lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(Br)cc3)c(N)c2c1C
InChIKey: XJWCAEZVUWIXSC-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 coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 391.29, ALogP 3.58, HBA 5, HBD 2, PSA 80.9, QED 0.72
Compound (SMILES): O=C(/C=C/c1cccc2cccnc12)Nc1ccccc1N1CCOCC1
InChIKey: MYVUHXRZRNJGSU-ZHACJKMWSA-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 359.43, ALogP 3.72, HBA 4, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(O)cc1O)N1Cc2ccc(N3CCCCC3)cc2C1
InChIKey: JJHXPFVMKKMUOX-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1 protein incubated for 2 mins
Measurement: IC50 = 4371 nM (pChEMBL 5.360000133514404)
Descriptors: MW 374.46, ALogP 2.79, HBA 5, HBD 2, PSA 81.08, QED 0.86
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCn6c(CCC(=O)O)nc7ccccc76)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: GHINRSOOEIXKTQ-DAZWLMLGSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) assessed as reduction in peptidyl-prolyl isomerase activity incubated for 30 mins using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide substrate by protease coupled assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 730.99, ALogP 8.59, HBA 8, HBD 1, PSA 124.79, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2nnc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1
InChIKey: SCIOWJWEEDMNRR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 491.55, ALogP 3.08, HBA 10, HBD 1, PSA 132.2, QED 0.58
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)CCc2ccc(NC(=O)Cc3cccs3)cc2)cc1OC(C)=O
InChIKey: KCPQNUBFJBQQLN-MDWZMJQESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human TZM-bl cells infected with CCR5-tropic HIV-1 Bal assessed as inhibition of viral entry after 3 days by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.57, ALogP 5, HBA 7, HBD 1, PSA 98.77, QED 0.24
Compound (SMILES): Cc1ccc2occ(/C=N/c3ccc(Cl)cc3O)c(=O)c2c1
InChIKey: WXWJNDIAGGUZPP-UFWORHAWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 313.74, ALogP 4.21, HBA 4, HBD 1, PSA 62.8, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)cc1
InChIKey: OZBHXCNSCRIMGQ-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 519.99, ALogP 4.54, HBA 8, HBD 2, PSA 107.37, QED 0.31
Compound (SMILES): CCCCCCCCC/C=C1\CC(CO)(COC(=O)c2cn(C)c3ccccc23)OC1=O
InChIKey: WMOCKUYLGCVFJM-DEDYPNTBSA-N
Target: RAS guanyl-releasing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95267
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from RasGRP1 (unknown origin) in the presence of porcine brain phosphatidylserine by scintillation counting
Measurement: Ki = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 441.57, ALogP 5.08, HBA 6, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): CN1CCN(C(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccc(F)cc3)ncn2Cc2ccc(Cl)cc2)CC1
InChIKey: IIAQNOANTAONEG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 562.48, ALogP 6.58, HBA 4, HBD 1, PSA 57.16, QED 0.26
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1c(NC(=O)C(F)(F)F)sc2c1CCCCC2
InChIKey: QEZPCXWVVWSRRT-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 400.4, ALogP 4.91, HBA 3, HBD 2, PSA 58.2, QED 0.57
Compound (SMILES): COc1ccc(CNc2nc(N)nc3[nH]c4ccc(O)cc4c23)cc1
InChIKey: KRMKGARGYOIHEB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly(Glu,Tyr)4:1 as substrate in presence of [gamma-33P]-ATP after 60 mins by scintillation counting analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 335.37, ALogP 3.02, HBA 6, HBD 4, PSA 109.08, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cnc3ccccc3c2)c1
InChIKey: HLBLCQBAAZWJQW-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 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 373.84, ALogP 6.2, HBA 2, HBD 2, PSA 54.02, QED 0.45
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)c(F)nn3-c2cc(F)c(C(=O)NS(C)(=O)=O)cc2Cl)c1
InChIKey: WAOMUMKXJLIDIK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inhibition of peak current after 50 secs by automated patch clamp assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 475.9, ALogP 4.62, HBA 5, HBD 1, PSA 81.06, QED 0.47
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(-c2ccccc2)c1)C(=O)O
InChIKey: AZWSIUJUBUKZIY-VWLOTQADSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 557.54, ALogP 4.34, HBA 8, HBD 3, PSA 154.61, QED 0.13
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(Nc3ccc(S(N)(=O)=O)cc3)c12
InChIKey: XRUSSNUKOCIDFS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 329.35, ALogP 0.8, HBA 7, HBD 4, PSA 163.57, QED 0.55
Compound (SMILES): N#CC1=C(N)N2CCNC2=C([N+](=O)[O-])C12c1ccccc1-c1nc3ccccc3nc12
InChIKey: ZRPZUGGLHWKONF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 409.41, ALogP 1.95, HBA 8, HBD 2, PSA 134, QED 0.46
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)C2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O
InChIKey: JWOGUUIOCYMBPV-BOLHLUFPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal FLAG/His-tagged KDAC1 expressed in baculovirus expression system using substrate A after 60 mins by microfluidic assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 623.8, ALogP 3.07, HBA 7, HBD 3, PSA 138.84, QED 0.31
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: PRVMIKPFNLERNA-RGSFIUJSSA-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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 2197.66
Compound (SMILES): CC1(C)Oc2cc(C#Cc3ccccc3OC(F)(F)F)ccc2-c2[nH]c(-c3c(C#N)cccc3C#N)nc21
InChIKey: OGJHYPHMFUXWMT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as decrease in IL1beta induced PGE2 release preincubated for 30 mins followed by IL-1beta addition after 16 to 20 hrs by HTRF method
Measurement: IC50 = 266.7 nM (pChEMBL 6.570000171661377)
Descriptors: MW 510.48, ALogP 6.41, HBA 5, HBD 1, PSA 94.72, QED 0.31
Compound (SMILES): COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(Cc2ccncc2)c2ccccc2)cc1
InChIKey: ACIOQXXCBQGBHE-LFIBNONCSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at beta-galactosidase enzyme fragment-fused GPR55 (unknown origin) expressed in CHOK1 cells assessed as increase in N-terminal deletion beta-galactosidase mutant-tagged beta arrestin recruitment measured for 1 sec by chemiluminescence based pathhunter assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 558.69, ALogP 5.01, HBA 6, HBD 2, PSA 100.63, QED 0.22
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1cccc(-c2ccccc2)c1)CC(NCCN1CCCC1)CC3
InChIKey: KAOFWBILKQDCCQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 484.67, ALogP 4.72, HBA 6, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): C[C@@H]1OC(C)(C)C(=O)N(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)[C@H]1C
InChIKey: JBSVGZAQOQVOEB-RYUDHWBXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 424.89, ALogP 3.42, HBA 7, HBD 1, PSA 109.54, QED 0.67
Compound (SMILES): Cc1ccc2ccc(CN)cc2c1C1=C(c2c[nH]c3ccccc23)C(=O)NC1=O
InChIKey: NJJRJFLBWPUKOP-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 381.44, ALogP 3.66, HBA 3, HBD 3, PSA 87.98, QED 0.47
Compound (SMILES): CC(OC(=O)c1ccccc1)c1nc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIKey: GGEPIDGPBNNBEQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rho as substrate preincubated for 30 mins followed by substrate addition and subsequent incubation in dark for 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.33, ALogP 5.82, HBA 8, HBD 0, PSA 95.22, QED 0.26
Compound (SMILES): O=c1c(-c2cccc([N+](=O)[O-])c2)nc2c(Cl)cccc2n1Cc1ccccc1
InChIKey: WKFQILBQIFFTAO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 391.81, ALogP 4.67, HBA 5, HBD 0, PSA 78.03, QED 0.37
Compound (SMILES): COC(=O)c1cccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1
InChIKey: ZBRUUEXOSMQJML-HZPDHXFCSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cell membranes
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 421.46, ALogP 2.52, HBA 8, HBD 0, PSA 99.44, QED 0.58
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N3CCNC(C(=O)NO)C3)cc2)c2c(n1)CCCC2
InChIKey: ZVCZNIQWQVOTQM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 460.56, ALogP 1.32, HBA 7, HBD 3, PSA 120.86, QED 0.44
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C2\C(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)SC1=S
InChIKey: HVSHJLZLQRYHFC-ISLYRVAYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Tetrahymena thermophila
UniProt: I6L8L7
Assay: Inhibition of N-terminal His-tagged Tetrahymena thermophila PARG expressed in Escherichia coli Rosetta2(DE3) after 60 mins
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 493.39, ALogP 4.59, HBA 5, HBD 1, PSA 77.92, QED 0.49
Compound (SMILES): COc1cc(C2OCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)ccc1F
InChIKey: ZHXIJTDCOJGEBG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 516.97, ALogP 6.91, HBA 5, HBD 0, PSA 36.28, QED 0.26
Compound (SMILES): CCOc1ccc(Nc2nc(N3CCOCC3)c3nc[nH]c3n2)cc1
InChIKey: FAWICPBKOCIHCL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using biotinylated ezrin/radaxin/meosin peptide as substrate measured after 1 hr
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 340.39, ALogP 2.33, HBA 7, HBD 2, PSA 88.19, QED 0.74
Compound (SMILES): O=S(=O)(c1cc(C(=S)Nc2cc(Cl)c(F)c(Cl)c2)c(Cl)cc1Cl)N1CCOCC1
InChIKey: FDFBXEBYUZVLOG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal FLAg-tagged ATX lysophospholipase D activity expressed in baculovirus infected sf9 cells using FRET based FS-3 substrate measured every 2 mins for 1 hr by fluorescence assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 518.25, ALogP 5.25, HBA 4, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): Cc1cc(N2CCN(C)CC2)ccc1NC(=O)Nc1ccc(-c2ccnc3[nH]nc(C)c23)cc1
InChIKey: YKLRNCKYVWJOQU-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 = 2225 nM (pChEMBL 5.650000095367432)
Descriptors: MW 455.57, ALogP 4.64, HBA 5, HBD 3, PSA 89.18, QED 0.42
Compound (SMILES): CC(C)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: WXSCMSYFFCQGIS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 5.44, HBA 0, HBD 2, PSA 31.58, QED 0.5
Compound (SMILES): NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: DAPNMIADTFAXEG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as decrease in kynurenine levels after 48 hrs
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 359.16, ALogP 1.59, HBA 7, HBD 4, PSA 121.59, QED 0.28
Compound (SMILES): CC(=O)OC[C@]12CC[C@@H]([C@@H](C)N)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: MFXQEPNZKMYOJG-VIFUSZNRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Uncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Cornish-Bowden plot method
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 529.81, ALogP 6.91, HBA 5, HBD 1, PSA 78.62, QED 0.4
Compound (SMILES): Cc1sc2ncc(C(=O)NC(C)c3ccccc3)c(=O)n2c1C
InChIKey: PWEMTCDFUJEKTK-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 327.41, ALogP 2.86, HBA 5, HBD 1, PSA 63.47, QED 0.8
Compound (SMILES): Cc1c(Sc2cccc(C(=O)O)n2)c2ccccc2n1C1CCCC1
InChIKey: CLTKFNRMIBVHOJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.46, ALogP 5.31, HBA 4, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): COC(=O)N1C[C@@H](C)N(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)[C@@H](C)C1
InChIKey: CZFBUOIQYXYRPJ-KDURUIRLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 530.63, ALogP 3.86, HBA 10, HBD 1, PSA 116.04, QED 0.42
Compound (SMILES): S=C(SSC(=S)N1CCCOCC1)N1CCCOCC1
InChIKey: DIPZWMXJRGSEOV-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 352.57, ALogP 2.38, HBA 6, HBD 0, PSA 24.94, QED 0.48
Compound (SMILES): C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1cccc(O)c1
InChIKey: YCQOQNREKKLDAX-FPTDNZKUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in PMA-stimulated human ChaGoK1 cells expressing TRE-LacZ construct assessed as inhibition of AP-1 mediated TRE-LacZ activity after 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 473.43, ALogP 5.06, HBA 5, HBD 2, PSA 76.38, QED 0.38
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2ccc3nccn3c2)cc1
InChIKey: AEPRCVHXUKPBFD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 385.43, ALogP 3.1, HBA 5, HBD 3, PSA 101.52, QED 0.46
Compound (SMILES): CCOC(=O)c1oc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2c1C
InChIKey: JDHNJPQUONAZOQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in human MCF7 cells after 24 hrs under hypoxic condition by HRE luciferase reporter gene assay
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 393.85, ALogP 4.37, HBA 5, HBD 1, PSA 85.61, QED 0.65
Compound (SMILES): CCN1CCN(c2ccc3oc([C@]4(CN5Cc6ccc(OC)c(F)c6C5=O)NC(=O)N(COC(=O)C(C)(C)C)C4=O)cc3n2)CC1
InChIKey: FARXFOQBDSKBCB-YTTGMZPUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 3.5 hrs by ELISA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 636.68, ALogP 3.07, HBA 10, HBD 1, PSA 137.76, QED 0.29
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)Nc3ccc(C)cc3)cc2c1
InChIKey: PIWXZDIUQQTIOO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production after 15 mins by amplex red-based fluorescence assay
Measurement: IC50 = 19.43 nM (pChEMBL 7.710000038146973)
Descriptors: MW 309.32, ALogP 3.36, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): CC(C)(C)c1cc2nn1CC/C=C/COc1ccc(cc1Cl)C[C@@H](C(=O)NC1(C#N)CC1)NC2=O
InChIKey: ZLUCDMYLHDPSAI-OQBYNLHGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 496.01, ALogP 3.69, HBA 6, HBD 2, PSA 109.04, QED 0.62
Compound (SMILES): Cc1cccc(Nc2ncnc3ccc(NC(=S)NCc4ccccc4)cc23)c1C
InChIKey: RMMZAAQVCSGOHX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 413.55, ALogP 5.48, HBA 4, HBD 3, PSA 61.87, QED 0.38
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCCO2
InChIKey: QCGXMBHLTLOZQG-VXLYETTFSA-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 375.77, ALogP 3.17, HBA 6, HBD 1, PSA 103.06, QED 0.5
Compound (SMILES): COc1cc(CCN(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: NVHYFDRMQSUXBA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 518.08, ALogP 5.22, HBA 8, HBD 2, PSA 96.45, QED 0.38
Compound (SMILES): NC(N)=N/C(N)=N/c1cccc(F)c1
InChIKey: JXTXELDBSBYACP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 195.2, ALogP 0.05, HBA 1, HBD 3, PSA 102.78, QED 0.44
Compound (SMILES): CNC(=O)c1ccc(-c2cnc3nnn(C(C)c4ccc5ncc(-c6ccc(F)cc6)cc5c4)c3n2)cc1F
InChIKey: NSEOBYJIUZTLPG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substrate preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 521.53, ALogP 5.35, HBA 7, HBD 1, PSA 98.48, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)NC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@@H](C)CC)C(=O)NC
InChIKey: NUWPCCBCOLABRF-WECPNSDLSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]-human ANP from human NPR-1 incubated for 2 hrs by top count method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1326.56
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccc(O)c5oc(=O)ccc45)CC3)cc2N1
InChIKey: IJTZHWGKWZMBCO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 463.53, ALogP 3.36, HBA 7, HBD 2, PSA 95.25, QED 0.41
Compound (SMILES): COc1cccc(/C=C/C[N+](C)(C)C)c1.O=C[O-]
InChIKey: BRGFYDMRFAQOMD-WVLIHFOGSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 206.31, ALogP 2.41, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): CCc1cc(-c2sc(Cc3cccc(C(F)(F)F)c3)nc2C)ccc1C(N)=O
InChIKey: GLCIFRGIKKCIBI-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 404.46, ALogP 5.39, HBA 3, HBD 1, PSA 55.98, QED 0.62
Compound (SMILES): c1cncc(COCC2CCNC2)c1
InChIKey: BFWLEZJNBVFENH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 192.26, ALogP 1.21, HBA 3, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): Fc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1
InChIKey: ZMXZKIHBCFYBTC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.21, ALogP 3.55, HBA 3, HBD 0, PSA 30.19, QED 0.64
Compound (SMILES): N#Cc1ccc2c(C(=O)N3CCN(C(=O)c4ccc(Br)cc4)C(c4ccc(Cl)cc4)C3)cnn2c1
InChIKey: LHWCRALUVFGLAE-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 548.83, ALogP 4.96, HBA 5, HBD 0, PSA 81.71, QED 0.36
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c(F)c1F
InChIKey: CVCDOLQLYJGVGJ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental microsomal STS assessed as formation of E1 preincubated for 30 mins followed by addition of E1S as substrate measured after 20 mins by ELISA
Measurement: IC50 = 105.5 nM (pChEMBL 6.980000019073486)
Descriptors: MW 447.39, ALogP 3.49, HBA 6, HBD 2, PSA 106.69, QED 0.46
Compound (SMILES): COc1ccc(Nc2nc(C)nc3c(Cc4ccccc4)cn(C)c23)cc1.Cl
InChIKey: XGOKJFJCNFHENT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in human U251 cells assessed as reduction in VEGF induced phosphorylation preincubated for 60 mins followed by VEGF addition measured after 10 mins by ELISA method
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 358.45, ALogP 4.62, HBA 5, HBD 1, PSA 51.97, QED 0.57
Compound (SMILES): Clc1ccc2[nH]c(-c3ccc(N4CCC5(CC4)OCc4ccccc45)nc3)nc2c1
InChIKey: XDTWVURUPDSIJJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 416.91, ALogP 5.3, HBA 4, HBD 1, PSA 54.04, QED 0.48
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(O)CC3)nc12
InChIKey: WIOZSWXTSYAXRC-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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 405.52, ALogP 3.02, HBA 7, HBD 2, PSA 83.92, QED 0.81
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BUDSAEMPVYFKML-XPWALMASSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 473.55, ALogP 3.05, HBA 4, HBD 4, PSA 135.51, QED 0.33
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2ccc(-c3cc[nH]n3)cc21
InChIKey: QPQWAUBXMFKFMA-FQEVSTJZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated for 1 hr followed by ATP addition measured after 5 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 443.46, ALogP 2.81, HBA 6, HBD 2, PSA 113.35, QED 0.49
Compound (SMILES): CC(=O)c1cc(Cn2nc(C(=O)O)cc2C)n2nc(-c3ccccc3)cc2c1
InChIKey: CTJADXDUADVWBQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 374.4, ALogP 3.46, HBA 6, HBD 1, PSA 89.49, QED 0.54
Compound (SMILES): CN(CCCNc1cc(=O)oc2ccccc12)C(=O)c1cccc(Cl)c1
InChIKey: FGRDUDDNPZKTGJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 370.84, ALogP 4.02, HBA 4, HBD 1, PSA 62.55, QED 0.53
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)NCc2ccc(F)nc2)cc1
InChIKey: DMGSFVJRMYAQPJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 379.4, ALogP 3.38, HBA 4, HBD 4, PSA 109.14, QED 0.4
Compound (SMILES): CCOCCON1C(=O)[C@@H](NC(=O)OCCCCC2CCCCC2)[C@@H]1C
InChIKey: VRSPXNZMKYRGLF-RDJZCZTQSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 370.49, ALogP 3.03, HBA 5, HBD 1, PSA 77.1, QED 0.45
Compound (SMILES): CN(C)[C@H]1CN([C@H]2COc3cccc(F)c32)C[C@@H]1c1cn(C)c2ccccc12
InChIKey: NBBWCPGLAAKDBU-QMMLZNLJSA-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 379.48, ALogP 3.78, HBA 4, HBD 0, PSA 20.64, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2c(NC(=O)C(F)(F)F)sc3c2CCC3)cc1
InChIKey: SLGXPSOSABDPCP-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.38, ALogP 4.3, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3nc(CO)cc3c2)CC1
InChIKey: BKIDSLXJSKMVCJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 410.52, ALogP 2.82, HBA 7, HBD 1, PSA 62.47, QED 0.55
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccccc3)c3c(N)ncnc32)C1
InChIKey: FQHKBIFWCMDDDS-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 348.41, ALogP 2.43, HBA 6, HBD 1, PSA 89.93, QED 0.73
Compound (SMILES): CN1Cc2cc(-c3nc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)cs3)ccc2C1=O
InChIKey: KFGMCSAWIWTXBV-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 498.54, ALogP 4.54, HBA 6, HBD 1, PSA 92.26, QED 0.44
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(C)c2cn1
InChIKey: LCLDHRABJQNSRC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 306.37, ALogP 3.75, HBA 3, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): c1cn(CCCOc2ccc(-c3nc4ccc(OCCCn5ccnc5)cc4o3)cc2)cn1
InChIKey: KJLLRWFPCOJOLG-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK293 cells assessed as inhibition of CpGB-induced NF-kappaB activation after 24 hrs by spectrophotometry based SEAP reporter gene assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 443.51, ALogP 4.83, HBA 8, HBD 0, PSA 80.13, QED 0.27
Compound (SMILES): CC(C)c1cc(Cl)c2cc(C(=O)O)[nH]c2c1
InChIKey: ASTFAGUPUIUGCS-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using 60 ug/ml single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 237.69, ALogP 3.64, HBA 1, HBD 2, PSA 53.09, QED 0.84
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc5ccccc45)cc3)c12
InChIKey: JWIPHVWAOYTCOQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 393.45, ALogP 5.73, HBA 3, HBD 3, PSA 82.7, QED 0.37
Compound (SMILES): CN(C)c1cccc(NCc2ccc3ccc(N)nc3c2)c1
InChIKey: BZAVGSOWEIZTDS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 292.39, ALogP 3.5, HBA 4, HBD 2, PSA 54.18, QED 0.77
Compound (SMILES): Cc1cc(CNc2nc(N)nc3ccn(Cc4ncccc4F)c23)no1
InChIKey: UJYOMFCSXBQGLS-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 353.36, ALogP 2.5, HBA 8, HBD 2, PSA 107.68, QED 0.57
Compound (SMILES): NCCCC[C@H](NC(=O)CCCCCCCCOc1nc2cc(C(=O)O)ccc2c2cnccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: QHMZAEJJGPHLBG-QDNWXXHKSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of ARC-1504 binding to CK2alpha (unknown origin) (1 to 335 residues) measured after 15 mins by fluorescence anisotropic method
Measurement: Kd = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 984.97, ALogP 0.13, HBA 15, HBD 12, PSA 430.33, QED 0.03
Compound (SMILES): Cc1cncc(-c2cc(F)c3cnn(-c4cccc(N5CCCNCC5)n4)c3c2)n1
InChIKey: MYUKMNGTJODGDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 403.47, ALogP 3.12, HBA 7, HBD 1, PSA 71.76, QED 0.57
Compound (SMILES): O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(CC(F)(F)F)C1
InChIKey: JZKVDRXHUJSBJE-ZDUSSCGKSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 465.41, ALogP 2.09, HBA 6, HBD 2, PSA 100.09, QED 0.44
Compound (SMILES): COc1cc(C(=O)NCCO)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1
InChIKey: DUZMKFLMNMTYDM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Radioactivity Based Kinase Assay: The kinase activity is measured using a radioactivity based kinase assay, which measures the incorporation of a radioactively labeled phosphate moiety (for example, 33P labeled phosphate) into a substrate, for example, a peptide substrate. Reduced levels of radioactively labeled phosphate incorporation into the substrate indicates inhibition of kinase activity. In another embodiment, the kinase activity is measured using a time-resolved-fluorescence resonance energy transfer (TR-FRET) based kinase assay, which measures loss of fluorescence as a result of substrate phosphorylation, for example, a peptide substrate (see for example Invitrogen Z'-Lyte Assay®). Increased levels of fluorescence indicates inhibition of kinase activity. In another embodiment, the kinase activity is measured using a competitive tracer binding assay (for example, Invitrogen Lanthascreen® Eu binding assay), which measures fluorescence as a result of tracer binding (for example ATP site binding). Reduced fluorescence indicates displacement of tracer binding, which indicates inhibition of kinase activity.
Measurement: IC50 = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 542.6, ALogP 4.87, HBA 9, HBD 4, PSA 147.42, QED 0.2
Compound (SMILES): N#C[Se]Cc1ccccc1C[Se]C#N
InChIKey: ABKKZUCSONKLCO-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) expressed in Escherichia coli DH5alpha coexpressing human NADPH-P450 reductase using 7-Ethoxyresorufin as substrate up to 6 mins in presence of NADP+ by spectrofluorometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 314.11
Compound (SMILES): COc1cc(=O)n(C)nc1-c1cc(NC(C)=O)ccc1Oc1ccccc1
InChIKey: SDPNDCCECZLTLA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 365.39, ALogP 3.21, HBA 6, HBD 1, PSA 82.45, QED 0.75
Compound (SMILES): CC1(C)Cc2c(sc(NC(=S)NC(=O)c3cccc(Br)c3)c2C(=O)O)CO1
InChIKey: XOVDFOCFTCEERB-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in EDTA buffer after 2 hrs by flow cytometry
Measurement: EC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 469.38, ALogP 4.19, HBA 5, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): COc1cccc(C(=O)NCC2NCCc3ccccc32)c1
InChIKey: IHFGMUNFIUWOQY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 296.37, ALogP 2.31, HBA 3, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cc(F)cnc2F)cn2ncnc12
InChIKey: TXVGIMGNEWHENN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.7 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 386.29, ALogP 2.98, HBA 7, HBD 1, PSA 94.3, QED 0.54
Compound (SMILES): CCC(CC)C(=O)Cc1c(-c2ccc(Cl)cc2)nn2c(C)cc(-c3ccccc3)nc12
InChIKey: VFKDFKCUEYGMHU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBZR in rat kidney mitochondrial membranes measured after 90 mins by liquid scintillation counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 431.97, ALogP 6.57, HBA 4, HBD 0, PSA 47.26, QED 0.33
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCCOc1cccc(C(=O)CCc2ccccc2)c1.Cl
InChIKey: OTMMSBDVBAVGAN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in conversion of DHF to THF measured every 30 secs for 6 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 423.52, ALogP 2.88, HBA 8, HBD 2, PSA 115.53, QED 0.45
Compound (SMILES): CCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KWYAVQXWKIWICH-XFHNMMOESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human TGR5 expressed in CHO cells assessed as increase in cAMP accumulation after 30 mins by TR-FRET assay
Measurement: EC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 447.7, ALogP 5.31, HBA 3, HBD 3, PSA 69.56, QED 0.46
Compound (SMILES): CN(C)C(=O)OCC1CN(C(=S)SSC(=S)N2CCCOC(COC(=O)N(C)C)C2)CCCO1
InChIKey: TUDPAWMCBGKBCC-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 1459 nM (pChEMBL 5.840000152587891)
Descriptors: MW 554.78, ALogP 2.52, HBA 10, HBD 0, PSA 84.02, QED 0.38
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CCOc1ccc(-c3nc4ccccc4n3Cc3ccncc3)cc1)C(c1ccccc1F)N2
InChIKey: GYGGWXJBYFUXKU-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 583.67, ALogP 7.24, HBA 6, HBD 1, PSA 72.28, QED 0.2