lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1sc2cc(S(=O)(=O)Nc3ncns3)ccc2n1Cc1ccccc1
InChIKey: GTHCYFOABKSWFV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells incubated for 5 mins measured at 10 secs interval by PatchXpress automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.5, ALogP 2.76, HBA 8, HBD 1, PSA 93.95, QED 0.55
Compound (SMILES): Cc1nn(CCC(=O)O)c2cc(Cl)ccc12
InChIKey: MZKYZWFEFJCTQG-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine as substrate measured after 2 hrs in presence of NADPH by RapidFire mass spectrometric method
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 238.67, ALogP 2.47, HBA 3, HBD 1, PSA 55.12, QED 0.89
Compound (SMILES): COc1ccc2[nH]c(-c3cnc4[nH]cc(-c5ccnc(N)n5)c4c3)cc2c1
InChIKey: XBCKUDPRGSZKAN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 356.39, ALogP 3.76, HBA 5, HBD 3, PSA 105.5, QED 0.46
Compound (SMILES): CN(CC/C=C/c1ccc(-c2ccccc2)cc1)Cc1coc2ccccc12.Cl
InChIKey: NWOQJPYYOIVKOJ-BXTVWIJMSA-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 method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 367.49, ALogP 6.64, HBA 2, HBD 0, PSA 16.38, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN1Cc1ccccc1)C2
InChIKey: ADXPNWDIQYFMRM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.45, ALogP 3.72, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CN(CC#Cc1ccc(-c2ccccc2)cc1)Cc1coc2ccccc12.Cl
InChIKey: BAWMYWBSAKLLSL-UHFFFAOYSA-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 method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.45, ALogP 5.58, HBA 2, HBD 0, PSA 16.38, QED 0.45
Compound (SMILES): Oc1cccc(C(O)CNCc2ccc(Cl)cc2Cl)c1
InChIKey: FDMOJDWENIPPIZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human KOR expressed in HEK293T cells coexpressing Gi assessed as inhibition of Sal A-induced Gi-mediated reduction of cAMP production incubated for 15 mins followed by Sal A addition for 15 mins and susequent addition of Gs activator isoproterenol measured after 15 mins by luciferase reporter gene assay
Measurement: Kd = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 312.2, ALogP 3.52, HBA 3, HBD 3, PSA 52.49, QED 0.79
Compound (SMILES): C[C@H]1CCCCN1c1cnc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)cn1
InChIKey: OTGCDPLKAHFQES-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.55, ALogP 2.09, HBA 8, HBD 0, PSA 88.1, QED 0.71
Compound (SMILES): CN1CCN(c2nc(-c3ccncn3)cc(=O)n2C)CC1
InChIKey: FVQVCGCIHYGMSD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 286.34, ALogP -0.01, HBA 7, HBD 0, PSA 67.15, QED 0.77
Compound (SMILES): COC(=O)[C@H](C)NC(=O)/C=C/c1ccc(OC)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: KVDIEDCNEMWWIJ-LZGFCCKTSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 3 mins followed by substrate addition measured every 15 secs for 7 mins by spectrophotometry
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 411.41, ALogP 3.21, HBA 7, HBD 3, PSA 118.23, QED 0.32
Compound (SMILES): Cl.c1ccc2c3c([nH]c2c1)C(NC1CCCCC1)CCC3
InChIKey: TUGTYRARRQHCNF-UHFFFAOYSA-N
Target: Retinoblastoma-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: P06400
Assay: Inhibition of retinoblastoma protein phosphorylation in human MDA-MB-231 cells after 16 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 268.4, ALogP 4.47, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@@H](OC(C)=O)[C@@H]4[C@@H](C(=O)CCCC(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: OYRLJVKHANZNFL-RHVDBGENSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11beta-HSD1 expressed in HEK293 microsomal fraction using [3H]cortisone as substrate after 2 hr by scintillation proximity assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 530.79, ALogP 7.54, HBA 5, HBD 0, PSA 69.67, QED 0.32
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1OC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: RGEACTOKUWDWBW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 504.67, ALogP 5.63, HBA 4, HBD 2, PSA 84.5, QED 0.49
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)c2ccc(O)c(O)c2)cc1O
InChIKey: DAFPSPBZCRCOAU-XVNBXDOJSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) using PHOME as substrate after 40 mins by fluorescence photometric method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 344.32, ALogP 2.25, HBA 7, HBD 3, PSA 113.29, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1ccc(N)nn1
InChIKey: FMZXXRIKBNJIJK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type KIT (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 100.3 nM (pChEMBL 7)
Descriptors: MW 440.55, ALogP 2.77, HBA 6, HBD 2, PSA 87.38, QED 0.61
Compound (SMILES): C[C@](O)(c1cncc(-n2nc(C(F)(F)F)c3ccccc32)c1)C(F)(F)F
InChIKey: JARSMHCNHDDFGP-AWEZNQCLSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11-deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 375.27, ALogP 4.21, HBA 4, HBD 1, PSA 50.94, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4cccc(F)c4)nc3C2=O)COc2ccccc21
InChIKey: PFVSFMGEWIIIPT-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propyl)amino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f]-[1,3,2]diazaborinin-4-ium-5-uide binding to human N-terminal GST/His-tagged RIPK1 (1 to 375 residues) expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 420.44, ALogP 2.49, HBA 5, HBD 0, PSA 67.67, QED 0.65
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](Cc3ccc4ccccc4c3)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: WGDLYTYYBVYNGF-IBIYWHNXSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 2192.69
Compound (SMILES): [2H]C([2H])(C)OC(=O)c1ncn2c1CN=C(c1ccccn1)c1cc(C#C)ccc1-2
InChIKey: ZSEDMNMFODMQRD-APZFVMQVSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human GABAA alpha3beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 356.39, ALogP 2.78, HBA 6, HBD 0, PSA 69.37, QED 0.53
Compound (SMILES): CCOc1cc(=O)n(C)cc1-c1cc(S(=O)(=O)CC)ccc1Oc1ccc(F)cc1F
InChIKey: ZZQHDQRDBRTDAH-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 449.48, ALogP 4.32, HBA 6, HBD 0, PSA 74.6, QED 0.54
Compound (SMILES): CCCc1cc(O)cc(OC(=O)c2c(O)cc(O)cc2CCC)c1
InChIKey: HDJHRTWCUBLNES-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate substrate incubated for 30 mins
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 330.38, ALogP 3.93, HBA 5, HBD 3, PSA 86.99, QED 0.55
Compound (SMILES): N#C/N=C(/NCc1cccc(F)c1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: MZSHJRMXIAPGID-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 340.45, ALogP 3.56, HBA 2, HBD 2, PSA 60.21, QED 0.5
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(C(O)Cc4ccccc4)cc3n2)C[C@H](C)O1
InChIKey: XAYXXVZBHMBMOW-XEWABKELSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 454.6, ALogP 3.42, HBA 8, HBD 1, PSA 70.95, QED 0.63
Compound (SMILES): Cc1ccc(OCC(=O)N(Cc2cccs2)C2CC2)cc1
InChIKey: FZSFDTMPRZYMKF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 301.41, ALogP 3.63, HBA 3, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): C[C@@H](OC(=O)c1ccccc1O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C/c1ccccc1)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O
InChIKey: ZVDPEIMTRVDMGK-PONJDJETSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at TLR4 (unknown origin) expressed in human AD293 cells assessed as inhibition of LPS/ATP-stimulated TLR4/NF-kB signaling pathway after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 632.75, ALogP 4.46, HBA 9, HBD 5, PSA 153.75, QED 0.18
Compound (SMILES): Cc1ccc(Sc2ccc3cc4n(c(=O)c3c2)C(=S)NC4=O)cc1
InChIKey: HWOQNDCDHWCGPM-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 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 352.44, ALogP 3.34, HBA 5, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@H]3OC(C)(C)OC[C@]34[C@H]3[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]3CC[C@]4(O)C2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIKey: BHZFTPZZKXFJHJ-LWEUXCCFSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P07340
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 664.79, ALogP 2.08, HBA 12, HBD 4, PSA 162.6, QED 0.26
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nc(-c3ccccn3)nc3ccccc23)c1
InChIKey: DSKAOEDWCCHUEB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 343.35, ALogP 4.34, HBA 6, HBD 1, PSA 93.84, QED 0.44
Compound (SMILES): O=C1CC(c2c[nH]c3ccc(Cl)cc23)C(=O)N1
InChIKey: COWAQTUWATVJAN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 248.67, ALogP 1.95, HBA 2, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2Cl)cc1
InChIKey: SELVWAYDIKAGAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 393.77, ALogP 3.65, HBA 3, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): CC(=O)N(C)c1ccc(NC(=O)COc2ccc(Br)cc2Cl)cc1
InChIKey: DVCVDKVFTHRMGX-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 = 50920 nM (pChEMBL 4.289999961853027)
Descriptors: MW 411.68, ALogP 4.1, HBA 3, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccc3F)cc2)sc1S(N)(=O)=O
InChIKey: IAGBPTKVLHJTBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human Carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 419.5, ALogP 3.11, HBA 5, HBD 1, PSA 93.36, QED 0.69
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCCNC(=N)N
InChIKey: SATXTTWOVBEXMC-VLGXOXMCSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 797.96, ALogP 0.53, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): O=C(NCCN1CCC(O)(c2ccc(Cl)cc2)CC1)NCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIKey: JGGMNRZCHQUWQB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 420.9, ALogP 0.85, HBA 5, HBD 3, PSA 101.98, QED 0.57
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(OC(F)(F)F)cc5Br)CC4)cc3)c12
InChIKey: UCVJQRATLIFUON-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 574.36, ALogP 5.83, HBA 5, HBD 4, PSA 122.13, QED 0.22
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(C(=O)O)cc3)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: KJONJSRQDLTHET-QBBQCFRVSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 462.42, ALogP -1.4, HBA 10, HBD 6, PSA 204.33, QED 0.27
Compound (SMILES): CC1=C(C(=O)OC(C)C)[C@@H](c2ccco2)N/C(=N/C#N)N1
InChIKey: PJRWJIDNCUDYRW-GFCCVEGCSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes after 30 mins
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 288.31, ALogP 1.58, HBA 5, HBD 2, PSA 99.65, QED 0.65
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@]23CCC[C@@]2(O)CCC3)cc1F
InChIKey: KZHFNEOWHYEARP-IYARVYRRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.97, ALogP 4.23, HBA 6, HBD 3, PSA 91.32, QED 0.62
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccccc2)nn(C2CCCC2)c1=O
InChIKey: RINTXKGYGCUYIV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in HEK293 EBNA cell membranes after 30 mins by [35S]-GTPgammaS binding assay
Measurement: IC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 417.55, ALogP 4.72, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): O=S1(=O)CCC(Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIKey: MHBUODPLSLVOII-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 439.94, ALogP 2.73, HBA 7, HBD 2, PSA 105.23, QED 0.74
Compound (SMILES): CO[C@@H]1CC/C=C/c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C
InChIKey: SDVRVWXKFPHKSR-IBVKFTFISA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) using Suc-Ala-Ala-Pro-Phe-para-nitroanilide as substrate after 5 mins by spectrophotometric method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 648.8, ALogP 3.82, HBA 8, HBD 4, PSA 146.3, QED 0.37
Compound (SMILES): CC(C)(C)OC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: OWRWWZPPGBTXSS-FQEVSTJZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 437.54, ALogP 3.73, HBA 5, HBD 2, PSA 91.23, QED 0.37
Compound (SMILES): CC(C)CC1=NOC(=O)C1
InChIKey: YLIHVYLFJIKMBN-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Displacement of [3H]-neurotensin from human His6-tagged sortilin pretreated for 30 mins followed by [3H]-neurotensin addition after 6 hrs measured for 360 secs by SPA
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 141.17, ALogP 1.34, HBA 3, HBD 0, PSA 38.66, QED 0.54
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1
InChIKey: HLORDHXETANDSK-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 394.48, ALogP 4.15, HBA 3, HBD 4, PSA 79.18, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CCC1CC2Oc1ncnc(Nc2ccc(S(C)(=O)=O)cc2F)c1[N+](=O)[O-]
InChIKey: JOSPAOMJZOISPJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP stimulation measured after 60 mins by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.57, ALogP 3.84, HBA 10, HBD 1, PSA 153.86, QED 0.42
Compound (SMILES): C[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1
InChIKey: DARLYICVLXBOGY-CPCISQLKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR after 3 hrs
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 250.69, ALogP 1.7, HBA 3, HBD 1, PSA 64.33, QED 0.83
Compound (SMILES): COc1cc(C)ccc1COc1ccc2c(c1)CCC(CN1CC(C(=O)O)C1)=C2C
InChIKey: QAOPHRIHKNANPQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.51, ALogP 4.32, HBA 4, HBD 1, PSA 59, QED 0.74
Compound (SMILES): CC(=O)N1CC2(C1)CN(c1ccc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc1)C2
InChIKey: PAFJVDKCJYNSTF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expressed in baculovirus-infected insect cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 648.77, ALogP 3.33, HBA 10, HBD 2, PSA 128.83, QED 0.33
Compound (SMILES): C[C@]1(/C=C/c2ccc(-c3cccc(F)c3)cn2)[C@H]2CC[C@@H]3COC(=O)[C@H]3[C@]2(C)CC[C@@H]1O
InChIKey: LYJUBJIYZZMYST-PHNZPVSNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 435.54, ALogP 5.27, HBA 4, HBD 1, PSA 59.42, QED 0.67
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCN(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1
InChIKey: YGMAKEOYVILHTA-XNTDXEJSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of recombinant human ERG expressed in HEK293 cells after 9 mins by patch clamp method
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 440.55, ALogP 4.19, HBA 4, HBD 2, PSA 78.67, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)ccc1C
InChIKey: YTIWDAUDJMCXOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding Assay: DiscoverX binding assays were performed according to published methods (Fabian et al., Nat. Biotechnol. 23, 329-36 (2005); Davis et al., Nat. Biotechnol. 29, 1046-51 (2011)). Compounds that bind an active site of a protein (e.g., a kinase, such as BMX, BLK, BTK, JAK3, EGFR(T790M), ITK, TEC, mTOR, or mTORC1) and directly (sterically) or indirectly (allosterically) prevent protein binding to the immobilized ligand, will reduce the amount of protein captured on a solid support. Conversely, compounds that do not bind the protein have no effect on the amount of protein captured on the solid support. Screening hits are identified by measuring the amount of protein captured in test versus control samples by using a quantitative, precise, and ultra-sensitive qPCR method that detects the associated DNA label. In a similar manner, dissociation constants (Kd's) for compound-protein interactions are calculated by measuring the amount of protein captured on the solid support as a function of the test compound concentration.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 482.54, ALogP 6.19, HBA 5, HBD 1, PSA 76.88, QED 0.24
Compound (SMILES): Cn1c(=O)c2[nH]c(N3CCN(c4ccccc4O)CC3)nc2n(C)c1=O
InChIKey: BSQJIYIHZKBKQD-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 356.39, ALogP -0.01, HBA 8, HBD 2, PSA 99.39, QED 0.67
Compound (SMILES): Cl.N=C(N)N1CCC[C@H]1Cc1nc(-c2ccc(Nc3nc(-c4ccc(F)c(C(F)(F)F)c4)cs3)cc2)no1
InChIKey: IRMBCPPSMVZXOT-NTISSMGPSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant human SPHK1 using sphingosine as substrate after 30 mins in presence of gamma-[32P]-ATP by liquid scintillation counting
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 531.54, ALogP 5.66, HBA 7, HBD 3, PSA 116.95, QED 0.17
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC2CCN(Cc3ccccc3)CC2)cc1O
InChIKey: MFNJKIVBELXJHP-CSKARUKUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured at 12 secs interval for 5 mins by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.47, ALogP 3.87, HBA 5, HBD 1, PSA 59, QED 0.58
Compound (SMILES): Cc1cccc(-c2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)nc2)c1
InChIKey: IHFSAWMMWMGJNC-FQEVSTJZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 349.44, ALogP 2.71, HBA 6, HBD 1, PSA 62.64, QED 0.9
Compound (SMILES): Cc1ncc(CNC(=O)c2cnc(CNS(=O)(=O)c3ccc(F)c(F)c3)c(C)n2)s1
InChIKey: GZXSPNTWOSSNMG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Negative allosteric modulation of human GluN1/GluN2A expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 453.5, ALogP 2.24, HBA 7, HBD 2, PSA 113.94, QED 0.57
Compound (SMILES): CC1CCCC1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)C)c1O
InChIKey: PZIWNZKMZJYCNO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 374.89, ALogP 3.54, HBA 4, HBD 3, PSA 95.5, QED 0.7
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1c(F)c2ccccc2n1CCCCCO
InChIKey: LZIQMZLSUFZQMT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 398.52, ALogP 4.64, HBA 3, HBD 2, PSA 54.26, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2cccc(Nc3cc(-c4c(-c5ccc(F)cc5)nc(SC)n4C)ccn3)c2)c1C
InChIKey: JXIRXFNFPFUNQQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant 6x-His-tagged JNK3 (39 to 402 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as reduction in ATF2 phosphorylation measured after 50 mins by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 592.7, ALogP 7.44, HBA 7, HBD 3, PSA 100.94, QED 0.12
Compound (SMILES): OCCNCc1c(OCc2ccccc2F)ccc2ccccc12
InChIKey: ZKYDMIUMCJOIHQ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 325.38, ALogP 3.64, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): O=C1C=C(Oc2ccc(I)cc2)c2ccccc2C1=O
InChIKey: MAYNTTXPWGCILG-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal CES2 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interval for 5 mins
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 376.15, ALogP 3.48, HBA 3, HBD 0, PSA 43.37, QED 0.6
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: RZZNZDMLTCYDIL-OAHLLOKOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 390.45, ALogP 1.59, HBA 7, HBD 0, PSA 84.22, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)CCc1ccc(NC(=O)C2CCCCC2)cc1
InChIKey: RYHTZWACURSWJM-NTEUORMPSA-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 393.48, ALogP 4.83, HBA 4, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): CCOc1ccc(Cc2cc([C@]34OC[C@](OCC#N)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIKey: QJDCUPNVOAMJFF-HPAIXVDQSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as decrease in uptake of [14C]AMG after 120 mins by TopCount method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 461.9, ALogP 1.86, HBA 8, HBD 3, PSA 121.4, QED 0.57
Compound (SMILES): OB(O)c1ccc2cc[nH]c2c1
InChIKey: ZVMHOIWRCCZGPZ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of full length human C-terminal 6-His-tagged ATXbeta using FS-3 as substrate preincubated for 20 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 160.97
Compound (SMILES): CC1(C)Oc2cc(C#Cc3cc(F)ccc3C(F)(F)F)ccc2-c2[nH]c(-c3c(F)cccc3Cl)nc21
InChIKey: CLBDPMKFAMDXPE-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 = 705.7 nM (pChEMBL 6.150000095367432)
Descriptors: MW 514.88, ALogP 7.72, HBA 2, HBD 1, PSA 37.91, QED 0.21
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2ccc(O)c(O)c2)c2c(n[nH]c2C)O3)cc1
InChIKey: SRKUBRUYOHRUAH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 417.43, ALogP 3.96, HBA 8, HBD 4, PSA 125.41, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCOC[C@]3(C)C(=O)NO)cc2)c2ccccc2n1
InChIKey: AKDFMUYQSXECQD-VWNXMTODSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 485.56, ALogP 2.7, HBA 7, HBD 3, PSA 126.85, QED 0.35
Compound (SMILES): CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(Cl)cc4)ccc3C)CC2)ncn1
InChIKey: SCGQHZQYAJLLJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 435.92, ALogP 4.4, HBA 5, HBD 3, PSA 96.01, QED 0.53
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(OCc2ccc(C(F)(F)F)cc2)c1
InChIKey: GWSUJPDEYCIYNH-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 323.27, ALogP 4.53, HBA 3, HBD 0, PSA 52.37, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1c(O)cc(O)cc1O
InChIKey: DCSUYOIYDKRKIC-DHZHZOJOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 362.38, ALogP 4.28, HBA 5, HBD 3, PSA 86.99, QED 0.45
Compound (SMILES): O=C(Nc1ccc2nc([S@+]([O-])Cc3ccc(Cl)cc3)sc2c1)c1ccccc1C(=O)N1CCOCC1
InChIKey: NFSIXUUHGXFBGJ-PSXMRANNSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Antagonist activity at HA tagged GPR35a (unknown origin) expressed in human U2OS cells co-expressing GFP-fused beta arrestin-2 assessed as inhibition of zaprinast induced effect
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 540.07, ALogP 4.98, HBA 6, HBD 1, PSA 94.59, QED 0.35
Compound (SMILES): CC(C)Nc1nc(N[C@H]2CC[C@H](NC(=O)C3CCCN(C)C3)CC2)c2cc(-c3cccc(F)c3)ccc2n1
InChIKey: VEJXSBFLGYCHBD-XKGKZCFJSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in intracellular cGMP accumulation after 30 mins in presence of 1-methyl-3-isobutylxanthine by radioimmunoassay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 518.68, ALogP 5.44, HBA 6, HBD 3, PSA 82.18, QED 0.39
Compound (SMILES): CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(C)c1=O
InChIKey: QLZFJKARKMBSGT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 415.53, ALogP 3.93, HBA 5, HBD 3, PSA 100.43, QED 0.38
Compound (SMILES): COc1ccc(C2COc3c(ccc(O)c3CC=C(C)C)C2=O)c(O)c1
InChIKey: KNLHULLBWJHEPQ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) using L-tyrosine as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 354.4, ALogP 3.97, HBA 5, HBD 2, PSA 75.99, QED 0.81
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccc(C#N)cc3)cc2NC1=O
InChIKey: TVYDHLWDNYMXLG-XMMPIXPASA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs followed by C12-iE-DAP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 585.62, ALogP 3.58, HBA 9, HBD 3, PSA 159.09, QED 0.29
Compound (SMILES): CN1CC2C(=O)N(c3ccc(F)cc3)C(=O)C2C12C(=O)c1ccccc1C2=O
InChIKey: OJSWZSFTMYFVQV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by spectrophotometric analysis
Measurement: IC50 = 50120 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.36, ALogP 1.69, HBA 5, HBD 0, PSA 74.76, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1cnc2c(F)c(Cl)ccc2c1-c1ccc(Cl)cc1
InChIKey: UJHOFFOLNQULBJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebrocortical membranes after 60 mins
Measurement: Ki = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 450.29, ALogP 6.32, HBA 3, HBD 0, PSA 47.03, QED 0.34
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cccc(F)c4)cc23)CC[C@]1(C)N
InChIKey: AQNUEEWHZSHOAU-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 395.48, ALogP 3.56, HBA 5, HBD 3, PSA 98.44, QED 0.63
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2F)s1)c1cccc(O)c1F
InChIKey: SUEISJJCGKNMTK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence of NADH by RP-HPLC method
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 334.32, ALogP 4.77, HBA 3, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): CCc1[nH]nc2c1C(c1cc(-c3ccc(S(=O)(=O)N(C)C)s3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: VUZXGRFDLHBDHA-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 565.64, ALogP 5, HBA 7, HBD 2, PSA 125.1, QED 0.43
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: JTZWTKLEXMYEMU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 1108 nM (pChEMBL 5.960000038146973)
Descriptors: MW 436.59, ALogP 3.81, HBA 9, HBD 3, PSA 90.89, QED 0.54
Compound (SMILES): Cl.Clc1c2ccccc2cc2c(-c3ccccc3)c3ccccc3nc12
InChIKey: RHHPMSVINDSVJL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]E2 from GST-fused ERalpha-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 1681 nM (pChEMBL 5.769999980926514)
Descriptors: MW 339.83, ALogP 6.86, HBA 1, HBD 0, PSA 12.89, QED 0.3
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(CCCN(C)C)cc1)n2CCN1CCOCC1
InChIKey: UHLXDTJEXSEWGV-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 515.7, ALogP 4.92, HBA 7, HBD 0, PSA 59.56, QED 0.28
Compound (SMILES): COc1nn(CC(N)=O)c2ncnc(NS(=O)(=O)c3cccc(Cl)c3Cl)c12
InChIKey: OIAUASFAFVUJLY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 431.26, ALogP 1.43, HBA 8, HBD 2, PSA 142.09, QED 0.6
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)n2cc(CN3CCN(C)CC3)c3c(Cl)cccc32)cc1
InChIKey: VAOLXTMEKJDVDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 446.02, ALogP 4.4, HBA 5, HBD 0, PSA 45.55, QED 0.58
Compound (SMILES): CCCn1c(=O)c(-c2cccc([N+](=O)[O-])c2)nc2ccccc21
InChIKey: VQOJQPPPGXGVNE-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 = 177 nM (pChEMBL 6.75)
Descriptors: MW 309.33, ALogP 3.38, HBA 5, HBD 0, PSA 78.03, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: MMIJPXPCSOHADN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT 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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 746.91, ALogP 7.47, HBA 8, HBD 3, PSA 142.08, QED 0.16
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(-c4cnco4)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: XHWPSFKZEOYPJH-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 474.45, ALogP 2.06, HBA 7, HBD 2, PSA 119.22, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)[C@@H](N)CCC(=O)OC(C)(C)C)ccc2C)C3)ccc1C
InChIKey: YLJLFBZDNXSGMV-DEOSSOPVSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 628.73, ALogP 4.93, HBA 9, HBD 4, PSA 171.88, QED 0.18
Compound (SMILES): COc1ccc2nc(CNC(=O)c3ccc(-c4cnccc4OCC4CCNCC4)cc3)[nH]c2c1
InChIKey: WDTZIGXFNUJFSH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 471.56, ALogP 3.94, HBA 6, HBD 3, PSA 101.16, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]c3nccc(-c4[nH]c(CCCO)nc4-c4ccc(F)cc4)c23)c1
InChIKey: WUDIBRLHJBOEBA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR ( 668 to 1210 residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 481.53, ALogP 5.48, HBA 4, HBD 4, PSA 106.69, QED 0.22
Compound (SMILES): O=C(c1cc(-c2ccc(O)cc2)n(CCc2ccccc2)n1)N1CCC(Cc2ccccc2)CC1
InChIKey: WACVGQXRIZYNNP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using 4-NPA as substrate after 30 mins by colorimetric analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 465.6, ALogP 5.59, HBA 4, HBD 1, PSA 58.36, QED 0.39
Compound (SMILES): CNc1nc(C#Cc2ccc(Br)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)OC)C[C@H]12
InChIKey: RJBNRAHSRNPIGX-AQPYCOETSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in HEK293T cells pre-incubated for 10 mins before radioligand addition and measured 90 mins after radioligand addition by micro beta scintillation counting analysis relative to control
Measurement: Ki = 8.56 nM (pChEMBL 8.069999694824219)
Descriptors: MW 504.37, ALogP 1.55, HBA 10, HBD 3, PSA 122.39, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](Sc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: DIUIGEYUVKCEAG-MJPVMZQBSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 647.1 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1244.26