lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1cc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc2n(C)c1=O
InChIKey: CTQQHQOKIYCGHI-UHFFFAOYSA-N
Target: Bromodomain and PHD finger-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULD4
Assay: Inhibition of human BRPF3 (588 to 701 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.46, ALogP 3.33, HBA 5, HBD 1, PSA 91.96, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncnc(-c3cn(C)c4ccccc34)c2OC)c(OC)cc1N(C)CCN(C)C
InChIKey: KMDNWAUDOVJOOM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR T790M/L858R double mutant (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 212.5 nM (pChEMBL 6.670000076293945)
Descriptors: MW 529.65, ALogP 4.52, HBA 9, HBD 2, PSA 96.78, QED 0.27
Compound (SMILES): COc1ccc(F)c(-c2ccc3c(NC(=O)c4ccc(N5CCCN(C)CC5)cc4)n[nH]c3c2)c1F
InChIKey: DXIOQMYZLOTSFT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA based spectrophotometric analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 491.54, ALogP 4.91, HBA 5, HBD 2, PSA 73.49, QED 0.42
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCCCCC(=O)Nc2cc(-c3ccccc3)ccc2N)cc1
InChIKey: MQDHFQDXUAWWEF-UMSFTDKQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 617.75, ALogP 6.08, HBA 5, HBD 5, PSA 138.34, QED 0.08
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC[C@]314
InChIKey: QKFYJOHKJHACBC-ILYRNNJESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 621.67, ALogP 3.28, HBA 9, HBD 1, PSA 152.66, QED 0.24
Compound (SMILES): CN(C)[C@H]1CN(Cc2c(F)cccc2Br)C[C@@H]1C1CCCCC1
InChIKey: ALRPOEGWCSXABV-BEFAXECRSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 383.35, ALogP 4.53, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NCCN4CCN(C)CC4)nc32)cc1
InChIKey: QKMKYYPXMLXAQK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 632.16, ALogP 4.16, HBA 10, HBD 2, PSA 113.85, QED 0.22
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OCCn1nccc1C)CC(=O)N2
InChIKey: QVVJXNKRJAXPAL-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 1622 nM (pChEMBL 5.789999961853027)
Descriptors: MW 393.41, ALogP 1.45, HBA 9, HBD 2, PSA 128.43, QED 0.52
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: MNRKLXQFUWBDKX-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite green assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 505.52, ALogP 2.94, HBA 6, HBD 1, PSA 95.5, QED 0.55
Compound (SMILES): COc1cccc(NC(=O)c2cc(-c3ccc(/C=C4\C(=O)N(c5cccc(C(=O)O)c5)N=C4C)o3)ccc2Cl)c1
InChIKey: WGVKQMSBFJFXON-JLPGSUDCSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 555.97, ALogP 6.37, HBA 6, HBD 2, PSA 121.44, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(OC(=O)c2c(-c3ccccc3)sc3c2CCCC3)cc1
InChIKey: ZBQFFZVOKTYLJC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by ADHP probe-based fluorescence assay
Measurement: IC50 = 36950 nM (pChEMBL 4.429999828338623)
Descriptors: MW 413.52, ALogP 4.16, HBA 5, HBD 1, PSA 86.46, QED 0.51
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCC(NC1CCC(C)C1)C3.Cl
InChIKey: QFDLZLMUMRQZLN-UHFFFAOYSA-N
Target: Retinoblastoma-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: P06400
Assay: Inhibition of retinoblastoma protein phosphorylation in human MDA-MB-231 cells after 16 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 282.43, ALogP 4.11, HBA 1, HBD 2, PSA 27.82, QED 0.85
Compound (SMILES): Cc1cc(C)c2c(c1)c(=O)c1ccccc1n2CCCN1CCN(CCO)CC1
InChIKey: UYAUJRRVENQURC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human MCF7/ADR cells assessed as potentiation of vinblastine-induced cytotoxicity by measuring vinblastine IC50 at IC10 after 7 days by SRB assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 393.53, ALogP 2.77, HBA 5, HBD 1, PSA 48.71, QED 0.65
Compound (SMILES): CCc1ccc(OCC(=O)Nc2cccc(C(=O)OC)c2)cc1
InChIKey: NHQHUFPZVRJKEV-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 313.35, ALogP 3.05, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): CCCc1cc2c(=O)[nH]c(Cc3ccc(-c4ccccc4)cc3)nc2s1
InChIKey: YCGPTWMVPFCYBZ-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 360.48, ALogP 5.19, HBA 3, HBD 1, PSA 45.75, QED 0.53
Compound (SMILES): O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cn(Cc2ccc(-c3ccccc3)cc2)c2ccccc12
InChIKey: QFFNOWYVXMLFST-XIFFEERXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl2 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 772.08, ALogP 7.53, HBA 7, HBD 2, PSA 140.41, QED 0.1
Compound (SMILES): CCN(Cc1ccco1)C(=O)COc1ccc(C)cc1
InChIKey: GWFMUNDVHUXKRI-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 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 273.33, ALogP 3.02, HBA 3, HBD 0, PSA 42.68, QED 0.81
Compound (SMILES): CCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIKey: VVAIUXGEZUTKDN-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor
Measurement: Ki >= 99 nM (pChEMBL 7.004000186920166)
Descriptors: MW 476.95, ALogP 1.13, HBA 10, HBD 4, PSA 134.42, QED 0.4
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)CSCCC3=O
InChIKey: BEJPMUSNFFUEAM-DTWYIHJYSA-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 2142.63
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3ccc(CC#N)c(-c4ccccn4)c3)o2)c1
InChIKey: ZIKVYDDNZDVYHF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using substrate after 30 mins in presence of [gamma-33P]ATP by liquid scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 474.54, ALogP 5.02, HBA 8, HBD 1, PSA 118.11, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)C[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: BPIRVFVIWLUPCM-KRWDZBQOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.42, ALogP 3.58, HBA 4, HBD 1, PSA 67.76, QED 0.86
Compound (SMILES): CCc1nn2c(nc(O)c3cccnc32)c1C#N
InChIKey: AONNUDDYIQWURE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) using biotinylated H3 derived peptide as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by AlphaLISA method
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 239.24, ALogP 1.42, HBA 6, HBD 1, PSA 87.1, QED 0.69
Compound (SMILES): CNCc1cccc(OCc2ccc3c(C)cc(N)nc3c2)c1
InChIKey: XVIFXVGFIDKFPS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/10 uM H4B by hemoglobin capture assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 307.4, ALogP 3.42, HBA 4, HBD 2, PSA 60.17, QED 0.76
Compound (SMILES): CCCCN1CCN(c2cccc(C#N)c2)CC1
InChIKey: SYYRUOMUJYFAJE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 243.35, ALogP 2.48, HBA 3, HBD 0, PSA 30.27, QED 0.81
Compound (SMILES): CCC(NC(=O)c1cnn2c(C)cc(C)nc12)c1ccc(OC)cc1
InChIKey: TZBBHWWWYFDCNU-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition after 60 mins by scintillation proximity assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 338.41, ALogP 3.24, HBA 5, HBD 1, PSA 68.52, QED 0.78
Compound (SMILES): Cn1c(CNc2cccc(C(=O)NCc3ccccc3)c2)nnc1-c1ccncc1
InChIKey: ACHYMSFHZAUMEM-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 398.47, ALogP 3.42, HBA 6, HBD 2, PSA 84.73, QED 0.5
Compound (SMILES): O=C(NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1cccc(-c2cccs2)c1
InChIKey: YABCZTCFQUWVEM-CPLTYXLBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 552.66, ALogP 2.57, HBA 11, HBD 5, PSA 154.65, QED 0.17
Compound (SMILES): COc1ccc2nc(CCc3ccccc3)c(=O)n(CC(=O)O)c2c1
InChIKey: UUTDJSZTHYJHQX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as decrease in NADPH oxidation preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometer
Measurement: IC50 = 1296 nM (pChEMBL 5.889999866485596)
Descriptors: MW 338.36, ALogP 2.27, HBA 5, HBD 1, PSA 81.42, QED 0.75
Compound (SMILES): C[C@@]1(c2cc(CNCC(F)(F)F)c(F)cc2F)CCSC(N)=N1
InChIKey: OAANHBKIQRWYQJ-ZDUSSCGKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by cell free assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.36, ALogP 3.28, HBA 4, HBD 2, PSA 50.41, QED 0.82
Compound (SMILES): COC(=O)[C@@H]1CC(=O)C(O)=C2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: LRXVBPQEYMEGJW-QYPUPQSQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.42, ALogP 3.26, HBA 7, HBD 1, PSA 103.04, QED 0.78
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(F)c(C#Cc4cncc5ccccc45)c3)cc2C(F)(F)F)CC1
InChIKey: IWAIRGHIYWNQTE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) using poly (Glu, Tyr) 4:1 after 60 mins by ELISA method
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 546.57, ALogP 5.79, HBA 4, HBD 1, PSA 48.47, QED 0.26
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C)cc1)C(C(=O)OCc1ccccc1)=C(C)N2
InChIKey: RVYKPIDWJIKYLX-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to N-terminal hexa histidine-tagged human BRDT BD1 extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant incubated for 1 hrs by fluorescence polarization assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 431.49, ALogP 3.44, HBA 6, HBD 2, PSA 93.19, QED 0.6
Compound (SMILES): O=C(O)C(O)(O)C(F)c1ccccc1
InChIKey: PFBCEKZKHFMKDL-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Inhibition of pig liver HPPD using HPP as substrate after 15 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 200.16, ALogP 0.46, HBA 3, HBD 3, PSA 77.76, QED 0.62
Compound (SMILES): Oc1ccc(Nc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: LDNWIEUVFNOYAL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human wild type ALK using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 385.47, ALogP 4.47, HBA 6, HBD 3, PSA 75, QED 0.45
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)c(=O)n(C3CCCC3)n2)cc1Cl
InChIKey: SSBBKOUZPIUVLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in HEK293 EBNA cell membranes after 30 mins by [35S]-GTPgammaS binding assay
Measurement: IC50 = 295.5 nM (pChEMBL 6.53000020980835)
Descriptors: MW 466.03, ALogP 5.69, HBA 4, HBD 1, PSA 63.99, QED 0.63
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OCC2NCCC=C2c2ccc(F)cc2)cc1F
InChIKey: GGUYVLPDONUBRM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 482.51, ALogP 3.58, HBA 7, HBD 2, PSA 93.21, QED 0.53
Compound (SMILES): COc1ccccc1CN(C)CCN1C(=O)c2ccccc2C1=O
InChIKey: ABOGSLJHOFIYPP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 324.38, ALogP 2.42, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): N#C/C(=N\Nc1cc(Cl)cc(C(F)(F)F)c1)C(=O)c1cc(-c2ccccc2)on1
InChIKey: FOPKSQDSROZHSX-WGOQTCKBSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant human full length EPAC1 assessed as inhibition of EPAC1-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 418.76, ALogP 5.19, HBA 6, HBD 1, PSA 91.28, QED 0.35
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)c1ccc2c(c1)OCCCO2
InChIKey: YJEOUAKUDLQUFV-VCHYOVAHSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B using holo-ACP/acetyl-CoA as substrate assessed as incorporation of [3H] signal in final product preincubated with holo-ACP for 1 hr followed by acetyl-CoA addition measured after 25 mins by liquid scintillation counting method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 328.32, ALogP 2.02, HBA 6, HBD 3, PSA 100.38, QED 0.45
Compound (SMILES): CC1(C)CCC(NCC(C)(C)CCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: JSBXUFQJCIWBMY-IHLOFXLRSA-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 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 502.79, ALogP 6.45, HBA 4, HBD 2, PSA 40.19, QED 0.41
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ccc(S(=O)(=O)C(F)(F)F)cc4)C3)c(N)c2c1C
InChIKey: BYWYVYLMHOEEBG-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 = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 485.51, ALogP 2.8, HBA 8, HBD 2, PSA 118.28, QED 0.58
Compound (SMILES): CC(C)(C)CN(Cc1ccc(/C=C/CN2CCC(N3CCCCC3)CC2)cc1)c1ccnc(C#N)n1
InChIKey: PBNCMMUOTWZQFN-BQYQJAHWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 486.71, ALogP 5.36, HBA 6, HBD 0, PSA 59.29, QED 0.5
Compound (SMILES): CN(C)CCCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccc(F)cc2)N1c1ccc(C2CCCCC2)cc1
InChIKey: GDGSKOUHHNEEIO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometry based Ellman method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 597.82, ALogP 7.79, HBA 5, HBD 1, PSA 51.18, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cc(Cl)cc(Cl)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: BPOCRPUQBGZHJD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.22, ALogP 6.55, HBA 7, HBD 2, PSA 94.6, QED 0.3
Compound (SMILES): CN(C)C(=O)c1cn(Cc2ccc(/C=C/C(=O)NO)cc2)c2ccccc12
InChIKey: MVLWIZHSAGUWJK-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG-His-tagged HDAC1 expressed in Sf21 cells using RHKK(Ac) as substrate after 60 mins by fluorimetric method
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 363.42, ALogP 2.91, HBA 4, HBD 2, PSA 74.57, QED 0.42
Compound (SMILES): COc1ccc(Br)c2c1B(O)O[C@@H]2CN.Cl
InChIKey: JYZKWKWTMMNSLH-OGFXRTJISA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 271.91
Compound (SMILES): CCCCCc1c(Br)c(=O)c2cc([N+](=O)[O-])ccc2n1Cc1ccc(OC)cc1
InChIKey: ZUJLXCWZRRNOEJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 459.34, ALogP 5.46, HBA 5, HBD 0, PSA 74.37, QED 0.25
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: SXSUHWZPZOJQGS-LVXPXGLXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 976.19, ALogP 1.09, HBA 9, HBD 9, PSA 277.12, QED 0.07
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3cccc([N+](=O)[O-])c3)ccc2S1
InChIKey: HQRCRSUNHDSZOA-LLVKDONJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine spleen TACE using Mca-Pro-LeuAla-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Agr-NH2 as substrate by fluorescence assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 390.42, ALogP 3.02, HBA 8, HBD 3, PSA 116.97, QED 0.31
Compound (SMILES): O=C(Nc1cccnn1)c1cc(Br)ccc1OCc1ccccc1
InChIKey: QIMKYQWHJJFABT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.23, ALogP 4.07, HBA 4, HBD 1, PSA 64.11, QED 0.72
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5cc(Br)cc(C(F)(F)F)c5)CC4)cc3)c12
InChIKey: NEJHRDWZMTYHKT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 558.36, ALogP 5.95, HBA 4, HBD 4, PSA 112.9, QED 0.23
Compound (SMILES): C#CCN1C[C@H](C=C)[C@H]2CCC[C@@H](C1=O)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: BAKIQFNXAZVORU-VHSSKADRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3,10-dihydroanthracen-9-yl)benzoate from human FKBP12 after 30 mins by fluorescence polarization assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 427.35, ALogP 3.18, HBA 3, HBD 0, PSA 57.69, QED 0.55
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccnnc2)C3=O)ccc2c1COC2=O
InChIKey: IOZVPGANFCJIPQ-FQEVSTJZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 422.49, ALogP 2.01, HBA 7, HBD 1, PSA 95.86, QED 0.75
Compound (SMILES): CN(CC(N)=O)Cc1cccc(-c2ccc(N3CCOCC3)cc2)n1.Cl.Cl
InChIKey: YLVYLFINMUBIJU-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using 14C-benzylamine as substrate preincubated for 20 mins followed by substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.43, ALogP 1.5, HBA 5, HBD 1, PSA 71.69, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: QAUZVAOGKLECFY-GSXXRBPTSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 3 mins followed by substrate addition measured every 15 secs for 7 mins by spectrophotometry
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 475.45, ALogP 3.75, HBA 7, HBD 6, PSA 160.46, QED 0.17
Compound (SMILES): CN1CCc2ccc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)cc2C1=O
InChIKey: OQSCDKRTHAOERN-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) assessed as decrease in lysis of 51Cr-labelled human Jurkat cells by measuring 51Cr release preincubated for 30 mins followed by cell line addition measured after 4 hrs in presence of 0.1% BSA by gamma counting method
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 511.58, ALogP 5.18, HBA 5, HBD 1, PSA 79.37, QED 0.4
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc[nH]2)cc(OC)c1
InChIKey: JRNKIQJLCLVLOY-AATRIKPKSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.29, ALogP 2.93, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): OCc1ccc(-c2cc(-c3ccc4c(c3)OCO4)no2)cc1
InChIKey: JMKALJXPJBRIAP-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli BL21(DE3) using T(S)2 as substrate incubated for 30 mins in presence of NADPH measured for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.29, ALogP 3.23, HBA 5, HBD 1, PSA 64.72, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: SPVXUHWQTUSPIV-UGEPRTESSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1006.22
Compound (SMILES): CN(C)Cc1ccc(-c2cnc(NCc3ccno3)n3cnnc23)cc1
InChIKey: PWJIZKDLOOAPHV-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 349.4, ALogP 2.45, HBA 8, HBD 1, PSA 84.38, QED 0.57
Compound (SMILES): Cc1cnc(CNc2nc(N)nc3ccn(Cc4ccccn4)c23)s1
InChIKey: MVEPOHGJXQNVFV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 351.44, ALogP 2.83, HBA 8, HBD 2, PSA 94.54, QED 0.57
Compound (SMILES): CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C4(C)CC4)[nH]n3)c2)ncn1
InChIKey: IYZHAODMWGNNJB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse Ba/F3 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 417.47, ALogP 3.8, HBA 7, HBD 3, PSA 109.75, QED 0.44
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCNc1ncc(F)cn1
InChIKey: MCVQEUCFONUSDK-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 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 473.58, ALogP 3.39, HBA 8, HBD 3, PSA 98.15, QED 0.27
Compound (SMILES): Cn1c2ccc(C#C[Si](C)(C)C)cc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: LLVORZMBIPLKFP-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.78
Compound (SMILES): C[C@@H](O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CCN(CCO)CC4)cc3)ccc21)C(=O)NO
InChIKey: OOTGSKWICQBRFF-PHXCCWLDSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 492.62, ALogP 1.03, HBA 7, HBD 5, PSA 108.3, QED 0.21
Compound (SMILES): Cn1ccnc1CN1CCC(COc2cccc3nc(N)nc(N)c23)CC1
InChIKey: UNJNHNJFBVMSKW-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 367.46, ALogP 1.82, HBA 8, HBD 2, PSA 108.11, QED 0.71
Compound (SMILES): Cc1ccc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)cc1
InChIKey: BDOPEDDOCMUQNE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.33, ALogP 3.51, HBA 4, HBD 1, PSA 67.6, QED 0.63
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)Nc3ccc(C(=O)O)cn3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: MRZXDXCOGHOUHD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 620.54, ALogP 7.47, HBA 6, HBD 3, PSA 122.13, QED 0.15
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)c(C(=O)Nc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)c2)cc1
InChIKey: FDMXZUFKMARWMF-OGGGYYITSA-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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 837.89, ALogP 9.58, HBA 10, HBD 1, PSA 143.53, QED 0.08
Compound (SMILES): c1ccc(CN(CCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)Cc2ccccn2)nc1
InChIKey: FODFMARAGBOYGZ-NOCHOARKSA-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 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 546.76, ALogP 5.75, HBA 6, HBD 1, PSA 57.18, QED 0.23
Compound (SMILES): Cc1cc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(NC(C)CCc3ccccc3)c2F)c(C(=O)O)cc1N(C)C
InChIKey: ITFAWZACDYNACA-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 589.64, ALogP 6.73, HBA 7, HBD 4, PSA 133.79, QED 0.11
Compound (SMILES): Nc1ncnc(Nc2cc(Cl)c3n(c2=O)C2(CCCCC2)NC3=O)c1Cl
InChIKey: GBZIOQYCTAFXKL-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length N-terminal GST-tagged recombinant human MNK2 expressed in baculovirus expression system using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 395.25, ALogP 2.63, HBA 7, HBD 3, PSA 114.93, QED 0.72
Compound (SMILES): COC(=O)CNC(=O)c1cnc2c(SSc3cccc4cc(C(=O)NCC(=O)OC)cnc34)cccc2c1
InChIKey: KWDAVAFOLMHSLD-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 550.62, ALogP 3.39, HBA 10, HBD 2, PSA 136.58, QED 0.24
Compound (SMILES): Cc1cccc(N2CCOCC2)c1NC(=O)COc1cccc2cccnc12
InChIKey: OAOGZLMFCFRDRM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of slow inactivated human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks electrophysiology method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 377.44, ALogP 3.4, HBA 5, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC2CC3(COC3)C2)cc1F
InChIKey: WJAUGBYKEAKDEA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 403.89, ALogP 3.33, HBA 6, HBD 2, PSA 80.32, QED 0.8
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3c(F)cccc3F)nc12
InChIKey: BOQWFKMQRKXDTI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.51, ALogP 4.22, HBA 7, HBD 1, PSA 72.92, QED 0.59
Compound (SMILES): Cc1[nH]c(-c2ccccc2Nc2ccccc2)cc1C(N)=O
InChIKey: UBFGQVREMCMKPU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 291.35, ALogP 3.83, HBA 2, HBD 3, PSA 70.91, QED 0.68
Compound (SMILES): COC(=O)Nc1ccc2c(c1)CCCCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: LFMFTLSGZCPRTD-WXQAMHPUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 575.07, ALogP 5.65, HBA 8, HBD 3, PSA 139.71, QED 0.26
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)Cc2ccc(O)cc21
InChIKey: UVJYAYBAWLTYQK-KPKJPENVSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 = 32670 nM (pChEMBL 4.489999771118164)
Descriptors: MW 254.26, ALogP 3.35, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIKey: OBBOHGGJBDMFNU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 391.69, ALogP 6.96, HBA 1, HBD 2, PSA 41.13, QED 0.5
Compound (SMILES): CCN(Cc1nccs1)C(=O)COc1ccc(C)cc1
InChIKey: RHMPXSGEYPEQKB-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 = 3062 nM (pChEMBL 5.510000228881836)
Descriptors: MW 290.39, ALogP 2.88, HBA 4, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CCCCC2C(F)(F)F)cc1
InChIKey: KYZQXHZOEMCUEZ-NMXAJACMSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 541.52, ALogP 5.7, HBA 3, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): Cc1cnc(-c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)c(C4CCC(=O)N4C)cc3[nH]2)s1
InChIKey: FSFGCNSEUFOTBJ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 10 mM glucose by G6PDH coupled spectrophotometric assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 482.59, ALogP 4.48, HBA 7, HBD 1, PSA 105.25, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)[C@H]4CC[C@H](C(C)C)CC4)ccc2C)C3)ccc1C
InChIKey: BMTSNXMAAOHQMW-RQNOJGIXSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.75, ALogP 6.94, HBA 6, HBD 3, PSA 119.56, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)N1CCC(NC(=O)c2cnccn2)CC1)C(=O)NCc1ccccc1Cl
InChIKey: CZPCIGYOQRVEKZ-UIOOFZCWSA-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 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 671.24, ALogP 2.8, HBA 7, HBD 5, PSA 174.52, QED 0.22
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3cc(-c4ccc(C(F)(F)F)cn4)[nH]c3cc2C2CCC(=O)N2C)cc1
InChIKey: NJMQGAPDEDUCFJ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 10 mM glucose by G6PDH coupled spectrophotometric assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 543.57, ALogP 6.13, HBA 5, HBD 1, PSA 92.36, QED 0.32
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2cccc(O)c2)CC2CCCC2)c1
InChIKey: YWMWRDBVOUGRLJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 339.48, ALogP 4.38, HBA 3, HBD 2, PSA 43.7, QED 0.75
Compound (SMILES): CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(F)c(F)c2)CC1
InChIKey: KFGVTSJDQVXIPB-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 415.53, ALogP 5.65, HBA 2, HBD 1, PSA 35.58, QED 0.63
Compound (SMILES): CCOC(=O)[C@@H]1C[C@@H]1Cc1cc(OC)c(OC)c(Br)c1Br
InChIKey: ZCLLRMAUZWJJOZ-WCBMZHEXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 422.11, ALogP 3.97, HBA 4, HBD 0, PSA 44.76, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)N[C@H]1CCC[C@H]1CNc1cc(Cl)ccc1C(=O)O
InChIKey: KOHMGERIGIVBEC-FZMZJTMJSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in HEK293 microsomes assessed as reduction in PGE2 production using PGH2 as substrate after 2.5 mins by LC-MS analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 352.86, ALogP 3.78, HBA 3, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: CRZVLUCELMROJU-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 490.61, ALogP 6.14, HBA 3, HBD 0, PSA 32.78, QED 0.47
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(C(C)N3CCCC3)[nH]c(=O)c2s1
InChIKey: MWPKVVFLQRKJCI-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 329.43, ALogP 2.84, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): C[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccc(Cl)cn1.NC(CO)(CO)CO
InChIKey: VVDGMQQCPKOQKT-SBSPUUFOSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 397.21, ALogP 3.91, HBA 6, HBD 1, PSA 94.56, QED 0.68
Compound (SMILES): Brc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1
InChIKey: WZIATVOHVFLSKN-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 358.22, ALogP 3.68, HBA 6, HBD 0, PSA 55.97, QED 0.55
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1ncco1
InChIKey: WYQSOSKRGKZWFS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 337.4, ALogP 3.67, HBA 5, HBD 1, PSA 60.06, QED 0.6