lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)NCc1cccc(Nc2nc3ccccc3n3cnnc23)c1
InChIKey: TWDQMQPZYQHZNP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1-BD2 (unknown origin) using tetraacetylated histone peptide as substrate after 2 hrs by alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.45, ALogP 4.05, HBA 7, HBD 2, PSA 93.44, QED 0.55
Compound (SMILES): CCN(Cc1cccs1)C(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: UCZGPUPVTDJLHC-SOFGYWHQSA-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 315.39, ALogP 3.54, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCCNC1CCCCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: AEOPBRLVLXDVLL-IZLXSDGUSA-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 = 75.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 446.68, ALogP 5.18, HBA 4, HBD 2, PSA 40.19, QED 0.52
Compound (SMILES): Cc1cccc(C)c1Oc1ccc(N2C[C@@H](C(F)(F)F)C[C@H]2CC(=O)O)cc1
InChIKey: DEBPGKZMTCFBAK-RDJZCZTQSA-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 393.41, ALogP 5.33, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): CCCCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)C(Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: DQNHCMZBSBGSHL-WHWPOIBTSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate after 30 mins
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1598.92
Compound (SMILES): N#Cc1ccc(N(CC(=O)N2CCC(N)CC2)Cc2ccc(C#N)c(F)c2)cc1
InChIKey: ILGMRGFVLJWRGJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 391.45, ALogP 2.53, HBA 5, HBD 1, PSA 97.15, QED 0.84
Compound (SMILES): CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C4(C)CC4)on3)c2)ncn1
InChIKey: AQICPDDTSXPRAQ-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 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 418.46, ALogP 4.06, HBA 8, HBD 2, PSA 107.1, QED 0.49
Compound (SMILES): Nc1nccn2c([C@H]3C[C@@H]4[C@H](C3)[C@H]4C(=O)O)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIKey: PFRYIVNBCKSYRD-SXMBBGKPSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 522.49, ALogP 4.47, HBA 7, HBD 3, PSA 135.5, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccc(N3CCOCC3=O)cc1)CN2C(=O)CCc1ccc(Cl)cc1
InChIKey: UTSKHBKTOORMFH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using substrate S-2765 preincubated for 30 mins followed by substrate addition measured after 20 mins by micro plate reader method
Measurement: IC50 = 2212 nM (pChEMBL 5.659999847412109)
Descriptors: MW 519.99, ALogP 4.3, HBA 5, HBD 0, PSA 79.39, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NCZUNXHRYUFEDB-GIKPZKJHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1008.19
Compound (SMILES): COc1cccc(/C=C/CN(C)Cc2ccc3c(c2)CCO3)c1.Cl
InChIKey: DIWZDRSLFACQOR-CVDVRWGVSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 309.41, ALogP 3.78, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): Nc1nccn2c1c(-c1ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc1)nc2[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: YZLMBXMJXHFDPM-JCNLHEQBSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 524.5, ALogP 5, HBA 7, HBD 3, PSA 135.5, QED 0.33
Compound (SMILES): O=C1NC(=S)n2c1cc1ccc(Oc3ccc(F)cc3)cc1c2=O
InChIKey: BFUHGXWBGZDJNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 340.34, ALogP 2.81, HBA 5, HBD 1, PSA 60.33, QED 0.73
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nn(C)c(=O)c2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: HIEJKXMLHXPHRC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current by ionworks quattro electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.96, ALogP 4.86, HBA 8, HBD 1, PSA 116.32, QED 0.33
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIKey: FSGMWEDHXAJYNT-BHGWPJFGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue indicator based assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 504.42, ALogP 6.09, HBA 8, HBD 2, PSA 92.41, QED 0.17
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccc(C(C)C)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: PLCVQFDHZUZAMO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 522.07, ALogP 5.39, HBA 3, HBD 1, PSA 100.48, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCCCC2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: PWBUWXSVLHPZBS-DPPJFQNRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1006.22
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: JLDCFMMLFCEFCP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 465.98, ALogP 5.95, HBA 4, HBD 0, PSA 48, QED 0.43
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CCCCCC(=O)NO)CC(=O)NC2CCCCC2)c1
InChIKey: FMAYUVHWYXXHME-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC6 expressed in baculovirus infected Sf9 insect cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 417.55, ALogP 3.26, HBA 4, HBD 3, PSA 98.74, QED 0.31
Compound (SMILES): CN1C(=O)/C(=N\CCc2ccc(S(N)(=O)=O)cc2)c2cc(Cl)ccc21
InChIKey: HIAWQXGXORBVKB-SILNSSARSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 377.85, ALogP 2, HBA 4, HBD 1, PSA 92.83, QED 0.88
Compound (SMILES): CCOc1ccc(Nc2nc3cc(C(=O)N(CC)CC)ccc3n2CCN2CCCCC2)cc1
InChIKey: BXDKCSAOAUKDQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 463.63, ALogP 5.15, HBA 6, HBD 1, PSA 62.63, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1CC=C[C@H]2CCN(Cc3ccccc3)C(=O)[C@@H]12
InChIKey: BSPPZJZWKVYWNH-DJPFJPOOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: Ki = 1303 nM (pChEMBL 5.880000114440918)
Descriptors: MW 462.9, ALogP 5.54, HBA 2, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3[C@@H]2c2ccccc2)cc1
InChIKey: UBKCMPKCMMEDIG-NRFANRHFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 424.48, ALogP 2.53, HBA 5, HBD 3, PSA 120.93, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)OCCCCc2ccc(N(CCCl)CCCl)cc2)cc1
InChIKey: GUVJIEJANBGXEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5670 nM (pChEMBL 5.25)
Descriptors: MW 516.49, ALogP 3.91, HBA 5, HBD 2, PSA 101.73, QED 0.29
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCCCc1ccccc1
InChIKey: DIRPIGQAUTXKSB-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 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 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 326.49, ALogP 4.53, HBA 4, HBD 2, PSA 63.83, QED 0.63
Compound (SMILES): CSc1ccccc1-c1cnc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: GNJFUEMVZYQNNS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 333.42, ALogP 3.99, HBA 5, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1cccc(Cl)c1)CCCC3
InChIKey: LMSYKVRXMIQBGB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 460.96, ALogP 5.69, HBA 5, HBD 1, PSA 74.44, QED 0.51
Compound (SMILES): CCCCCCCCc1ccc(CC[C@@H](N)CCP(=O)(O)O)cc1
InChIKey: AAEVPRISMKXZKU-LJQANCHMSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]-S1P from human S1P3 receptor expressed in CHO cell membranes
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 355.46, ALogP 4.42, HBA 2, HBD 3, PSA 83.55, QED 0.36
Compound (SMILES): O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(F)cc1
InChIKey: SZFUWLHTOXSEDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 461.99, ALogP 4.81, HBA 3, HBD 2, PSA 65.2, QED 0.47
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O
InChIKey: SQXBUEPZSJJBJQ-LJAQVGFWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 in human U87MG cells assessed as reduction in MDM2 interaction with p53 after 10 mins by quantitative sandwich immune-enzymatic assay
Measurement: IC50 = 7.85 nM (pChEMBL 8.109999656677246)
Descriptors: MW 523.63, ALogP 5.3, HBA 5, HBD 3, PSA 100.55, QED 0.19
Compound (SMILES): CCCCCCCn1c(=O)c2c(nc3cc(OC)ccn32)n(Cc2ccccc2)c1=O
InChIKey: CYHFGOSETHMYKO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 420.51, ALogP 3.84, HBA 7, HBD 0, PSA 70.53, QED 0.39
Compound (SMILES): FC(F)(F)c1ccc2c(Nc3ccc(Cl)cc3)n[nH]c2c1
InChIKey: OPLSBZPFTJOKSC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of full length rat TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 311.69, ALogP 4.98, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)c2ccccc2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: ZDVZEEBBIZFFGQ-DMZJWBPISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu2 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 304.3, ALogP -0.08, HBA 4, HBD 4, PSA 129.72, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: YLONTTYHYCKRHF-FKRLEHQTSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 1182.4
Compound (SMILES): O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIKey: KISLLAVVUQSKFA-KXBFYZLASA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: FLIPR Assay: IC50s (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 were plated into 384-well plates, incubated overnight at 37C, and loaded with BD calcium indicator dye for 1 hr at 37° C. followed by 15 minutes. at room temperature. The assay buffer was Hank's Balanced Salt Solution (HBSS) containing 20 mM HEPES (pH readjusted to 7.4) along with 0.02% BSA.Following dye load and plate cool down, compounds were added to the cells using FLIPR Tetra. Plates were then incubated with compounds for 20 minutes at room temperature prior to adding agonist. Following this incubation, EC80 concentration of cinnamaldehyde (75 uM for human TRPA1 and 45 uM for rat TRPA1) was added to active the channels and block of cinnamaldehyde induced calcium influx was measured.
Measurement: IC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 527.48, ALogP 3.11, HBA 6, HBD 1, PSA 105.15, QED 0.49
Compound (SMILES): COc1cc(/C=C2\CCn3c2nc2cc(NCCCN(C)C)c(F)cc2c3=O)cc(OC)c1O
InChIKey: QQEHSTCDODGLOS-MHWRWJLKSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to NM23-H2 (unknown origin) by SPR analysis
Measurement: Kd = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 468.53, ALogP 3.57, HBA 8, HBD 2, PSA 88.85, QED 0.49
Compound (SMILES): COC1=CC(=O)C(OC)=C(CCCCCCCCO)C1=O
InChIKey: JBAUQJQLOOLFDI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC method
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 296.36, ALogP 2.29, HBA 5, HBD 1, PSA 72.83, QED 0.49
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(CC)c4)nc32)C1
InChIKey: ZKBLPJNOVMNTPS-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 616.74, ALogP 4.64, HBA 8, HBD 1, PSA 97.38, QED 0.39
Compound (SMILES): COc1ccc(Cn2c(-c3ccc(C)cc3)c(-c3cc(C)cc(C)c3)c(=O)c3cc([N+](=O)[O-])ccc32)cc1
InChIKey: GJKGNJQRZAAJGA-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 504.59, ALogP 7.23, HBA 5, HBD 0, PSA 74.37, QED 0.18
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cn4c5c(cccc35)CCC4)ncn2)c(OC)cc1N(C)CCN(C)C
InChIKey: FYFGRFZDRZIZHF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR L858R mutant 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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 525.66, ALogP 4.92, HBA 8, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): CCC(C)(C)NCC(O)c1cc(OC(=O)N(C)C)cc(OC(=O)N(C)C)c1.Cl
InChIKey: JOIFZCSCZYFMFD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.47, ALogP 2.62, HBA 6, HBD 2, PSA 91.34, QED 0.75
Compound (SMILES): N=C(N)N1CCC(CC2C3CC4CC(C3)CC2C4)CC1
InChIKey: WNXNWZNVPTVZTM-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus A/Udorn/72 amantadine-resistant M2 proton channel V27A mutant expressed in Xenopus laevis oocytes at pH 5.5 after 2 mins at -20 mV holding potential by two-electrode voltage clamp assay relative to control
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 275.44, ALogP 3.05, HBA 1, HBD 2, PSA 53.11, QED 0.6
Compound (SMILES): Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)cc1
InChIKey: QNVXTRRKWGDVAN-RQSWOZRGSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-3 expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Kd = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 467.47, ALogP 2.44, HBA 8, HBD 3, PSA 100.63, QED 0.5
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIKey: YHIGPAIFBVOPKV-DHZHZOJOSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human recombinant His-tagged FGFR3 cytoplasmic domain (399 to 806 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 5.38 nM (pChEMBL 8.270000457763672)
Descriptors: MW 640.57, ALogP 5.6, HBA 8, HBD 1, PSA 103.37, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2c(c1)CCCN2
InChIKey: LLTXIVYBCVSFHB-UHFFFAOYSA-N
Target: Pirin (SINGLE PROTEIN), Homo sapiens
UniProt: O00625
Assay: Binding affinity to recombinant human pirin by surface plasma resonance method
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 443.5, ALogP 4.63, HBA 5, HBD 3, PSA 88.69, QED 0.55
Compound (SMILES): CNCc1cc(C#N)cc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: KPIIQHAWMJLTET-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human full-length nNOS expressed in Escherichia coli BL21(DE3) 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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 318.38, ALogP 2.99, HBA 5, HBD 2, PSA 83.96, QED 0.76
Compound (SMILES): N#Cc1c(Cl)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1-c1cc[nH]n1)C1CC1
InChIKey: BOWUSYAEJXVADO-HNNXBMFYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 468.31, ALogP 3.22, HBA 9, HBD 3, PSA 151.19, QED 0.38
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)nc3)C3CC3)no2)cn1
InChIKey: FJPXGDSQJNAKFW-HSZRJFAPSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 446.52, ALogP 2.85, HBA 10, HBD 2, PSA 141.66, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc(CCNC(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)cc1)NO
InChIKey: LXCLGXFJSUMMJY-ZRDIBKRKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using acetylated peptide substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 27.26 nM (pChEMBL 7.559999942779541)
Descriptors: MW 486.5, ALogP 3.14, HBA 5, HBD 4, PSA 124.18, QED 0.17
Compound (SMILES): Cc1n[nH]c(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCOCC1
InChIKey: LNHAFDOZWRDZLA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.57, ALogP 4.16, HBA 5, HBD 1, PSA 58.97, QED 0.48
Compound (SMILES): COc1cc2oc(-c3ccc(OCC(=O)NCCCCN(C)Cc4ccccc4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: UYUKISOVYXRJSU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 13930 nM (pChEMBL 4.860000133514404)
Descriptors: MW 560.65, ALogP 4.89, HBA 8, HBD 1, PSA 99.47, QED 0.22
Compound (SMILES): CCCc1ccc(NC(=O)c2ccccc2NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: SMADMNDZGGGIER-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 3 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.45, ALogP 5.44, HBA 4, HBD 3, PSA 113.37, QED 0.35
Compound (SMILES): CC(C)=CCC/C(C)=C\CCCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: CCBVEPMIHPMOLM-PLRJFHNKSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using FPP as substrate pretreated for 10 mins followed by substrate addition after 30 mins in presence of [14C]-IPP by liquid scintillation counting analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 421.37, ALogP 2.98, HBA 5, HBD 4, PSA 145.77, QED 0.24
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(F)cn3)n2)c1
InChIKey: DHUXPQFVWPBKMT-HNNXBMFYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 405.44, ALogP 2.79, HBA 7, HBD 1, PSA 90.52, QED 0.53
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(Cn3cccc3)[nH]c(=O)c2s1
InChIKey: GSCMHCRMTMCNFO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 311.37, ALogP 2.53, HBA 5, HBD 2, PSA 79.36, QED 0.61
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccc(I)cc1)NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZRDWRVYWGBIWDI-XHPANXIASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in CHO cells assessed as inhibition of aplha MSH-induced cAMP activation after 45 mins
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 791.7, ALogP 1.48, HBA 6, HBD 9, PSA 220.11, QED 0.04
Compound (SMILES): NCc1ccnc(C(F)(F)F)c1
InChIKey: LETQLOMLPJORPB-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Human LOXL2 Amine Oxidase Activity Assay: LOXL2 amine oxidase activity is evaluated by measuring Amplex Red fluorescence using 10-20× concentrated conditioned media from CHO cells stably expressing human LOXL2. To assay for amine oxidase activity, 10 μL of the concentrated conditioned media is incubated with 2 μL of test compound in DMSO and 73 μL Assay Buffer (50 mM Borate Buffer, pH8) for 2 h at 37° C. After the 2 h incubation, 5 μl of 10 mM 1,5-Diaminopentane (DAP) diluted in Assay Buffer and 10 μl of Amplex Red Mix (8.5 μl Assay Buffer+0.5 μl of 10 mM Amplex Red+1 μl of 500 U/ml Horseradish Peroxidase) are added and the plate mixed and immediately placed on the FlexStaion for fluorescence measurements. Fluorescence is read in kinetic mode every 2 min for 1 hour at excitation=544 and emission=590. The amine oxidase activity is calculated from the slope of the linear portion of the curve
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 176.14, ALogP 1.56, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): O=C(O)[C@@]1(CO)NC[C@@H](O)[C@H]1O
InChIKey: XFLKWXKSLAVSRQ-KODRXGBYSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Competitive inhibition of coffee beans alpha-galactosidase pre-incubated for 1 hr followed by p-nitrophenyl-alpha-D-galactopyranoside substrate addition by fluorescence detection based assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 177.16, ALogP -2.87, HBA 5, HBD 5, PSA 110.02, QED 0.31
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1Cc1ccccc1
InChIKey: ORSLKVIRGRVLGJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 383.42, ALogP 2.18, HBA 9, HBD 1, PSA 113.22, QED 0.51
Compound (SMILES): c1ccc(Cn2cc(CNc3c4c(nc5ccccc35)CCCC4)nn2)cc1
InChIKey: FWWCYJLEODHGNW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 369.47, ALogP 4.37, HBA 5, HBD 1, PSA 55.63, QED 0.57
Compound (SMILES): Cn1ccc(C(=O)N2CCN(C(=O)c3ccc(Nc4nc5ccccc5n5nnnc45)cc3)CC2)n1
InChIKey: GICAIQRFKFERCO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) expressed in HEK293 cells co-expressing TCF/LEF luciferase plasmid assessed as reduction in wnt3a ligand-induced Wnt-dependent increase in beta-catenin preincubated for 1 hr followed by wnt3a ligand stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 482.51, ALogP 1.75, HBA 10, HBD 1, PSA 126.44, QED 0.41
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1ccc(C#N)cc1)c(C)cc(=O)n2C
InChIKey: OHKRNOLZIOHQBM-UHFFFAOYSA-N
Target: Bromodomain and PHD finger-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULD4
Assay: Inhibition of human BRPF3 expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 383.43, ALogP 2.53, HBA 6, HBD 1, PSA 101.19, QED 0.75
Compound (SMILES): Cc1cnc(COc2nc(N)nc3ccn(Cc4ccccn4)c23)s1
InChIKey: SYPWQAWULYRCBC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from human ERG
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 352.42, ALogP 2.8, HBA 8, HBD 1, PSA 91.74, QED 0.59
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(OCc2cc(F)c(F)c(F)c2)cc1
InChIKey: GCXIQFYOGSTRFW-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to human N-terminal MDMx (1 to 134 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 605.98, ALogP 8.23, HBA 4, HBD 2, PSA 80.14, QED 0.14
Compound (SMILES): N#Cc1cc2cc(Br)cc(Br)c2oc1=O
InChIKey: JFMZGJXHSLNKAH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of cell desensitization to 1 uM zaprinast preincubated for 1 hr followed by zaprinast stimulation measured after 8 minutes by DMR assay
Measurement: IC50 = 14860 nM (pChEMBL 4.829999923706055)
Descriptors: MW 328.95, ALogP 3.19, HBA 3, HBD 0, PSA 54, QED 0.7
Compound (SMILES): CC1Cc2ccc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)cc2CN1c1cncnc1
InChIKey: GCCXSOBNEILODC-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 524.59, ALogP 4.45, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): COc1ccc2c(c1)/C(=N/CCc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: DRNCSPJAWMPTLB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 359.41, ALogP 1.33, HBA 5, HBD 2, PSA 110.85, QED 0.84
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: MWJJGNYTFWXXMM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) expressed in human A2058 cells assessed as inhibition of LPC-induced cell invasion after 20 hrs by calcein-AM dye based matrigel-mediated Boyden chamber assay
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 451.28, ALogP 3.54, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): Nc1ncnc2c1c(Cc1cccc(Cl)c1)nn2CC1CCNCC1
InChIKey: GPDICWJXBQZXCY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase domain (254 to 536 residues) expressed in Escherichia coli BL21 (DE3) using abltide as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.86, ALogP 2.65, HBA 6, HBD 2, PSA 81.65, QED 0.75
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NC4CCCCC4)cc3)c12
InChIKey: YUPBHYDNMOPCTJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.44, ALogP 4.39, HBA 3, HBD 3, PSA 82.7, QED 0.66
Compound (SMILES): CC1=C(CO)Oc2cccc3c2c1cn3S(=O)(=O)c1ccccc1
InChIKey: GMSIWIKTSBRYGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.39, ALogP 2.99, HBA 5, HBD 1, PSA 68.53, QED 0.8
Compound (SMILES): N=C(N)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FXCUPXUMKAMXIS-PCCBWWKXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta-opioid receptor in Wistar rat brain membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 523.59, ALogP -0.89, HBA 6, HBD 7, PSA 203.73, QED 0.15
Compound (SMILES): O=C(C1CCN(c2cc(Oc3ccccc3F)ncn2)CC1)N1CCc2ccccc2C1
InChIKey: OBLWLENBNRYSCO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at recombinant human M1 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 432.5, ALogP 4.21, HBA 5, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)CC[C@]1(C)N
InChIKey: DIFGSGNUHRNWPK-GCJKJVERSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 377.49, ALogP 3.42, HBA 5, HBD 3, PSA 98.44, QED 0.65
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1
InChIKey: JXXDYAJTAZFQPO-VGOFMYFVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using a fluorogenic substrate by fluorescence method
Measurement: IC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 444.51, ALogP 4.02, HBA 4, HBD 2, PSA 78.67, QED 0.46
Compound (SMILES): O=C1CCc2ccc(OCCCN3CCC(N4CCCC4)CC3)cc2N1
InChIKey: KKRQTLZLQIANNI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.5, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): CCCCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: PLFAVVBJYCHLRJ-WPOPAZNLSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 419.53, ALogP 2.88, HBA 5, HBD 0, PSA 54.37, QED 0.43
Compound (SMILES): CSc1nc(NCc2ccccc2)c2ccn(CC(Cl)c3ccccc3)c2n1
InChIKey: PWYVDKFGQPXXFX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant full length N-terminal His6-tagged Src expressed in Sf21 cells using KVEKIGEGTYGVVYK as substrate after 10 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 408.96, ALogP 5.75, HBA 5, HBD 1, PSA 42.74, QED 0.24
Compound (SMILES): CN(Cc1ccccc1)C(=O)C1CCN(c2cc(Oc3ccc(F)cc3F)ncn2)CC1
InChIKey: FEDFOEKCBTVZDI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 438.48, ALogP 4.42, HBA 5, HBD 0, PSA 58.56, QED 0.57
Compound (SMILES): Cl.NCc1ccnc(Oc2ccc(C(=O)Nc3ccccc3)cc2)c1
InChIKey: FPKWXZXFSKOCNZ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 319.36, ALogP 3.58, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: KYIZIDOGSHFMBO-PPHZAIPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured after 3 to 4 hrs by scintillation proximity assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 448.54, ALogP 5.85, HBA 4, HBD 1, PSA 62.66, QED 0.51
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c3c(=O)[nH]ccc23)c1
InChIKey: RWDOZZPKEZJESZ-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 459.47, ALogP 4.37, HBA 5, HBD 2, PSA 93.19, QED 0.45
Compound (SMILES): CNCCCCN1N=C(CCc2nc3ccccc3s2)c2ccccc2N(Cc2ccc3ccccc3c2)C1=O.Cl
InChIKey: LBSBZVYENDIQMQ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in URP-mediated aortic ring contraction by measuring URP pEC50 at 10'-5M preincubated for 15 mins followed by URP addition (Rvb = 8.09 +/- 0.03 No_unit)
Measurement: EC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 547.73, ALogP 7.23, HBA 5, HBD 1, PSA 60.83, QED 0.19
Compound (SMILES): CC(C)[C@@]1(C(=O)O)CC[C@@](C)(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIKey: DDAGGHIDQSHQBU-VSGBNLITSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 566.58, ALogP 5.81, HBA 7, HBD 3, PSA 135.5, QED 0.27
Compound (SMILES): COc1cnc2cccc(CCNC(N)=O)c2c1
InChIKey: JMNLXLSMWZSURY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 245.28, ALogP 1.45, HBA 3, HBD 2, PSA 77.24, QED 0.86
Compound (SMILES): Nc1nc(-c2ccc(S(N)(=O)=O)cc2)c2cc[nH]c2n1
InChIKey: QBMBJIHEDJOOIM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 289.32, ALogP 0.85, HBA 5, HBD 3, PSA 127.75, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4cc5c(s4)CCCC5)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIKey: UQDKCJOIUBVSRC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged wild-type EGFR (695 to end residues) expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 6863 nM (pChEMBL 5.159999847412109)
Descriptors: MW 651.79, ALogP 5.89, HBA 8, HBD 3, PSA 121.77, QED 0.2
Compound (SMILES): COc1ccccc1CN(C)CCCCCCNC(=O)COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1
InChIKey: PIMQIFICFAEGDH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 16230 nM (pChEMBL 4.789999961853027)
Descriptors: MW 618.73, ALogP 5.68, HBA 9, HBD 1, PSA 108.7, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2F)cc1
InChIKey: GLXGGCNHVXMWIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 377.32, ALogP 3.14, HBA 3, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(-c4nnn[nH]4)c3)c(=O)c3cc(OCCN)ccc31)OCO2
InChIKey: DKRMKDLKTIKQIE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity at ETB receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 568.59, ALogP 3.15, HBA 10, HBD 3, PSA 167.47, QED 0.23
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cnc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIKey: KQRDIJJCEPLGDK-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE from human EP4 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 9.68 nM (pChEMBL 8.010000228881836)
Descriptors: MW 414.82, ALogP 4.86, HBA 4, HBD 2, PSA 88.52, QED 0.6
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCC3CN(c4nc5cc(Cl)ccc5o4)CC32)c1
InChIKey: SBLUXTRIVHCWDF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.94, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.46
Compound (SMILES): CCc1cc(O)ccc1-c1ccc2c(C(N)=O)n[nH]c2c1
InChIKey: MSKMVINDTCVTEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST tagged human recombinant JAK2 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 281.31, ALogP 2.6, HBA 3, HBD 3, PSA 92, QED 0.69
Compound (SMILES): CC(CCN(C)CC12CC3CC(CC(C3)C1)C2)Nc1ccnc2cc(Cl)ccc12
InChIKey: JMZCLSRQFRYKPZ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A holotoxin-mediated SNAP-25 cleavage in mouse HBG3 cell-derived motor neurons preincubated for 30 mins followed by intoxication measured after 4 hrs by Western blot method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 412.02, ALogP 6.23, HBA 3, HBD 1, PSA 28.16, QED 0.59
Compound (SMILES): COC(=O)Nc1ccc2c(c1)N(C)C(=O)[C@@H](NC(=O)c1cc(Cc3ccccc3)on1)CO2
InChIKey: NABLDJAKXWEMDU-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 450.45, ALogP 2.6, HBA 7, HBD 2, PSA 123, QED 0.61