lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2=C(c3ccc(OC)cc3)c3cc(-c4ccccc4)ccc3C2=O)cc1
InChIKey: AWWKQPFLTOAPMR-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): COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
InChIKey: LRYULQNWTCDVFL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrate in presence of NADP+ by fluorimetric analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 422.36, ALogP 3.32, HBA 7, HBD 2, PSA 98.5, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: QPWJPUVZYLAXCK-QXKUPLGCSA-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 412.53, ALogP 0.47, HBA 5, HBD 4, PSA 141.83, QED 0.41
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2c(CCN)cccc12)C1CC1
InChIKey: APMIWCHVZOOHNY-GFCCVEGCSA-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 399.9, ALogP 4.88, HBA 5, HBD 3, PSA 75.86, QED 0.53
Compound (SMILES): COc1cccc(-c2ccc(C(=O)[O-])c(O)c2)c1.[K+]
InChIKey: ZAGLLWRLCYWZHK-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 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 244.25, ALogP 2.77, HBA 3, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2NCC(=O)N1CCC[C@H]1C#N
InChIKey: JACNIWRBQQODDR-MYLCLEHYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 using H-Gly-Pro-AMC as substrate measured after 10 mins
Measurement: IC50 = 15780 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.41, ALogP 1.48, HBA 4, HBD 1, PSA 73.2, QED 0.86
Compound (SMILES): CO[C@H]1CNC[C@@H](OC)[C@@H]1Nc1nccc2cc(C)c(=O)[nH]c12
InChIKey: XVRXTHYPYWDQSR-IMRBUKKESA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of N-terminal FLAG-6His-tagged TEV-fused ATAD2 (981 to 1121 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) after 30 mins in presence of biotinylated triacetylated histone H4 peptide by alexa fluor 488-dye based TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.38, ALogP 0.65, HBA 6, HBD 3, PSA 88.27, QED 0.77
Compound (SMILES): O=C(Nc1ccc(N2CCC(C(=O)N3CCOCC3)CC2)cc1)c1cnc(Oc2ccccc2)nc1
InChIKey: NLSSUSRERAMBTA-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of recombinant human HPGDS expressed in Escherichia coli BL21 (DE3) measured after 3 mins by spectrophotometric analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 487.56, ALogP 3.6, HBA 7, HBD 1, PSA 96.89, QED 0.57
Compound (SMILES): COCCn1cc(-c2nn(C3CCCN(C(=O)CC#N)C3)c3ncnc(N)c23)cn1
InChIKey: MHEOEIBMITWKMP-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 = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 409.45, ALogP 1, HBA 10, HBD 1, PSA 140.77, QED 0.64
Compound (SMILES): Cc1sc(-c2cccc(Cl)c2)nc1OCCN1CCCCC1
InChIKey: NTPGVGIINMWZKT-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 336.89, ALogP 4.64, HBA 4, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cc(-c4ccccc4)nc4noc(N)c34)cc2)c1
InChIKey: FIJNRZZNZAHZPL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 435.49, ALogP 6.09, HBA 5, HBD 3, PSA 106.07, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCCC1)B(O)O
InChIKey: PLJIGMVETKDHOI-OALUTQOASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric method
Measurement: IC50 = 3.22 nM (pChEMBL 8.489999771118164)
Descriptors: MW 388.32
Compound (SMILES): O=[N+]([O-])OCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: YNBLGAIFNAPXFU-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.87, ALogP 1.03, HBA 9, HBD 4, PSA 151.75, QED 0.24
Compound (SMILES): C=CC(=O)NC(C)(C)c1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)c1
InChIKey: DYFPMTSWCLHGHL-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 459.59, ALogP 4.35, HBA 3, HBD 4, PSA 108.21, QED 0.41
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@@]2(C)C1=O)O/C(=C\c1ccccn1)C4=O
InChIKey: TUUHJITXODDAKS-WLXIZUKCSA-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 431.4, ALogP 3.23, HBA 8, HBD 2, PSA 123.02, QED 0.55
Compound (SMILES): CN1CCN(c2ccc(-c3nc(CSc4ccc(Cl)cc4)n[nH]3)cc2)CC1
InChIKey: HAXQCWNVRIMSHC-UHFFFAOYSA-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 399.95, ALogP 4.17, HBA 5, HBD 1, PSA 48.05, QED 0.65
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCCn3ccnc3)cc1OC2(C)C
InChIKey: QKBXWWXISNKLHG-VFLCRGENSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain Cb1 receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 409.53, ALogP 5.03, HBA 6, HBD 1, PSA 68.87, QED 0.31
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1cccs1
InChIKey: JWSAKAYOFUWFOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 79.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 378.44, ALogP 1.82, HBA 8, HBD 1, PSA 117.17, QED 0.68
Compound (SMILES): CCC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)c1C
InChIKey: GMLFNWIALDGQSP-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 429.52, ALogP 4.97, HBA 3, HBD 4, PSA 108.21, QED 0.36
Compound (SMILES): CCc1nc2ccc(-c3ccnc4ccccc34)c(C)c2c(=O)[nH]1
InChIKey: VLRIDALVBKWTMC-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 315.38, ALogP 4.01, HBA 3, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1csc2ccccc12
InChIKey: BUMYPVOXXHEQEG-LAOBSVPGSA-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 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 569.77, ALogP 7.17, HBA 6, HBD 1, PSA 63.05, QED 0.31
Compound (SMILES): COc1c(C(=O)Nc2ccc(CC(=O)O)cc2)cccc1-c1ccccc1
InChIKey: LFXXMKJMMRPODO-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.4, ALogP 4.24, HBA 3, HBD 2, PSA 75.63, QED 0.69
Compound (SMILES): COc1ccc(C(=O)[C@@]2(C)C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1
InChIKey: KBXAUUMMWQQIIR-JAPCRPDMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 529.68, ALogP 5.2, HBA 6, HBD 0, PSA 57.23, QED 0.46
Compound (SMILES): O=C(Nc1ccc(N2CCCC2=O)cc1)c1cnc(-c2ccccn2)nc1
InChIKey: MYYXEGDPWAHVAZ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to full length recombinant human N-terminal His6-tagged H-PGDS expressed in Escherichia coli BL21(DE3) by SPR analysis
Measurement: Kd = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 359.39, ALogP 2.92, HBA 5, HBD 1, PSA 88.08, QED 0.77
Compound (SMILES): C=C(CN1CCOCC1)C(=O)Nc1ccc(NC(=O)Nc2ccc(-c3cc(C)nc4noc(N)c34)cc2)cc1C
InChIKey: KUCXTSWMHVRSTA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 541.61, ALogP 4.56, HBA 8, HBD 4, PSA 147.64, QED 0.25
Compound (SMILES): Cc1c(NC(=O)/C=C/CN(C)C)cccc1-c1ccc(C(N)=O)c2[nH]c3c(c12)CCC(C(C)(C)O)C3
InChIKey: VPPMCSWUCNZRFS-JXMROGBWSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.63, ALogP 4.17, HBA 4, HBD 4, PSA 111.45, QED 0.37
Compound (SMILES): CCOCC(=O)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: CHCOBGNEMLRXSM-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 511.41, ALogP 4.47, HBA 7, HBD 0, PSA 76.38, QED 0.38
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CCCCCCCCCCC(=O)NO
InChIKey: SLAZSKUYTGFSHH-UMSFTDKQSA-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 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 619.72, ALogP 5.3, HBA 10, HBD 3, PSA 157.05, QED 0.07
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)OC(=O)c4ccc(C(F)(F)F)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: MDDVIPIKZRUPNM-PFQPMKHESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 583.65, ALogP 5.94, HBA 6, HBD 0, PSA 57.23, QED 0.39
Compound (SMILES): C=CCOc1ccc(-c2nc(-c3cccnc3)cn2O)cc1C#N
InChIKey: NLYJIGKWPPBWBQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 318.34, ALogP 3.29, HBA 6, HBD 1, PSA 83.96, QED 0.58
Compound (SMILES): CC(C)CS(=O)(=O)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: RKRMTXBPFNWJNO-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 545.5, ALogP 4.9, HBA 7, HBD 0, PSA 84.22, QED 0.34
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(F)(F)C(NCc1ccccc1)c1ccccc1
InChIKey: CPQYYVZLOMJFSK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Agonist activity at rat GFP-fused GABA-A alpha1/beta2/gamma2 receptor expressed in human tsA201 cells at -60 mV holding potential by whole-cell voltage clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.84, ALogP 5.69, HBA 2, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): COc1cc(Nc2ncc3c(n2)-c2ccccc2SC3)cc(OC)c1OC
InChIKey: ODOYGARIJCTGDB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system using Z'-LYTE-Tyr1 as substrate measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 381.46, ALogP 4.52, HBA 7, HBD 1, PSA 65.5, QED 0.7
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(OCCCCC(=O)NO)cc1
InChIKey: AGDNILXHLCBNFK-YCNYHXFESA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human full length C-terminal His-tagged HDAC3/N-terminal GST-tagged human NCOR2 (395 to 489 residues) expressed in baculovirus expression system using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 518.65, ALogP 5.76, HBA 6, HBD 3, PSA 91.26, QED 0.11
Compound (SMILES): Cc1ccc(-n2nc(COC(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)cc2-c2ccc(Br)cc2)cc1
InChIKey: GAEQNHZHRYYMGB-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 = 39450 nM (pChEMBL 4.400000095367432)
Descriptors: MW 637.49, ALogP 7.21, HBA 8, HBD 1, PSA 103.79, QED 0.18
Compound (SMILES): O=C(N[C@@H](c1nccs1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1
InChIKey: DPYLWNVKQKCNMS-QGZVFWFLSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity at mouse TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.41, ALogP 4.62, HBA 5, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): O=C1CC(c2ccc(O)cc2)Oc2cc(O)c(CC=C3CCCC3)c(O)c21
InChIKey: IALKZQGOEOFEMS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells assessed as suppression of T-current amplitude after 10 mins by whole cell patch clamp method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 366.41, ALogP 4.55, HBA 5, HBD 3, PSA 86.99, QED 0.69
Compound (SMILES): O=C(NCCO)c1ccc(Cl)cn1
InChIKey: MKAWJUROQFSYQH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat MAOB using benzylamine as substrate pretreated for 1200 secs followed by substrate addition and measured after 3600 secs
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 200.62, ALogP 0.46, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): O=C(CCCCC(Cc1ccccc1)Nc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O)NO
InChIKey: LSZSBIIWDYNJKC-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 475.47, ALogP 4.13, HBA 6, HBD 4, PSA 107.53, QED 0.14
Compound (SMILES): Cn1cc(-c2nn(CC3CCCN(C(=O)CC#N)C3)c3ncnc(N)c23)cn1
InChIKey: QQGDMRXNKJFHEN-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 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 379.43, ALogP 0.96, HBA 9, HBD 1, PSA 131.54, QED 0.71
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(Nc3ccc(Cl)cc3)cc2)CC1
InChIKey: PTEXSTMKWSUEMJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as reduction in capsaicin-induced intracellular calcium level preincubated for 6 mins followed by capsaicin addition by Fluo-4 dye based FLIPR assay
Measurement: Ki = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 531.02, ALogP 7.15, HBA 4, HBD 2, PSA 57.26, QED 0.34
Compound (SMILES): O=C(NCCCN1CCN(c2ncccn2)CC1)c1cccc2ccccc12
InChIKey: GWJMEDVDRZVHFI-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.48, ALogP 2.57, HBA 5, HBD 1, PSA 61.36, QED 0.67
Compound (SMILES): CN(C)C(=O)CCC1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O
InChIKey: LNQWTFRFDWMXKP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human TRPV1 expressed in HEK293 cells assessed as reduction in capsaicin-induced activity pretreated for 2.5 mins followed by capsaicin addition measured immediately in presence of coelenterazine h
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 387.84, ALogP 3.51, HBA 3, HBD 1, PSA 61.77, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)c1cccc2c1CCCC2)B(O)O
InChIKey: NIGAWFDIDPEQBS-INIZCTEOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric method
Measurement: IC50 = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 346.24
Compound (SMILES): Cc1cc(-c2ccc3c(=O)n(-c4ccccc4)[nH]c3n2)c(C)o1
InChIKey: BHJCGOXOUGUHEX-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.34, ALogP 3.59, HBA 4, HBD 1, PSA 63.82, QED 0.62
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2c(O)cccc2o1
InChIKey: UFIYWBMRPCUBPM-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 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 440.61, ALogP 7.07, HBA 5, HBD 2, PSA 75.36, QED 0.26
Compound (SMILES): O=C(Nc1cccc(Cl)c1Cl)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: YVOSFFHSBPYCBI-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 389.29, ALogP 4.83, HBA 2, HBD 2, PSA 51.37, QED 0.66
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(O)c3)C2=O)cc1
InChIKey: RONVJNBVROUIRW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated recombinant human LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3 (1 to 21 residues) K4me2 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by peroxidase-coupled assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 354.32, ALogP 1.77, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): CSC[C@H](NC(=O)C1=NO[C@H]2OCC[C@@H]12)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C
InChIKey: PSTLLFNQSXWBDJ-GTTQVDNWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using fluorogenic substrate
Measurement: Ki = 553.7 nM (pChEMBL 6.260000228881836)
Descriptors: MW 613.82, ALogP 1.41, HBA 9, HBD 5, PSA 167.45, QED 0.16
Compound (SMILES): CC(C)CNc1nc(Nc2ccc(F)c(Cl)c2)nc2ccccc12
InChIKey: STCWJTWNLYWKBK-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 344.82, ALogP 5.23, HBA 4, HBD 2, PSA 49.84, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(Nc3ccc(C#N)cc3)CC2)cc1
InChIKey: ZCYUKGJJWXCCHL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 371.46, ALogP 2.83, HBA 5, HBD 1, PSA 82.43, QED 0.87
Compound (SMILES): Cn1cc(-c2nn(C3CCN(C#N)CC3)c3ncnc(N)c23)cn1
InChIKey: LLLQQMYNLKYJDG-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 = 94.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 323.36, ALogP 0.93, HBA 9, HBD 1, PSA 114.47, QED 0.7
Compound (SMILES): Oc1noc2cccc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c12
InChIKey: KVAIBQQTUBXORG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrate in presence of NADP+ by fluorimetric analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 362.23, ALogP 5.31, HBA 4, HBD 2, PSA 58.29, QED 0.61
Compound (SMILES): CC(=O)N1N=C(NC2=NC(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)S2)SC1(C)c1ccccc1
InChIKey: PMSVFRUYSLDAEV-ULJHMMPZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of MT-stimulated EG5 ATPase activity (unknown origin) by pyruvate kinase/lactate dehydrogenase enzyme coupled photometric assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 528.66, ALogP 5.56, HBA 7, HBD 1, PSA 83.36, QED 0.44
Compound (SMILES): CCOC(=O)/C=C/C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: WISLRZADXFYSET-DYQZOYDYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 494.59, ALogP 3.74, HBA 6, HBD 2, PSA 110.8, QED 0.32
Compound (SMILES): CCc1nn(C)c2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: GINVVVASWQEGAK-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 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 292.35, ALogP 3.15, HBA 5, HBD 2, PSA 71.42, QED 0.61
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2ccccc2s1
InChIKey: RDYSDHCUYSQFMV-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 440.68, ALogP 7.83, HBA 4, HBD 1, PSA 41.99, QED 0.26
Compound (SMILES): Cc1sc(-c2ccccc2)nc1OCCCN(C)C
InChIKey: SHASFSLMNOCXJZ-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 276.4, ALogP 3.45, HBA 4, HBD 0, PSA 25.36, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: KZDFEDZILCEXQB-JOCHJYFZSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 506.7, ALogP 4.81, HBA 6, HBD 0, PSA 56.75, QED 0.38
Compound (SMILES): O=C(O)C[C@@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CC2)c1
InChIKey: YJXODXFHFQYURN-DVECYGJZSA-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 433.6, ALogP 4.83, HBA 4, HBD 2, PSA 65.46, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3cccc4[nH]ccc34)CC2)cc1OC
InChIKey: HKFIFDZUHYVWIX-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): COc1ccc(/C=C/C(=O)N2C[C@@H](NC(=O)c3cccc4no[n+]([O-])c34)C[C@H]2C(=O)NO)cc1OC
InChIKey: MWEPJNWXNQVPGL-YCQIBGRGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (Phe107 to Pro449 residues) expressed in Escherichia coli preincubated for 45 mins followed by Mea-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 substrate addition by fluorescence assay
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 497.46, ALogP 0.4, HBA 9, HBD 3, PSA 170.17, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccc(Oc3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: RZRBVEFOQRJMCV-LJAQVGFWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bid-BH3 peptide binding to Bcl-2 (unknown origin) after 3 hrs by fluorescence polarization method
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 682.15, ALogP 6.56, HBA 9, HBD 2, PSA 163.17, QED 0.12
Compound (SMILES): C[C@H](Cc1ccc(OCc2cc(Cl)ccc2Cl)cc1)N(C)CC(=O)O
InChIKey: NNFJJFKWEGESIF-CYBMUJFWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using benzylamine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 382.29, ALogP 4.52, HBA 3, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2SC3)cc(OC)c1OC
InChIKey: HRHJOSIEPOXSQD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system using Z'-LYTE-Tyr1 as substrate measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.9, ALogP 5.17, HBA 7, HBD 1, PSA 65.5, QED 0.62
Compound (SMILES): C=Cc1oc2ccc(Br)cc2c(=O)c1CN(Cc1ccccc1)/C(=C/C(=O)OC)C(=O)OC
InChIKey: XAUCSYSMRFHFDP-DEDYPNTBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 512.36, ALogP 4.43, HBA 7, HBD 0, PSA 86.05, QED 0.33
Compound (SMILES): CC(=O)N1CCN(C(=O)Nc2ccccc2)CC1
InChIKey: CTYHYZJMIKQLAD-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 247.3, ALogP 1.38, HBA 2, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): Cc1ccccc1Nc1c(NCCCCCC(=O)NO)c(=O)c1=O
InChIKey: XGBOWIROMUNZJG-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 331.37, ALogP 1.81, HBA 6, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): O=C(CCl)Nc1cc(C(=O)Nc2cccnc2Cl)cc(C(F)(F)F)c1CCc1ccccc1
InChIKey: UPPOSJMSZZQZTP-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of NNMT in human 786-O cell lysate using d4-nicotinamide as substrate preincubated for 1 hr followed by substrate and SAM addition measured after 15 to 30 mins by LC-MS analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 496.32, ALogP 5.97, HBA 3, HBD 2, PSA 71.09, QED 0.31
Compound (SMILES): COc1cccc(Nc2nc(C#N)nc(N3CCOCC3)n2)c1
InChIKey: UHCQVUSKXCWEQL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-LR-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 312.33, ALogP 1.33, HBA 8, HBD 1, PSA 96.19, QED 0.9
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cc(-c4ccccc4)nc4noc(N)c34)cc2)cc1
InChIKey: LOTGGUNZCGOYRU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 451.49, ALogP 5.79, HBA 6, HBD 3, PSA 115.3, QED 0.31
Compound (SMILES): CCCCCc1cc(O)c2c(c1)O[C@]1(C2)[C@@H](C)CCCC1(C)C
InChIKey: HMKNLZZEAWAZDQ-YCRPNKLZSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced increase in intracellular calcium level pretreated for 5 mins followed by LPC addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 316.49, ALogP 5.64, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CCOCC2)c1
InChIKey: XHXYGMZLRLAEDM-QFQXNSOFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta3 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 477.65, ALogP 4.85, HBA 5, HBD 2, PSA 74.69, QED 0.54
Compound (SMILES): COC(=O)c1c2c(n3ccccc13)C(=O)c1cccc(O)c1C2=O
InChIKey: MXJMJQHUYHCGIQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in N'-formlylkynurenine formation using D-Tryptophan as substrate in presence of aspartate and methylene blue
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 321.29, ALogP 2.21, HBA 6, HBD 1, PSA 85.08, QED 0.54
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(-c3ccco3)c2)cc1
InChIKey: GTTDVYCKFQYVNN-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to ATG-Myc (unknown origin) expressed in CEF cells assessed as inhibition of microtumor formation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 385.38, ALogP 4.68, HBA 5, HBD 1, PSA 112.26, QED 0.4
Compound (SMILES): CC(C)COc1nn(C)c2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: NVYIGPPKIZFCPM-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 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 336.4, ALogP 3.62, HBA 6, HBD 2, PSA 80.65, QED 0.58
Compound (SMILES): CC1(C)[C@H]2CC[C@]1(C)[C@@H](O)[C@H]2NCC(=O)N1CCC[C@H]1C#N
InChIKey: ZZDLSOHMDFITLE-XWRNYUAZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 using H-Gly-Pro-AMC as substrate measured after 10 mins
Measurement: IC50 = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 305.42, ALogP 1.28, HBA 4, HBD 2, PSA 76.36, QED 0.82
Compound (SMILES): CCN(CC)CCOc1ccc(Oc2nc(-c3ccc(OC)cc3)nc(Cl)c2-c2ccccc2)cc1
InChIKey: URDNCITTZINYCA-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 504.03, ALogP 6.99, HBA 6, HBD 0, PSA 56.71, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)NC(c1ccccc1)C(F)(F)C(=O)c1ccc2ccccc2c1
InChIKey: SGLNKRGDFVBCET-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Agonist activity at rat GFP-fused GABA-A alpha1/beta2/gamma2 receptor expressed in human tsA201 cells at -60 mV holding potential by whole-cell voltage clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.45, ALogP 5.92, HBA 3, HBD 1, PSA 55.4, QED 0.53
Compound (SMILES): O=[N+]([O-])OCCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: SRDJVKGQSYTLCD-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.9, ALogP 1.42, HBA 9, HBD 4, PSA 151.75, QED 0.22
Compound (SMILES): Cc1ccc(-c2ccc(COc3ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c4ccc(NCCOc5ccccc5)c([N+](=O)[O-])c4)cc3)cc2)cc1
InChIKey: UIUGEZMBPSPLOH-LHEWISCISA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bid-BH3 peptide binding to Bcl-2 (unknown origin) after 3 hrs by fluorescence polarization method
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 780.9, ALogP 7.58, HBA 10, HBD 3, PSA 175.2, QED 0.05
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(C(C)(C)C)nc3n2)cc1CO
InChIKey: DZLWBRXUDBZZHQ-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide substrate measured after 1 hr by Lance Ultra assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.53, ALogP 3.72, HBA 7, HBD 1, PSA 80.6, QED 0.69
Compound (SMILES): O=C(Oc1ccc(Cc2nnc3sc(-c4cc5ccccc5[nH]4)nn23)cc1)c1cc2ccccc2[nH]1
InChIKey: ZIZXLRWKVYVRKU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-MET preincubated for 20 mins followed by [33P]-ATP addition and measured after 2 hrs by Hot-Spot kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.55, ALogP 5.63, HBA 7, HBD 2, PSA 100.96, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1C[C@H]2Nc1ncnc2c(Nc3ccc(C#N)cc3F)ncnc12
InChIKey: OLMMHFYSHYNVPW-TXPKVOOTSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells assessed as cAMP accumulation after 1 hr by ultra LANCE assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.54, ALogP 4.37, HBA 9, HBD 2, PSA 128.95, QED 0.55
Compound (SMILES): CNC(=O)c1oc2c(C(N)=O)c(O)cc(OC)c2c1C
InChIKey: SLWQNPDWPQZSCC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 (unknown origin) using S3 as substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 278.26, ALogP 0.91, HBA 5, HBD 3, PSA 114.79, QED 0.77
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: VKVJQSCYLIOFEN-OAQYLSRUSA-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 507.69, ALogP 4.21, HBA 7, HBD 0, PSA 69.64, QED 0.39
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1cc(-c2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)n1
InChIKey: QAKAWNXUWNMSAC-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 = 42050 nM (pChEMBL 4.380000114440918)
Descriptors: MW 589.56, ALogP 6.05, HBA 10, HBD 1, PSA 146.93, QED 0.12
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NC(=O)c3ccccc3)c(F)c2)CC1
InChIKey: FBQIOGBONOVEJA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as reduction in capsaicin-induced intracellular calcium level preincubated for 6 mins followed by capsaicin addition by Fluo-4 dye based FLIPR assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 542.58, ALogP 6.15, HBA 4, HBD 2, PSA 74.33, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(S(=O)(=O)[C@H]3CC[C@@H](Nc4ccc(C#N)cn4)CC3)cc2)cc1
InChIKey: UJSQRECQWIGYBN-OGLKEZPNSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-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 473.64, ALogP 6.11, HBA 5, HBD 1, PSA 82.85, QED 0.48
Compound (SMILES): COc1ccc([C@H](NC(=O)c2ccc3cccnc3c2)c2ncccc2C(F)(F)F)cc1
InChIKey: SNGJRCXXXCPGOB-NRFANRHFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity at mouse TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 437.42, ALogP 5.18, HBA 4, HBD 1, PSA 64.11, QED 0.47
Compound (SMILES): O=C(Cc1cccc(OCCN2CCNCC2)c1)Nc1nc(-c2c[nH]c3ncccc23)cs1
InChIKey: OOJQKVSIHCGTSV-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 462.58, ALogP 3.15, HBA 7, HBD 3, PSA 95.17, QED 0.37
Compound (SMILES): Cc1csc(NC2c3cc(I)ccc3N=C(c3ccccc3)N2/N=C/c2cccc([N+](=O)[O-])c2)n1
InChIKey: XGZAFAPLBQLTIJ-MZJWZYIUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using H-Gly-Pro-AMC as substrate
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 594.44, ALogP 6.5, HBA 8, HBD 1, PSA 96.02, QED 0.12
Compound (SMILES): C[C@]12CC[C@H](OC(=O)c3ccc(Cl)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=C(C=O)C[C@@H]12
InChIKey: XYKQAIPWLDSLPV-UAKXVESRSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: Inhibition of rat liver microsomes 5alpha-reductase1 using [1,2,6,7-3H]T as substrate measured after 60 mins by chromatographic method
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 555.12, ALogP 7.9, HBA 5, HBD 0, PSA 61.19, QED 0.19
Compound (SMILES): CC(=O)N[C@H]1CSc2c(F)c(F)c(c(F)c2F)SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: ZPQDUURKVXWYLY-CCOIYPFGSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of F-14 from Keap1 Kelch domain (unknown origin) expressed in Escherichia coli BL21 (DE3) after 15 mins by fluorescence polarization assay
Measurement: Ki = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1300.33
Compound (SMILES): O=C(c1ccc2ccccc2c1)C(F)(F)C(NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: UENHWLHPOKTWPL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Agonist activity at rat GFP-fused GABA-A alpha1/beta2/gamma2 receptor expressed in human tsA201 cells at -60 mV holding potential by whole-cell voltage clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.49, ALogP 5.38, HBA 3, HBD 1, PSA 63.24, QED 0.38
Compound (SMILES): Oc1noc2ccc(Nc3cccc(C(F)(F)F)c3)cc12
InChIKey: ZKEHDTLNCJMYNT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrate in presence of NADP+ by fluorimetric analysis
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 294.23, ALogP 4.3, HBA 4, HBD 2, PSA 58.29, QED 0.74
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CCCCCCC(=O)O
InChIKey: LAYBFQIOZFATTJ-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 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 548.59, ALogP 4.32, HBA 9, HBD 2, PSA 145.02, QED 0.22
Compound (SMILES): O=S(=O)(CCC(F)(F)F)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: GVHVHMDNIHFVLW-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 585.44, ALogP 5.19, HBA 7, HBD 0, PSA 84.22, QED 0.31
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2cc(N(C)C)ccc2o1
InChIKey: YSMPYULFXPAMBJ-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 467.68, ALogP 7.43, HBA 5, HBD 1, PSA 58.37, QED 0.23