lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)CNC(=O)Nc1ccc2cnccc2c1
InChIKey: NZOSTJUGWRHOBI-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 272.31, ALogP 1.44, HBA 3, HBD 2, PSA 74.33, QED 0.89
Compound (SMILES): Cc1cc(COc2cc(C(=O)N3CC[C@@H](F)[C@@H](N)C3)nn2-c2ccc(C#N)cc2)on1
InChIKey: ZDIDSAVTZUHZHV-MSOLQXFVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 424.44, ALogP 2.13, HBA 8, HBD 1, PSA 123.2, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1F
InChIKey: VDLPYSDCYJORAO-WMZOPIPTSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid in HBV infected in human HepG.2.2.15 cells assessed as reduction of HBV DNA incubated for 5 days by quantitative PCR analysis
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 492.5, ALogP 2.12, HBA 9, HBD 2, PSA 113.35, QED 0.57
Compound (SMILES): CNc1cc(C2(C(=O)Nc3cccc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3F)CC2)ncn1
InChIKey: NMNUWRRDMLKXQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 507.88, ALogP 5.25, HBA 5, HBD 3, PSA 96.01, QED 0.4
Compound (SMILES): Cc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl
InChIKey: PBNLDTAMSXCAPI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 379.44, ALogP 2.44, HBA 6, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): CCCCCn1c(C)cc(=O)n(CC(=O)NC2CCCCC2)c1=O
InChIKey: COWXSBOMBDIYPZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 1.96, HBA 5, HBD 1, PSA 73.1, QED 0.77
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3ccc([N+](=O)[O-])cc3)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2-c1ccc(C)cc1
InChIKey: IKKUDVXZVBPTGM-QNGWXLTQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-Bid-BH3 peptide binding to Bcl2 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 peptide for 20 mins by fluorescence polarization assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 826.28, ALogP 7.08, HBA 11, HBD 2, PSA 202.01, QED 0.08
Compound (SMILES): COC(=O)c1scc(-c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)c1OC
InChIKey: DEFRRPMREPZEAP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using pNPP substrate
Measurement: IC50 = 12280 nM (pChEMBL 4.909999847412109)
Descriptors: MW 435.42, ALogP 5.48, HBA 5, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1N(C)C(=O)c1cccc(-c2cccs2)c1
InChIKey: LKRJNGOFZVQOHT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 606.71, ALogP 7.02, HBA 5, HBD 1, PSA 55.89, QED 0.25
Compound (SMILES): O=C1C(=O)N(C(=O)c2ccccc2)c2ccc(CNc3ccc(Br)cc3)cc21
InChIKey: XEAAZTYTACFHPW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 435.28, ALogP 4.43, HBA 4, HBD 1, PSA 66.48, QED 0.49
Compound (SMILES): CC1(C)OCC(=O)Nc2cc(Nc3nc(NC4CC4)c4occc4n3)ccc21
InChIKey: SEDOMWDHQGAUNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of C-terminal His-tagged Syk catalytic domain (356 to 635 residues) (unknown origin) using biotin-TYR1 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 379.42, ALogP 3.74, HBA 7, HBD 3, PSA 101.31, QED 0.63
Compound (SMILES): Cc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCC3)cc1.Cl
InChIKey: ITYUKROJWPVASH-WGCWOXMQSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 307.44, ALogP 4.47, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CC(=O)Nc1nc(CN2CCC(COc3cccc4nc(N)nc(N)c34)CC2)cs1
InChIKey: FJXLBHKKIIJOCH-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Mus musculus
UniProt: Q9DAR7
Assay: Inhibition of DcpS in human SMN2 promoter driven mouse NSC-34 cells assessed as increase in SMN2 mRNA expression after 18 hrs by RT-PCR analysis
Measurement: EC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 427.53, ALogP 2.5, HBA 9, HBD 3, PSA 132.28, QED 0.55
Compound (SMILES): CC(=O)N[C@H]1CCCCNC(=O)CCCCCCC(=O)NCCCC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NC(=O)C[C@H](CCCNC(=N)N)NC1=O
InChIKey: ZHKRIWCCAWDQQT-YFSOFUOOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 984.24, ALogP -2.01, HBA 12, HBD 15, PSA 390.28, QED 0.03
Compound (SMILES): Cc1ccccc1Cc1ccc(N2C[C@@H](F)C[C@H]2CC(=O)O)cc1
InChIKey: BDUFQBGAOYPUSH-HKUYNNGSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 327.4, ALogP 3.98, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): N#Cc1ccc(-c2cccc3ncnn23)cc1F
InChIKey: CUZZZFBECBOGRY-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 238.22, ALogP 2.41, HBA 4, HBD 0, PSA 53.98, QED 0.65
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
InChIKey: HMMICWRUNSZYCJ-AWEZNQCLSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 321.38, ALogP 3.06, HBA 5, HBD 3, PSA 78.24, QED 0.53
Compound (SMILES): N#Cc1ccc(N2C(=O)C3Cc4ccccc4N3C2=S)cc1C(F)(F)F
InChIKey: RGTXJYDVLMMJOS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) expressed in African green monkey COS7 cells assessed as inhibition of R1881-induced protein activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 18750 nM (pChEMBL 4.730000019073486)
Descriptors: MW 373.36, ALogP 3.64, HBA 3, HBD 0, PSA 47.34, QED 0.72
Compound (SMILES): C(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)\CNCc1ccncc1
InChIKey: HSCURGZCDKRUEI-FENCIZKFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 453.63, ALogP 4.22, HBA 5, HBD 2, PSA 53.08, QED 0.38
Compound (SMILES): CC(C)(O)CNC(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: DYILYHVZADZHDJ-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 444.54, ALogP 2.76, HBA 8, HBD 3, PSA 127.43, QED 0.54
Compound (SMILES): O=C(Nc1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3s2)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: SZFSSULCXKPITO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human N-terminal GST-tagged Aurora B expressed in baculovirus infected Sf9 cells using myelin basic protein as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 572.52, ALogP 6.57, HBA 7, HBD 3, PSA 87.75, QED 0.21
Compound (SMILES): COc1ccc(CCc2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: AWMNDOZCSQJBTE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 295.35, ALogP 1.98, HBA 6, HBD 2, PSA 99.94, QED 0.76
Compound (SMILES): COC(=O)N1CCN(c2cccc3c2CCN(C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1
InChIKey: NUFLHECSVMFRMU-KPKJPENVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 671.11, ALogP 3.68, HBA 10, HBD 2, PSA 163.09, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: WQEJHLGNLCVSNT-LRYQAZMXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53 binding to MDM2 (unknown origin) after 30 mins by SPR analysis
Measurement: Kd = 8.57 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1487.68
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: IRVOQCQZFGTIBR-CYJDWLSBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2 receptor expressed in CHO cell membranes after 120 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 1800.19
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: HATXNIVSXOSRID-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 368.86, ALogP 5.85, HBA 3, HBD 1, PSA 55.13, QED 0.63
Compound (SMILES): Cc1nn(-c2ccccc2)c(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)c1[N+](=O)[O-]
InChIKey: BMQIGBHOMOHWQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by ELISA based spectrophotometric analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 454.45, ALogP 4.52, HBA 7, HBD 2, PSA 141.96, QED 0.29
Compound (SMILES): CC(C)(NS(C)(=O)=O)[C@H](NC(=O)c1ccc(-c2cc3cc4c(cc3o2)OCO4)cc1)C(=O)NO
InChIKey: LRUDTOPNAJONHH-LJQANCHMSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate after 60 mins by OPA reagent based fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 489.51, ALogP 1.76, HBA 8, HBD 4, PSA 156.2, QED 0.29
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)CC(NCCC1CCCCC1)CC3
InChIKey: UNXTTZWIVULWNZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 472.66, ALogP 5.47, HBA 6, HBD 1, PSA 59.81, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccccc2)cc1
InChIKey: AZYWTTVLMDDTLU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 440.51, ALogP 2.93, HBA 7, HBD 2, PSA 128.17, QED 0.47
Compound (SMILES): CCc1c(-c2ccc(O)cc2)cnc(N)c1-c1ccc2[nH]ncc2c1
InChIKey: NQRLDOCCPNSDNH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of native full length C-terminal USP7 (unknown origin) using ubiquitin-Rho110 as substrate pre-incubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 330.39, ALogP 4.14, HBA 4, HBD 3, PSA 87.82, QED 0.53
Compound (SMILES): CCOc1ccc([C@]2(F)C[C@@H]2N)cc1
InChIKey: LVSDTAZRPVJCHU-WDEREUQCSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human His-tagged LSD1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Amplex red dye based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 195.24, ALogP 1.98, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): CCCC(=O)c1cnc2c(OCC[S+](C)[O-])cccc2c1Nc1ccc(F)cc1C
InChIKey: WPQIQQOTBKRKGA-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 428.53, ALogP 5.17, HBA 5, HBD 1, PSA 74.28, QED 0.38
Compound (SMILES): CNc1nc(CCc2cccc(NC(C)=O)c2)nc2sc(C(=O)O)c(C)c12
InChIKey: YNJMXWYVOHJQOL-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 384.46, ALogP 3.48, HBA 6, HBD 3, PSA 104.21, QED 0.6
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)C(NC(=O)Nc1cccc(C#N)c1)CC(C)(C)O2
InChIKey: XOYMNQRJKZCEKR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal His-tagged recombinant human SIRT-2 expressed in Escherichia coli using Fluor-de-Lys-SIRT1 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 51100 nM (pChEMBL 4.289999961853027)
Descriptors: MW 408.46, ALogP 4.55, HBA 5, HBD 3, PSA 112.48, QED 0.69
Compound (SMILES): CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4cccc(C#N)c4)ccc3C)CC2)ncn1
InChIKey: RADQGWFDBFXIMF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 426.48, ALogP 3.62, HBA 6, HBD 3, PSA 119.8, QED 0.55
Compound (SMILES): O=c1[nH]c(-c2ccc(F)cc2F)nc2sc3c(c12)CCCC3
InChIKey: LCNPOOYCNJPZMK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.35, ALogP 3.81, HBA 3, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CC1=CN(c2ccc(S(N)(=O)=O)cc2)C(N2C=CN(C)C=C2)O1
InChIKey: MQJCRRHQTMILAS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of COX-1 in rat peritoneal macrophages assessed as reduction in [125I]-6-Keto-PGF1alpha production using arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 98550 nM (pChEMBL 4.010000228881836)
Descriptors: MW 334.4, ALogP 1.51, HBA 6, HBD 1, PSA 79.11, QED 0.9
Compound (SMILES): O=C(c1cc([C@H]2CCCN2c2cccc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1)N1CCOCC1
InChIKey: GKDQTHKGRBYZKQ-XMMPIXPASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN-deficient human MDA-MB-468 cells assessed as decrease in AKT phosphorylation at Ser473 measured after 2 hrs
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 507.56, ALogP 3.58, HBA 7, HBD 0, PSA 75.46, QED 0.53
Compound (SMILES): CCOCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc1ccc(OC[C@@H]2CCNC2)cc1
InChIKey: SQSNNQXVJVEDMY-HXUWFJFHSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 519.67, ALogP 5.6, HBA 7, HBD 2, PSA 73.75, QED 0.27
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)NC2C=CCCC2)c1O
InChIKey: QYNLCHIEKWYOGU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 372.87, ALogP 3.46, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): COc1cc(S(=O)(=O)C2CC2)c2cnn([C@@H](CC3CCOCC3)C(=O)Nc3ncc(F)s3)c2c1
InChIKey: DHHJSNCNVAZFJD-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of full length human C-terminal FLAG-tagged glucokinase (12 to 465 residues) expressed in Escherichia coli DH10b using glucose as substrate after 60 mins in presence of ATP by kinase-glo luminescence assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 508.6, ALogP 3.57, HBA 9, HBD 1, PSA 112.41, QED 0.49
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4ncc5cc(F)ccc5n4)C[C@@H]3C2)c1
InChIKey: KUZXTHIMFZRVFG-HDICACEKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 443.49, ALogP 2.87, HBA 7, HBD 0, PSA 80.04, QED 0.48
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCN1CCOCC1
InChIKey: HWKJCSMRNQOSCH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 307.44, ALogP 1.84, HBA 6, HBD 2, PSA 76.3, QED 0.71
Compound (SMILES): NC(=O)c1cccc(Nc2cc(-c3ccccc3)nc3c2C(=O)NCC3)c1
InChIKey: LIVXRAZDMGHLSN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 358.4, ALogP 2.88, HBA 4, HBD 3, PSA 97.11, QED 0.67
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(C)C
InChIKey: AHTVZGHNJWEFAC-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by fluorescence assay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 480.59, ALogP 3.31, HBA 6, HBD 3, PSA 117.09, QED 0.34
Compound (SMILES): O=C1COC(c2ccc(/N=N/c3cccc(F)c3)cc2)=NN1
InChIKey: YOCVPTBXEVSXRB-ISLYRVAYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 298.28, ALogP 3.05, HBA 5, HBD 1, PSA 75.41, QED 0.88
Compound (SMILES): CC(C)(C)c1ccc(CCCN2CCOCC2)cc1
InChIKey: LTUIMMPGVLVHQI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of (+)-[3H]-pentazocine from recombinant human sigma 1 receptor expressed in baculovirus infected Sf9 insect cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 261.41, ALogP 3.25, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Cc1cccc2nc(Cn3cnc4c(N)ncnc43)n(-c3ccccc3)c(=O)c12
InChIKey: KADZMZDAUYWFBW-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant full length N-terminal His6-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PI:PS as substrate after 60 mins by ADP-Glo assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 383.42, ALogP 2.46, HBA 8, HBD 1, PSA 104.51, QED 0.51
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCOc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1
InChIKey: VDWOUKZYSFDIKR-JSAVKQRWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 496.6, ALogP 4.21, HBA 8, HBD 0, PSA 105.2, QED 0.28
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCN1CCCCC1
InChIKey: CHSLTQQPJISLFJ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 459.66, ALogP 4.22, HBA 6, HBD 2, PSA 63.58, QED 0.36
Compound (SMILES): CCN(Cc1ccccn1)C(=O)COc1ccc(C)cc1
InChIKey: JDLRVZSEULCHQW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 15955 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.36, ALogP 2.82, HBA 3, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): NS(=O)(=O)Oc1ccc2cc(-c3ccc(F)c(F)c3)c(=O)oc2c1
InChIKey: DOIJURNENMDCBX-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placenta steroid sulfatase using p-nitrophenyl sulfate as substrate after 15 mins
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 353.3, ALogP 2.32, HBA 5, HBD 1, PSA 99.6, QED 0.73
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: HZFHZWFQGUHLAF-DLCGLZIPSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 2144.64
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCc1ccccc1
InChIKey: VQUGRLMYQSQZJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.34, ALogP 2.07, HBA 3, HBD 0, PSA 54.45, QED 0.87
Compound (SMILES): CC(C)c1ccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)cc1
InChIKey: UNVYMFHLCWUHKU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC1 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 143.25 nM (pChEMBL 6.840000152587891)
Descriptors: MW 455.58, ALogP 5.34, HBA 7, HBD 4, PSA 116.24, QED 0.18
Compound (SMILES): N#Cc1ncc(F)c(N(Cc2ccccc2)Cc2ccc3c(c2)OCO3)n1
InChIKey: DILUFECZKBDSKZ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki > 5100 nM (pChEMBL 5.291999816894531)
Descriptors: MW 362.36, ALogP 3.42, HBA 6, HBD 0, PSA 71.27, QED 0.69
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: VWVJGQUMBHIISP-SQEWALACSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 590.04, ALogP 4.66, HBA 9, HBD 4, PSA 168.81, QED 0.24
Compound (SMILES): c1ccc(C2=NC3=C(CN2)COCC3)cc1
InChIKey: QWIUSPCOIFKTPW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of tankyrase-2 (unknown origin)
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 214.27, ALogP 1.71, HBA 3, HBD 1, PSA 33.62, QED 0.77
Compound (SMILES): CCCn1c(OC2CCCC2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: SVIXZCUMQSKZPM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 330.43, ALogP 3.51, HBA 5, HBD 1, PSA 72.8, QED 0.91
Compound (SMILES): Nc1ncnc2c1c(Sc1cccc(Cl)c1)nn2CC1CCNCC1
InChIKey: ICPXGEKHEKFQJV-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 374.9, ALogP 3.21, HBA 7, HBD 2, PSA 81.65, QED 0.73
Compound (SMILES): C1CCc2nc(SSc3nc4c(s3)CCCCC4)sc2CC1
InChIKey: NXLFLCFGMLFSHH-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 368.62, ALogP 5.94, HBA 6, HBD 0, PSA 25.78, QED 0.49
Compound (SMILES): O=C(O)CCNC(=O)[C@H]1CC[C@@H](NC(=O)c2cc(Br)c(Br)[nH]2)CC1
InChIKey: WTPYNPGLNUVEAV-DTORHVGOSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase B using relaxed pNO1 DNA as substrate incubated for 30 mins and measured by sybrGOLD staining based fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 465.14, ALogP 2.42, HBA 3, HBD 4, PSA 111.29, QED 0.52
Compound (SMILES): CC1=C(CO)Oc2cccc3c2c1cn3S(=O)(=O)c1cccc2ccccc12
InChIKey: ABLVOYQHUWOYMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.45, ALogP 4.15, HBA 5, HBD 1, PSA 68.53, QED 0.57
Compound (SMILES): CC(C)CCNC(=O)c1cccc(NC(=O)N2Cc3ccccc3C2)c1
InChIKey: FPYOYWNBVSZFRP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoindoline urea-based Oregon green (488) probe incubated for 3 hrs by TR-FRET assay
Measurement: Ki > 8900 nM (pChEMBL 5.051000118255615)
Descriptors: MW 351.45, ALogP 4.01, HBA 2, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): C[C@H](CCC(=O)NC1CC(NC(=O)OCc2cc(Cl)cc(Cl)c2)C1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QCYNRYCSSQTYDI-XXMROLFHSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA based fluorescence assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 663.73, ALogP 7.27, HBA 5, HBD 4, PSA 107.89, QED 0.23
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ccccn4)C3)c(N)c2c1C
InChIKey: GROYXXZGAZWGRU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 354.44, ALogP 1.9, HBA 7, HBD 2, PSA 97.03, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2Cl
InChIKey: UFJJQNQMSPBYPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.94, ALogP 4.33, HBA 6, HBD 0, PSA 64.16, QED 0.56
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(SCc3cccnc3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: XRGCGXRVQRVBHV-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 517.59, ALogP 4.72, HBA 8, HBD 3, PSA 139.45, QED 0.17
Compound (SMILES): CC1(c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CCN1c1ccc(C(F)(F)F)cc1
InChIKey: PHXPBLPKQUELRL-YIXHJXPBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 453.46, ALogP 5.84, HBA 3, HBD 2, PSA 60.77, QED 0.49
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccc(-c3ccccc3)cc2)c1)C(=O)O
InChIKey: WOCCUVWHKQMVTQ-HKBQPEDESA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 649.63, ALogP 6.14, HBA 9, HBD 3, PSA 163.84, QED 0.06
Compound (SMILES): C=CC(=O)N1CCC[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: BYVMQYSLOHLBEZ-LLVKDONJSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human His-tagged TYK2 expressed in baculovirus infected sf21 cells using 5FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by microfluidic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 1.57, HBA 4, HBD 1, PSA 65.12, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](SCCc1ccccc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: GJIYLOISFIKHHJ-XPNQOTQBSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 2741.6 nM (pChEMBL 5.559999942779541)
Descriptors: MW 1203.43
Compound (SMILES): COCCN1CCn2cc(-c3nc(Nc4ccnn4C)ncc3C)cc2C1=O
InChIKey: VTPAVRWGFLUIFO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 1.83, HBA 8, HBD 1, PSA 90.1, QED 0.7
Compound (SMILES): Nc1ncnn2c(-c3cccc(N4CCN(C5COC5)CC4)c3)cc(-c3ccnn3C3CCOCC3)c12
InChIKey: SLMGLWWBAMYYNZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 500.61, ALogP 2.71, HBA 10, HBD 1, PSA 98.97, QED 0.45
Compound (SMILES): COc1cccc2c(-c3ccnc(N)n3)c[nH]c12
InChIKey: PPXXYXMSXHLWHA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full-length recombinant human His-tagged GSK3B recombinant in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 15840 nM (pChEMBL 4.800000190734863)
Descriptors: MW 240.27, ALogP 2.22, HBA 4, HBD 2, PSA 76.82, QED 0.72
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H]1CCC[C@@H]1N)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C
InChIKey: VIRKZGGZCXQZGM-YVOHSXFYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTH1 receptor expressed in human GP2.3 cells assessed as induction of cAMP after 12 to 20 mins by luciferase reporter gene assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 4296.12
Compound (SMILES): CCCCN1CCCN(Cc2ccccc2)[C@@H](C)C1
InChIKey: GUTQUDZTMHWKRE-INIZCTEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 260.43, ALogP 3.38, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CN(C)CCCNC(=O)c1ccc2nnc3c(c2c1)C(=O)c1ccccc1-3
InChIKey: YQGXMAVVQJXVAC-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha-mediated kinetoplast DNA decatenation after 60 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 360.42, ALogP 2.52, HBA 5, HBD 1, PSA 75.19, QED 0.55
Compound (SMILES): NCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
InChIKey: LKCGCOWKCBGIJU-OSUNSFLBSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Competitive inhibition of Bovine liver beta-galactosidase using 4-nitrophenyl beta-D-galactopyranoside as substrate pre-incubated for up to 5 mins before substrate addition
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 262.35, ALogP -1.83, HBA 6, HBD 6, PSA 118.97, QED 0.29
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CC(=O)NC5=O)c(F)cc4o3)NC(=O)NC1=O)C2
InChIKey: ZIOJCUCJWWMPNR-QHCPKHFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of catalytic domain TACE (unknown origin) by FRET assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 526.41, ALogP 0.86, HBA 8, HBD 3, PSA 163.18, QED 0.41
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CC[C@@H]2[C@@H](CCc3nnc(-c4cnccn4)n32)C1)Cc1cc(F)c(F)cc1F
InChIKey: XBQCUPQUZRFCAQ-RFXIGBPJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 expressed in HEK293 cells using H-Gly-Pro-AMC as substrate measured over 15 mins by fluorescence analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 471.49, ALogP 2.45, HBA 7, HBD 1, PSA 102.82, QED 0.57
Compound (SMILES): Cc1nnc(SCc2cc(=O)c(O)co2)n1NCc1cccc(O)c1
InChIKey: ZLVBCKJHHIPMSB-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.4, ALogP 1.99, HBA 9, HBD 3, PSA 113.41, QED 0.57
Compound (SMILES): Cc1nn2c(nc(O)c3cccnc32)c1C#N
InChIKey: FIRSAIIBSBCBTF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.21, ALogP 1.16, HBA 6, HBD 1, PSA 87.1, QED 0.62
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(NC(=O)c2cnccn2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: OUTJHOJKUPPADZ-VMPREFPWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome pretreated for 15 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substrate addition by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 728.85, ALogP 2.46, HBA 9, HBD 5, PSA 192.98, QED 0.17
Compound (SMILES): CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](O)C[C@H]1[C@@H]2C(=O)OC
InChIKey: GZTGPKOSHVZHKN-JFMPXYMASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in mouse L5178Y cells assessed as reduction in cell growth after 24 hrs by MTT assay
Measurement: IC50 = 83860 nM (pChEMBL 4.079999923706055)
Descriptors: MW 356.47, ALogP 2.89, HBA 4, HBD 2, PSA 65.56, QED 0.81
Compound (SMILES): CC(=O)NC(C)CCc1cnc(-c2ccc(Oc3cccc(OCC4CC4)c3)cc2)o1
InChIKey: FAZFLUNBBZNSLJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 420.51, ALogP 5.38, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): COc1cnc2c(c1)C(=O)c1c-2n(CCCN2CCNCC2)c(=O)c2cc(Cl)ccc12
InChIKey: AXKNBHWUHFNTIR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.92, ALogP 2.57, HBA 7, HBD 1, PSA 76.46, QED 0.52
Compound (SMILES): COc1cccc(OC)c1CNC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: FCBMSLMKEGUPHE-FPOVZHCZSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 522.57, ALogP 4.27, HBA 7, HBD 2, PSA 87.28, QED 0.43
Compound (SMILES): COc1ccc(CCNc2nccc(-c3c[nH]c4ncccc34)n2)cc1OC
InChIKey: QBZJXRZGTAPTRK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 375.43, ALogP 3.69, HBA 6, HBD 2, PSA 84.95, QED 0.51
Compound (SMILES): Cc1ccccc1CNC(=O)n1c(N)nc2ccccc21
InChIKey: UOLYBTCCKNBIKO-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in HEK293 cells using fluorogenic substrate Rbm-14-12 preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorogenic assay
Measurement: IC50 = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 280.33, ALogP 2.68, HBA 4, HBD 2, PSA 72.94, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CN(Cc3ccccc3)C1)C2
InChIKey: DLJSHNAEXBWGDQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 351.45, ALogP 3.58, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc5cc(Cl)ccc5s4)C[C@@H]3C2)c1
InChIKey: FTHYBOBONAKUHY-IYBDPMFKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 464.98, ALogP 4.05, HBA 7, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@]3(C)CN(c4nc5cc(Cl)ccc5o4)C[C@@]3(C)C2)c1
InChIKey: NVRQWYCSZKIPQC-PLQXJYEYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 1895 nM (pChEMBL 5.71999979019165)
Descriptors: MW 476.97, ALogP 4.36, HBA 7, HBD 0, PSA 80.29, QED 0.44
Compound (SMILES): CC(=O)SCC(CCCCc1ccccc1)P(=O)(O)O
InChIKey: BAPUELVGVSGCDR-UHFFFAOYSA-N
Target: GIM-1 protein (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q704V1
Assay: Inhibition of Pseudomonas aeruginosa 6His-tagged GIM-1 (Q19 to D250 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.36, ALogP 3.23, HBA 3, HBD 2, PSA 74.6, QED 0.57
Compound (SMILES): COc1cccc(C(=O)c2c(-c3ccccc3)[nH]c3ccccc3c2=O)c1
InChIKey: UFFCGCBNLVMSAO-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse FLAG-tagged Smo D477G mutant expressed in mouse Shh Light2 cells assessed as inhibition of SAG-induced Hh signaling pathway after 48 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 355.39, ALogP 4.43, HBA 3, HBD 1, PSA 59.16, QED 0.55