unknown origin) after 1 hr by liquid scintillation counting
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 919.25, ALogP 8.78, HBA 13, HBD 1, PSA 119.34, QED 0.04
Compound (SMILES): Cn1ccc2c(Cc3ccc(-c4cscn4)cc3)cc(C(=O)NC3CCOCC3)nc21
InChIKey: LTLWZPFSVZJIOE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat M1 receptor expressed in CHO cells assessed as increase in calcium mobilization measured after 2.5 mins by Fluo-4-AM dye based assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 432.55, ALogP 4.2, HBA 6, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)CC[C@@]31CCN(CCCCCCN1CC[C@@]34C=C[C@H](O)C[C@@H]3Oc3c(OC)ccc(c34)C1)C2
InChIKey: UXPIATNYLMSGSZ-LYNGULEASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured for 120 secs by spectrophotometric analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 630.83, ALogP 5.24, HBA 8, HBD 2, PSA 83.86, QED 0.29
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: FXMSIIWIRRECIQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant full length human CDK5/p25 expressed in bacteria using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 3.34, HBA 5, HBD 1, PSA 67.47, QED 0.43
Compound (SMILES): O=C(CCCCCNc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O)NO
InChIKey: KTWRGWSULIZQCZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 385.34, ALogP 2.52, HBA 6, HBD 4, PSA 107.53, QED 0.23
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: ZMXBIIQMSGOIRZ-RCZVLFRGSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells assessed as reduction in cell adhesion to vitronectin after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 487.65, ALogP 4.76, HBA 6, HBD 2, PSA 83.28, QED 0.45
Compound (SMILES): CC(C)CNC(=O)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: WJSCWQTWFGLXBP-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.41, ALogP 2.66, HBA 2, HBD 2, PSA 51.37, QED 0.92
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@H]1CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: GXHLJIAHGPNYES-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 508.64, ALogP 3.37, HBA 7, HBD 0, PSA 75.21, QED 0.51
Compound (SMILES): COc1ccc2c(c1)C/C(=C/C1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: CNIWTTNRVIMZIP-MOSHPQCFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate by UV-visible spectrophotometric Ellman's method
Measurement: IC50 = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 347.46, ALogP 4.27, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCCN(CCc1ccc(NC(=O)CCc2cn(CCCCCCCCN(C)CCCCCNC(=O)COc3cncc(C#Cc4csc(C)n4)c3)nn2)cc1)C1CCc2c(O)cccc2C1
InChIKey: JARVFDGWRKYKRC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from recombinant human dopamine D2 receptor expressed in HEK293T cell membranes co-expressing mGluR5a (unknown origin) after 1 hr by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 930.28, ALogP 8.56, HBA 12, HBD 3, PSA 150.63, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)C(C)C)C(=O)O
InChIKey: XPJPUAFIEOAYLC-MAUFIOGZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of porcine kidney DPP4
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 741.87, ALogP -2.15, HBA 11, HBD 10, PSA 303.9, QED 0.06
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1F)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: HYOUARVEGLKJNC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 626.5, ALogP 5.15, HBA 8, HBD 1, PSA 113.32, QED 0.29
Compound (SMILES): O=C(N/N=C1\CC2(CCCC2)Oc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: BWTAXIQGZRMUBO-HAVVHWLPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-6 tagged recombinant EGFR cytoplasmic domain (645 to 1186 residues) (unknown origin) expressed in Baculovirus infected Sf9 cells by dissociation-enhanced lanthanide fluorescence immunoassay/time-resolved fluorometric analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 369.85, ALogP 4.96, HBA 3, HBD 2, PSA 62.72, QED 0.73
Compound (SMILES): NNc1nc(NN)nc(NCCNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)n1
InChIKey: LEIQGNPIFLEVGW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 469.51, ALogP 1.98, HBA 10, HBD 7, PSA 184.58, QED 0.1
Compound (SMILES): Cc1nc(-c2ccccn2)ncc1C(=O)Nn1cc(C)c2nc(F)ccc21
InChIKey: XVDMMNXKDNBJKN-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of HPGDS (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 362.37, ALogP 3.03, HBA 6, HBD 1, PSA 85.59, QED 0.57
Compound (SMILES): COCCn1cc(-c2nn(C3CCCN(C(=O)CN(C)C)C3)c3ncnc(N)c23)cn1
InChIKey: VMPPMMKMOHTFQJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 756.3 nM (pChEMBL 6.119999885559082)
Descriptors: MW 427.51, ALogP 0.64, HBA 10, HBD 1, PSA 120.22, QED 0.58
Compound (SMILES): Cc1sc(-c2cccc(Cl)c2)nc1OCCCN1CCCCC1
InChIKey: SVGGDGRRTPQRQA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 350.92, ALogP 5.03, HBA 4, HBD 0, PSA 25.36, QED 0.68
Compound (SMILES): CC(C)(CC(=O)O)c1ccc(OCc2cccc(-c3cccc4c3CCN(Cc3ccccc3)C4)c2)cc1.Cl
InChIKey: PFDIVWMSYGEDTC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Transactivation of human GPR40 expressed in HEK293 cells after 24 hrs by Elk-Gal4 luciferase reporter assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 505.66, ALogP 7.24, HBA 3, HBD 1, PSA 49.77, QED 0.26
Compound (SMILES): Clc1nc(N2CCC(N3CCCCC3)CC2)c2ccn(Cc3cccc4ccccc34)c2n1
InChIKey: IUMQLOLBMSDOAD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human H3 receptor
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 460.03, ALogP 5.74, HBA 5, HBD 0, PSA 37.19, QED 0.36
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: CSAPHEIHSQPMAC-YGOYTEALSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 catalytic domain (826 to 1132 residues) expressed in baculovirus expression system using Biotin-Lyn-Substrate2 after 1 hr by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 270.34, ALogP 2.26, HBA 3, HBD 3, PSA 83.8, QED 0.8
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1
InChIKey: VMINNJIVIPLCSD-KRWDZBQOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full length BTK using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by microfluid mobility shift assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 444.49, ALogP 3.65, HBA 6, HBD 2, PSA 106.78, QED 0.51
Compound (SMILES): O=S(=O)(Nc1c(N2CCCCCC2)ccc2ncccc12)c1ccc(Br)cc1
InChIKey: ZQLFFGBPIDVCAT-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 460.4, ALogP 5.18, HBA 4, HBD 1, PSA 62.3, QED 0.58
Compound (SMILES): Cc1cc2ccc(-c3ccnc4ccccc34)c(C)c2c(=O)[nH]1
InChIKey: SKHUFSQZYNOTSL-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of recombinant GST-tagged human ALK2 catalytic domain (145 to 509 residues) expressed in Baculovirus expression system by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 300.36, ALogP 4.36, HBA 2, HBD 1, PSA 45.75, QED 0.57
Compound (SMILES): CC(=O)Oc1ccc(-c2ccc(OC(C)=O)c(C(=O)O)c2)cc1C(=O)O
InChIKey: IDUURQAPJRFELC-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32038
Assay: Inhibition of factor D in zymogen-activated rat serum assessed as decrease in human erythrocyte lysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 358.3, ALogP 2.6, HBA 6, HBD 2, PSA 127.2, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)c1C
InChIKey: QCJFYACTZIVZBB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of HER4 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 431.54, ALogP 4.24, HBA 3, HBD 4, PSA 108.21, QED 0.45
Compound (SMILES): COCCNS(=O)(=O)c1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
InChIKey: DGJSRAOJSKSQBJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotometric assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 471.56, ALogP 2.79, HBA 7, HBD 3, PSA 126.07, QED 0.32
Compound (SMILES): COc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc1O
InChIKey: LGXSIEAJQHZERP-HQPKTYMTSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of LPS-induced iNOS in human BV2 cells after 4 hrs by DAF-FMDA dye-based fluorescence assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 341.36, ALogP 2.23, HBA 4, HBD 3, PSA 95.86, QED 0.67
Compound (SMILES): COc1ccc(OC)c(NC(=O)N2CCN(c3cccc4[nH]ccc34)CC2)c1
InChIKey: BSUGPVDLVGOLEP-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.45, ALogP 3.54, HBA 4, HBD 2, PSA 69.83, QED 0.73
Compound (SMILES): CCN(CC)CCOc1ccc(Oc2cc(Cl)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: ZQFQBEGSXXCVQL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 Green from full length human ER-alpha expressed in insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 427.93, ALogP 5.32, HBA 6, HBD 0, PSA 56.71, QED 0.41
Compound (SMILES): Cl.O=C(O)C[C@@H]1COc2cc(OCc3cccc(-c4ccc5c(c4)CN(Cc4ccccc4)C5)c3)ccc21
InChIKey: RYVUNWKMZZDINE-LNLSOMNWSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Transactivation of human GPR40 expressed in HEK293 cells after 24 hrs by Elk-Gal4 luciferase reporter assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 491.59, ALogP 6.4, HBA 4, HBD 1, PSA 59, QED 0.31
Compound (SMILES): COc1cc(C(C)(C)C)ccc1C(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: ANKVHMJEAQCCFP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at full length human FXR expressed in HeLa cells co-expressing BSEP-pGL3/pSG5-hRXR assessed as inhibition of GW4064-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 341.41, ALogP 3.87, HBA 3, HBD 2, PSA 75.63, QED 0.87
Compound (SMILES): CNC(=O)c1cccc(NC(=O)N2CCN(c3cccc4[nH]ccc34)CC2)c1
InChIKey: MCTBDKIWBKSIAQ-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.45, ALogP 2.88, HBA 3, HBD 3, PSA 80.47, QED 0.66
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCN(C(=O)CCCCCC(=O)NO)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: YNXNNJTYDYSDAY-UMSFTDKQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 13620 nM (pChEMBL 4.869999885559082)
Descriptors: MW 661.71, ALogP 2.74, HBA 11, HBD 3, PSA 180.6, QED 0.1
Compound (SMILES): N#Cc1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: OGUMGFWNXDAFFE-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.39, ALogP 2.46, HBA 4, HBD 1, PSA 59.37, QED 0.93
Compound (SMILES): CCCCC(=O)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: JZANCPLRDOVRED-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 509.44, ALogP 5.63, HBA 6, HBD 0, PSA 67.15, QED 0.34
Compound (SMILES): COc1ccc(-c2nc(Cl)cc(Nc3ccc(NC(=O)CN4CCCC4)cc3)n2)cc1
InChIKey: MNGWBHNBSLCXPH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 Green from full length human ER-alpha expressed in insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 437.93, ALogP 4.58, HBA 6, HBD 2, PSA 79.38, QED 0.53
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1
InChIKey: MHJVHHDYFYUDQQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 579.01, ALogP 6.79, HBA 8, HBD 1, PSA 103.79, QED 0.2
Compound (SMILES): Cc1ccc([C@H](CCN2[C@@H]3CC[C@H]2C[C@H](n2c(C)nnc2C(C)C)C3)NC(=O)C(C)C)s1
InChIKey: RBXXKAWQGZPLTQ-LRSLUSHPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 457.69, ALogP 5.15, HBA 6, HBD 1, PSA 63.05, QED 0.6
Compound (SMILES): N#Cc1ccc(-c2ccc(S(=O)(=O)[C@H]3CC[C@H](Nc4ccc(C(F)(F)F)cn4)CC3)cc2)cc1
InChIKey: BPDIMDLGVOTPHU-AFARHQOCSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Inhibition of human CCR7 expressed in CHO cells assessed as decrease in CCL19-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.53, ALogP 5.84, HBA 5, HBD 1, PSA 82.85, QED 0.49
Compound (SMILES): Cc1sc(-c2ccc(C#N)cc2)nc1OCc1ccc(CN2CCCC2)cc1
InChIKey: ZERJYIXEBLEEBC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 389.52, ALogP 5.17, HBA 5, HBD 0, PSA 49.15, QED 0.58
Compound (SMILES): Cc1ccc2cc(-c3cccc(C(F)(F)F)c3)ncc2c1C#Cc1nn(C(C)C)c2ncnc(N)c12
InChIKey: BCQMLQGCVHMBRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A375 cells assessed as reduction in cell proliferation incubated for 96 hrs by MTT assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 486.5, ALogP 5.93, HBA 6, HBD 1, PSA 82.51, QED 0.31
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CCC3(C)C)c2n1
InChIKey: KXQCJKRTBLRMTI-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60 to 90 mins by caliper assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 444.54, ALogP 4.26, HBA 9, HBD 1, PSA 93.88, QED 0.47
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@@]2(C)C1=O)O/C(=C\c1ccc[nH]1)C4=O
InChIKey: DASORMWWFYIOBJ-ZHBYIJCFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorimetric assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 419.39, ALogP 3.16, HBA 7, HBD 3, PSA 125.92, QED 0.5
Compound (SMILES): C=CC(=O)N(C)c1cccc(-c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)c1C
InChIKey: FLXWWWSUNKRTEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in intracellular calcium level incubated for 1 hr measured for 180 secs by FLIPR assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 361.45, ALogP 4.01, HBA 2, HBD 2, PSA 79.19, QED 0.69
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc(Cl)cc(Cl)c1
InChIKey: LUVMAYRSSOBTRV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in [3H]-NE uptake by micro beta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.22, ALogP 5.24, HBA 3, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@]2(C)C1=O)O/C(=C\c1ccc(Br)s1)C4=O
InChIKey: NBLSNTCFQXRPOY-LJAWCQOGSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorimetric assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 515.34, ALogP 4.66, HBA 8, HBD 2, PSA 110.13, QED 0.44
Compound (SMILES): NC(=O)c1cccc2c(NCc3ccccn3)nnnc12
InChIKey: RTDBVFFTQNXARI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal 6His-tagged human recombinant p70S6K T412E mutant (1 to 421 residues) in Sf21 insect cells using FITC-AHA-AKRRRLSSLRA-OH substrate peptide incubated for 90 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 280.29, ALogP 1.13, HBA 6, HBD 2, PSA 106.68, QED 0.74
Compound (SMILES): c1cnc2c(Nc3ccc4c(C5CC5)n[nH]c4c3)n[nH]c2c1
InChIKey: WSWVJWFZNAZNCE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 290.33, ALogP 3.46, HBA 4, HBD 3, PSA 82.28, QED 0.54
Compound (SMILES): COc1ccccc1-c1cc(=O)c2c(=O)n(-c3ccccc3)[nH]c2[nH]1
InChIKey: NOOROPYNXWUKQA-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: Inhibition of recombinant human LOX expressed in HEK293 cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 333.35, ALogP 2.68, HBA 4, HBD 2, PSA 79.88, QED 0.6
Compound (SMILES): CC(C)C(CCCCC(=O)NO)Nc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O
InChIKey: KHLZTQKYYAFHGM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.42, ALogP 3.55, HBA 6, HBD 4, PSA 107.53, QED 0.2
Compound (SMILES): O=C([O-])c1cc(-c2ccccc2COc2cccc(C(F)(F)F)c2)ccc1O.[K+]
InChIKey: SOOITQWBOKIPKD-UHFFFAOYSA-M
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of mouse recombinant glycolate oxidase expressed in Escherichia coli using glycolate as substrate by sulfonated DCIP dye-based assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 388.34, ALogP 5.36, HBA 3, HBD 2, PSA 66.76, QED 0.62
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=NS(=O)(=O)c1cccc(NC(N)=O)c1)c1cccc(-c2c(C)cc(NC(=N)N)cc2N)c1
InChIKey: VVGBUDHDUBJJKT-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human His-tagged MASP-2 (Cys300 to Phe686 residues) expressed in baculovirus infected insect cells using Z-Gly-Arg-S-Bzl as substrate preincubated with substrate for 10 mins followed by enzyme addition and measured for 15 mins
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 671.86, ALogP 4.38, HBA 9, HBD 8, PSA 256.48, QED 0.05
Compound (SMILES): Fc1ccc(Nc2nc(NCC3CCC3)c3ccccc3n2)cc1Cl
InChIKey: ZEXYCQUMXINFHZ-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 = 44200 nM (pChEMBL 4.360000133514404)
Descriptors: MW 356.83, ALogP 5.38, HBA 4, HBD 2, PSA 49.84, QED 0.64
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCCCC1)c1cccs1
InChIKey: SREBZJHOYFAEAE-KIHHCIJBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 483.73, ALogP 5.77, HBA 6, HBD 1, PSA 63.05, QED 0.52
Compound (SMILES): CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(C(=N)N)cc1)C(=O)NCCc1c[nH]c2ccccc12)C(C)C
InChIKey: PCYODKJAWZHUKQ-AHBUCWKJSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1454.88
Compound (SMILES): Cc1cc(SC(Cc2ccccc2)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1OCC(=O)O
InChIKey: DBVMTZFAFVEYCF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.58, ALogP 7.62, HBA 4, HBD 1, PSA 59.42, QED 0.23
Compound (SMILES): O=C(Nc1ccc2scnc2c1)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: MWJDTUAGVOVJBM-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 377.47, ALogP 4.13, HBA 4, HBD 2, PSA 64.26, QED 0.55
Compound (SMILES): CCOC(=O)/C=C/C(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: DSMGEPBRPIEQKD-BBYKJUTGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 521.61, ALogP 2.45, HBA 6, HBD 2, PSA 114.04, QED 0.33
Compound (SMILES): Cc1cccc(-c2cc(COC(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)nn2-c2ccccc2)c1
InChIKey: PHDCVQVSLJAWBK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 39120 nM (pChEMBL 4.409999847412109)
Descriptors: MW 558.59, ALogP 6.45, HBA 8, HBD 1, PSA 103.79, QED 0.21
Compound (SMILES): Cc1nn(C(C)C)c2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: DJTHQUHWJSVHFA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 9890 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 3.94, HBA 5, HBD 2, PSA 71.42, QED 0.6
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCSc1nc2ccccc2s1
InChIKey: GKABASHSEJSMFH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 412.62, ALogP 7.05, HBA 4, HBD 1, PSA 41.99, QED 0.32
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2Cl)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)ccc1OCC(=O)O
InChIKey: RSPGOFUQPYECIK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561, ALogP 8.41, HBA 3, HBD 1, PSA 46.53, QED 0.13
Compound (SMILES): O=C(NCCCN1CCCCC1)c1nc(-c2ccccc2)no1
InChIKey: YGHZXDYCIOGJGD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 314.39, ALogP 2.34, HBA 5, HBD 1, PSA 71.26, QED 0.83
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: MKNLGRDWBBCEHS-QFIPXVFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 489.65, ALogP 4.08, HBA 5, HBD 1, PSA 72.54, QED 0.44
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCSc1nc2ccccc2[nH]1
InChIKey: DFGXNACATNLXBD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 409.6, ALogP 6.71, HBA 3, HBD 2, PSA 57.78, QED 0.3
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(Br)c1
InChIKey: QZTBJCSOVXRYCX-YLJYHZDGSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells assessed as reduction in cell adhesion to vitronectin after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 472.43, ALogP 4.72, HBA 4, HBD 2, PSA 65.46, QED 0.58