lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)C2CCN(C(=O)OCc3cc(Cl)cc(Cl)c3)CC2)cc1
InChIKey: QTEUEHCBKPPFLJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ENPP2 using bis-pNPP as substrate measured every 10 secs for 10 mins by spectrophotometric assay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 465.33, ALogP 4.61, HBA 4, HBD 2, PSA 95.94, QED 0.65
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2cccnc2)cc1
InChIKey: OXFAXELVJVNKDF-RUZDIDTESA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 511.97, ALogP 4.59, HBA 5, HBD 2, PSA 104.29, QED 0.39
Compound (SMILES): CCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ccn3)cn2)CC1
InChIKey: DIJLSYRZXZRGJF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 488.62, ALogP 4.8, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): O=C1CCc2cc(OCCN3CCCCC3)ccc21
InChIKey: XNUGKQSHNAGXAF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human H3R expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 259.35, ALogP 2.68, HBA 3, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2)CC1)c1ccccc1Br
InChIKey: TTXUQBWLXULOAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 439.38, ALogP 3.27, HBA 4, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): O=C(c1ccccc1)N1CCC(N2CCc3ccccc3C(O)C2)CC1
InChIKey: PTSAIMNAHINXFZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.46, ALogP 2.88, HBA 3, HBD 1, PSA 43.78, QED 0.91
Compound (SMILES): C[C@@H]1SC(c2ccccc2)=N[C@@H]1Cc1c[nH]cn1
InChIKey: OFXSSUCHCSBXFS-GXFFZTMASA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human 5-HT1D receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 257.36, ALogP 2.9, HBA 3, HBD 1, PSA 41.04, QED 0.92
Compound (SMILES): COCOc1ccccc1[C@H]1C=C(CC/C=C(\C)CCC=C(C)C)C(=O)O1
InChIKey: OUAIPWIQMRYJLC-OJHVLRHSSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomal HMG-CoA reductase by colorimetric method
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.49, ALogP 5.67, HBA 4, HBD 0, PSA 44.76, QED 0.3
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccc(C(C)(C)C)cc2)OC1=O
InChIKey: LKUMSNIZHCXTOE-QNJILJPISA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomal HMG-CoA reductase by colorimetric method
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 366.55, ALogP 6.98, HBA 2, HBD 0, PSA 26.3, QED 0.38
Compound (SMILES): O=[N+]([O-])c1ccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccccc2)cc1
InChIKey: IEVULEXMSQZDMG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate measured after 60 mins by time-resolved fluorescence quenching assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 501.56, ALogP 4.96, HBA 6, HBD 1, PSA 105.68, QED 0.24
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C(=O)NNC(=O)c3ccccc3F)ccc21
InChIKey: ZWUSYPRYLUUDAJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 71380 nM (pChEMBL 4.150000095367432)
Descriptors: MW 479.53, ALogP 4.16, HBA 4, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): CCOC(=O)CNP(=O)(CC/C=C(\C)CO)Oc1ccccc1
InChIKey: SLAPQSNZDWCBOC-RIYZIHGNSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human PBMC assessed as stimulation of Vgamma9 Vdelta2 T cells incubated for 3 days and measured after 11 days post compound removal by flow cytometry
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 341.34, ALogP 2.74, HBA 5, HBD 2, PSA 84.86, QED 0.39
Compound (SMILES): CC(C)C1CCCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
InChIKey: CDYWHQTYQFZHCV-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 400.47, ALogP 4.33, HBA 3, HBD 1, PSA 45.47, QED 0.69
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]c(-c4ccccc4)cc3c2)cnc1Cl)c1ccccc1
InChIKey: DMQCVFMPGGBPND-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length His-tagged human PI3K p110gamma expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 460.95, ALogP 5.75, HBA 4, HBD 2, PSA 87.74, QED 0.33
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCOc1ccc(S(N)(=O)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: URSSZOMTJAECIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 570.07, ALogP 4.08, HBA 7, HBD 2, PSA 129.72, QED 0.28
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c(O)c1
InChIKey: FOJYGQPNPPVZOM-WLCYWKCBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 91.83 nM (pChEMBL 7.039999961853027)
Descriptors: MW 416.47, ALogP 3.11, HBA 5, HBD 3, PSA 76.96, QED 0.43
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(-c2ccccc2F)c(C2CC2)c1Br
InChIKey: SQUNSKHKMIEJHJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 512.3, ALogP 5.52, HBA 4, HBD 1, PSA 56.15, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)c(C)c1
InChIKey: AGXLYDHFSKEGCV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 363.46, ALogP 3.89, HBA 3, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(NC(=O)CCc2ccccc2)cc1
InChIKey: IJDAKQCRDGXBIO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 358.49, ALogP 4.89, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): CCCCc1cc(-c2ccoc2)nc(N2CCN(C)CC2)n1
InChIKey: HLPZIBGYIXVOLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 300.41, ALogP 2.83, HBA 5, HBD 0, PSA 45.4, QED 0.85
Compound (SMILES): CN1C(=O)C(=NN(c2ccccc2)c2ccccc2)c2ccccc21
InChIKey: GBHDVBKJGALDHX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 327.39, ALogP 4.21, HBA 3, HBD 0, PSA 35.91, QED 0.68
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cn(C)nc5C#N)ncc34)nn2C2CCOCC2)C1
InChIKey: CIFDKAKCZSECHS-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 481.56, ALogP 3.63, HBA 8, HBD 0, PSA 101.86, QED 0.44
Compound (SMILES): C[C@H](O)[C@@H](CCc1cccc(-c2ccccn2)c1)n1cnc2c(N)ncnc21
InChIKey: QJEYEFSOLHHNOG-KBXCAEBGSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 374.45, ALogP 3.03, HBA 7, HBD 2, PSA 102.74, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C(O)CN(CCCc1ccccc1)CC2
InChIKey: XMRXQKGLHQPYKW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 326.4, ALogP 3.12, HBA 4, HBD 1, PSA 66.61, QED 0.68
Compound (SMILES): Cn1cnc(-c2cnc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)c1
InChIKey: XBJKLAZNUXEFFR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA in human U2OS cells assessed as inhibition of beta-NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by beta-NGF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 503.48, ALogP 3.09, HBA 7, HBD 1, PSA 112.57, QED 0.53
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(Cl)cc3)n2)cc1
InChIKey: VKVABISVWJMPRR-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 368.87, ALogP 3.83, HBA 4, HBD 1, PSA 50.16, QED 0.72
Compound (SMILES): COc1cc(CN2CCN(c3ncccn3)CC2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: GQQJTGWOFGIYNC-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in influenza A virus (A/Puerto Rico/8/1934(H1N1)) pre-incubated for 30 mins before NA-Star substrate addition for 30 mins by luminescence based assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 498.56, ALogP 2.91, HBA 8, HBD 1, PSA 84.06, QED 0.43
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(NS(C)(=O)=O)CC2)n1
InChIKey: FSGCPCNEYHITDA-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 538.58, ALogP 1.51, HBA 11, HBD 1, PSA 127.6, QED 0.47
Compound (SMILES): Cc1ccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccccc2)cc1
InChIKey: CFOJESBCSXQWGL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate measured after 60 mins by time-resolved fluorescence quenching assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 470.59, ALogP 5.36, HBA 4, HBD 1, PSA 62.54, QED 0.35
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccccc5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: KICVUDSTIPHJRJ-FCQBLWMMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in insect cells after 24 hrs by scintillation proximity assay
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 511.61, ALogP 3.59, HBA 5, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): CN1CCN(c2nc(Nc3ccc(Br)cc3)c3ncn(C4CCCCO4)c3n2)CC1
InChIKey: WFNMWRGFFJQDTH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 4207 nM (pChEMBL 5.380000114440918)
Descriptors: MW 472.39, ALogP 3.78, HBA 8, HBD 1, PSA 71.34, QED 0.62
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCc1ccnc(NCCN)c1
InChIKey: JELMYIYAEJJBDJ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 511.7, ALogP 3.74, HBA 8, HBD 4, PSA 111.28, QED 0.18
Compound (SMILES): CCn1cc(NC(=O)Cn2ccc(-c3ccccn3)n2)cn1
InChIKey: FZGFUDGRUQOTPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of full-length GST-tagged mouse BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 296.33, ALogP 1.8, HBA 6, HBD 1, PSA 77.63, QED 0.78
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2c(-c3cccs3)nc3c(Br)cc(Br)cn23)cc1
InChIKey: UEVAWVLUFSBGAY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3 expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 549.29, ALogP 7.02, HBA 5, HBD 1, PSA 55.63, QED 0.25
Compound (SMILES): CC(C)[C@@H]1N=C(c2ccccc2)c2ccc(Cl)cc2NC1=S
InChIKey: NSFPCSFNPMVYPF-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 328.87, ALogP 4.95, HBA 2, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc3nc(Nc4c(Cl)cncc4Cl)[nH]c23)O1
InChIKey: BOQNBZOMARKVJO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 554.33, ALogP 7.13, HBA 5, HBD 3, PSA 91.93, QED 0.23
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)C(C)C2)cc1
InChIKey: KZIBRANFIUFCCY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 399.48, ALogP 2.42, HBA 8, HBD 2, PSA 109.5, QED 0.7
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](C(=O)NCC(Cc2ccccc2)N2CCC(O)(C(F)(F)F)CC2)CC1
InChIKey: GVIRLSFIPFVKML-HZAYCCFMSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 at holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 468.6, ALogP 4.96, HBA 3, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): C[C@@H]1CC(=O)[C@H](O)[C@]2(O)[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]2O
InChIKey: PHPRMYZBBHLQAM-SXCZTZLJSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using PHOME as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 576.73, ALogP 1.45, HBA 9, HBD 6, PSA 156.91, QED 0.27
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C(=O)O)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: RCOMNCICXWMEBP-BDCFQSRGSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of biotinylated consensus sequence binding to NF-kB p65 in human HeLa nuclear extracts after 3 hrs by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 500.72, ALogP 6.24, HBA 4, HBD 2, PSA 83.83, QED 0.35
Compound (SMILES): CCC1CN(Cc2ccccc2)c2cc(-c3cncnc3)ccc2N1C(C)=O
InChIKey: DNPDFQOIMWICRC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 372.47, ALogP 4.3, HBA 4, HBD 0, PSA 49.33, QED 0.69
Compound (SMILES): N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccc(CN2CCCCC2)cc1
InChIKey: DFMCFJUTCGNAEN-LHLOQNFPSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant full length EPAC1 (unknown origin) assessed as inhibition of cAMP-mediated Rap1b-BODIPY GDP nucleotide exchange activity
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 415.32, ALogP 5.15, HBA 5, HBD 1, PSA 68.49, QED 0.4
Compound (SMILES): Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: FMFICLPRPLIGQB-UHFFFAOYSA-N
Target: Putative silent information regulator 2 (SINGLE PROTEIN), Leishmania infantum
UniProt: A0A6L0XH39
Assay: Inhibition of N-terminal His6-tagged recombinant Leishmania infantum SIR2RP1 expressed in Escherichia coli in presence of NAD+ by fluorimetric method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 548.64, ALogP 4.23, HBA 6, HBD 2, PSA 98.82, QED 0.2
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]ncc3c2)cnc1Cl)c1ccccc1
InChIKey: VFNUYVJFDQOTNJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 385.84, ALogP 3.47, HBA 5, HBD 2, PSA 100.63, QED 0.52
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4Cl)n3)cc2)c1C
InChIKey: LVQNVBAEMYBEOA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 490.37, ALogP 5.6, HBA 7, HBD 2, PSA 110.01, QED 0.36
Compound (SMILES): N#Cc1ccccc1COc1cccc2onc(Nc3cccnc3)c12
InChIKey: PPBKBBCJJSTIMP-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 342.36, ALogP 4.42, HBA 6, HBD 1, PSA 83.97, QED 0.58
Compound (SMILES): CC(C)=CCC/C(C)=C\CCn1cc(CC(C)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: YBGYJINSIKVFSV-VWHRHGOESA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using FPP as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in presence of [14C]-IPP by liquid scintillation counting method
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 421.37, ALogP 2.98, HBA 5, HBD 4, PSA 145.77, QED 0.33
Compound (SMILES): CCOC(=O)C1=C(CN2CCSCC2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIKey: HKTJWPRYRKBNKO-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 481.02, ALogP 3.89, HBA 8, HBD 1, PSA 66.82, QED 0.63
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc(C(C)(C)C)cc2)N(C)C(=O)c2cc(O)no2)cc1
InChIKey: MMFHAQQUKUKHTO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 437.5, ALogP 4.14, HBA 6, HBD 2, PSA 104.9, QED 0.6
Compound (SMILES): Cc1[nH]c2cccnc2c1CC(=O)NCC(=O)Nc1onc(-c2ccccc2)c1C
InChIKey: VHGMORCMXIFAJG-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 403.44, ALogP 3.13, HBA 5, HBD 3, PSA 112.91, QED 0.46
Compound (SMILES): CN(CCCO)c1nc(Nc2ccc(F)cc2)nc2cnc(Nc3ccc(N4CCC(N(C)C)CC4)cn3)cc12
InChIKey: BGONFSAQFIVIRD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR L858R/T790M/C797S mutant (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 545.67, ALogP 4.4, HBA 10, HBD 3, PSA 105.57, QED 0.27
Compound (SMILES): Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc(-c2cccc(N3CCc4cc(C5CC5)ccc4C3=O)c2CO)n1
InChIKey: DWNXPORGPDDUSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 563.66, ALogP 4.27, HBA 9, HBD 3, PSA 129.73, QED 0.3
Compound (SMILES): Cc1nnc2sc(C(=O)N3CC(F)(c4cccc(F)c4)C3)c(N)c2c1C
InChIKey: TYUOZIKLBHKFBG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 374.42, ALogP 3.35, HBA 5, HBD 1, PSA 72.11, QED 0.75
Compound (SMILES): O=C1N(c2ccc(C(F)(F)F)cc2)CCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: GWYLJLKVVXHGKX-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of Nox4 in HASMCs assessed as reduction in TGFbeta-induced increase in smooth muscle alpha actin level pretreated for 30 mins followed by TGFbeta stimulation after 24 hrs by Western blot analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 402.37, ALogP 3.87, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)cc4F)ccc3OCC)nc12
InChIKey: GQTBRXQKYSJCQL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 479.51, ALogP 3.52, HBA 7, HBD 3, PSA 122.13, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: JSHLVPHPAJFVPY-IXSVIWPTSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nAChR nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1531.85
Compound (SMILES): Cc1cc(=O)n(-c2ccc(Br)cc2F)nc1C(=O)Nc1ccc(Oc2ncnc3ccsc23)c(F)c1
InChIKey: GHYVXGWBOONFHO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 570.38, ALogP 5.63, HBA 8, HBD 1, PSA 99, QED 0.29
Compound (SMILES): COc1cccc(-c2c(C(=O)O)noc2-c2ccccc2)c1
InChIKey: IFIXRFLNGXKSSE-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Rv His-tagged ptpB expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 295.29, ALogP 3.72, HBA 4, HBD 1, PSA 72.56, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(/C=N/NC(=O)c2ccc(O)c(O)c2)cc1
InChIKey: IGADSXFHRVMFOA-YBFXNURJSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Partial agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 312.37, ALogP 3.16, HBA 4, HBD 3, PSA 81.92, QED 0.46
Compound (SMILES): COc1ccccc1C1NCCOC1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: SBDKQPIIGWPUDN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 484.51, ALogP 2.69, HBA 9, HBD 2, PSA 111.67, QED 0.53
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)NNC(=S)NC45CC6CC(CC(C6)C4)C5)cc23)c2c[nH]c3ccc(C(=O)NNC(=S)NC45CC6CC(CC(C6)C4)C5)cc23)cc1
InChIKey: GIWDZTXMGZHDRM-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production using urea as substrate after 15 mins by indophenol method
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 839.15, ALogP 8.29, HBA 4, HBD 8, PSA 137.9, QED 0.06
Compound (SMILES): CC(C)(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1)C(=O)O
InChIKey: FFAAEZPNESRLLN-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 421.38, ALogP 3.68, HBA 5, HBD 2, PSA 107.44, QED 0.63
Compound (SMILES): C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3cnc(OC(F)F)cn3)cs2)CO1
InChIKey: DVDAZKKMTJRHDZ-GSRNSYJJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 456.5, ALogP 2.47, HBA 10, HBD 2, PSA 124.61, QED 0.7
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(C3(S(=O)(=O)c4cccc(F)c4)CC3)nc(N3CCOCC3)n2)cn1
InChIKey: LESWEGHJBSSCQS-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 523.51, ALogP 3.58, HBA 8, HBD 1, PSA 111.3, QED 0.51
Compound (SMILES): COC(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: OFGIBWCLPDGDIF-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 422.36, ALogP 3.27, HBA 5, HBD 2, PSA 103.78, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: YVPKUQXFWSBOBB-XDHOZWIPSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 296.37, ALogP 3.45, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)cn1
InChIKey: XAJRDFVVIXWATE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA in human U2OS cells assessed as inhibition of beta-NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by beta-NGF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 502.49, ALogP 3.7, HBA 6, HBD 1, PSA 99.68, QED 0.53
Compound (SMILES): COc1nc2ccc(C(O)(c3cnnn3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIKey: DPALWDIXSPZKOA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1635 residues) expressed in Escherichia coli by thermofluor assay
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 555.04, ALogP 4.13, HBA 10, HBD 1, PSA 108.7, QED 0.32
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCNCC2)cc(=O)n2nccc12
InChIKey: AMLAVNFTULBNSG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant human DPP9 using H-Gly-Pro-AMC as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 0.83, HBA 7, HBD 1, PSA 78.36, QED 0.77
Compound (SMILES): Cc1ccc(C(N)=O)cn1
InChIKey: IJXDURUAYOKSIS-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT at 30 uM preincubated for 30 mins followed by nicotinamide substrate and SAM addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 136.15, ALogP 0.49, HBA 2, HBD 1, PSA 55.98, QED 0.61
Compound (SMILES): CNC(=O)c1ccc(-c2cc(C(=O)[O-])cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1.[Na+]
InChIKey: KVZHVEWKEBSCQC-UHFFFAOYSA-M
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 466.42, ALogP 4.68, HBA 5, HBD 2, PSA 97.11, QED 0.45
Compound (SMILES): Cc1cc(Br)cc(C)c1Oc1cnc(N)c(Nc2ccc(C#N)cc2)c1
InChIKey: LCBWWHFPKZSRIR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 assessed as reduction in biotin-dUTP incorporation incubated for 40 mins using poly(rA) template and oligo(dT)16 primer by picogreen dye based spectrofluorometry
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 409.29, ALogP 5.45, HBA 5, HBD 2, PSA 83.96, QED 0.6
Compound (SMILES): NC(=O)c1ccc(CCCCCC(=O)N2CCOC2=O)cc1
InChIKey: QHCJIIZMFCXPAO-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 304.35, ALogP 1.87, HBA 4, HBD 1, PSA 89.7, QED 0.78
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cc(NC(=O)c4cc(C(F)(F)F)ccn4)ccc3C)ccc2n1
InChIKey: RDRRLTKYMVDKDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant C-terminal his6-tagged B-Raf (437 to 765 residues) V600E mutant (unknown origin) catalytic domain expressed in baculovirus infected Sf21 insect cells using biotinylated Mek substrate preincubated for 60 mins measured after 3 hrs by amplified luminescence proximity homogeneous assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 453.42, ALogP 4.93, HBA 5, HBD 2, PSA 88.39, QED 0.46
Compound (SMILES): CCOc1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCC(C(=O)c2ccco2)CC1)[C@@H](C)c1c[nH]c2ccccc12
InChIKey: VXSVFWWBOMJGCW-WKRVVKTRSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR2 expressed in CHO dhfr cell membranes after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 599.73, ALogP 5.64, HBA 6, HBD 3, PSA 119.91, QED 0.19
Compound (SMILES): CNc1ncc(-c2nc(C(=O)NC(=N)N)c(N)nc2N2CCCCCC2)cn1
InChIKey: ZOCYPPGVKUWQHP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured over 15 mins by fluorescence assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 384.45, ALogP 0.56, HBA 9, HBD 5, PSA 171.82, QED 0.37
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(C(=O)N2CCN(C)CC2)c1
InChIKey: BCTIIIQRBLZERR-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) using PPi as substrate
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 424.91, ALogP 1.93, HBA 6, HBD 1, PSA 91.84, QED 0.79
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c1
InChIKey: SJFOFKHJRXMTCK-GQYFIECQSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH activity of human 20S proteasome using Z-LLE-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 1291.66
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1cc(NS(=O)(=O)C2CC2)ccc1F
InChIKey: SGVSRXMTCYVLHU-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid in HBV infected in human HepAD38 cells assessed as reduction in tetracycline-induced cccDNA formation by measuring reduction in HBe antigen secretion after 14 days by ELISA
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 370.35, ALogP 3.26, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): COc1ccc2ncc(C(=O)N3CCN(C(=O)C4CC4)CC3)c(N3CCC(=O)CC3)c2c1
InChIKey: GNXFWEBORXFSCX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 436.51, ALogP 2.11, HBA 6, HBD 0, PSA 83.05, QED 0.73
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N(C)C
InChIKey: AOPORIRPXVMWSL-DEOSSOPVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR receptor expressed in HEK293FT cells assessed as stimulation of calcium release by Aequorin based assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 531.69, ALogP 4.2, HBA 6, HBD 2, PSA 85.74, QED 0.49
Compound (SMILES): CC1(C)Cc2c(c(C(=O)NCC3CC3)cc3nc(Nc4c(Cl)cncc4Cl)[nH]c23)O1
InChIKey: UBTGWOVUNVSZFI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 446.34, ALogP 4.86, HBA 5, HBD 3, PSA 91.93, QED 0.52
Compound (SMILES): CC(N)B1OC(C)(C)C(C)(C)O1
InChIKey: FOTALVKQMXVWDC-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition of LAP (unknown origin)
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 171.05
Compound (SMILES): C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2cccs2)CO1
InChIKey: XHKFJNRNJSGHFB-AUTRQRHGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for overnight by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 268.41, ALogP 2.43, HBA 5, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C)[C@@H](C)CC
InChIKey: VZDVAJCKWPNISD-WIFDXGDKSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 24280 nM (pChEMBL 4.619999885559082)
Descriptors: MW 848.14, ALogP 1.42, HBA 9, HBD 6, PSA 232.45, QED 0.09
Compound (SMILES): O=C(NCC(Cc1ccc(F)cc1)N1C2CCC1CC(O)(C(F)(F)F)C2)C1(c2ccc(F)cc2)CCCC1
InChIKey: WVSRIYBLNXSMHQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 at holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 536.59, ALogP 5.42, HBA 3, HBD 2, PSA 52.57, QED 0.46
Compound (SMILES): CCCCCCCCCCCCC/C=C/C(=O)N1CCCCC1
InChIKey: VXMNUDFIHMERAX-OBGWFSINSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE assessed as inhibition constant for enzyme inhibitor complex preincubated for 20 mins followed by acetylthiocholine iodide substrate addition and measured for 30 mins at 1 min intervals by Ellman's method
Measurement: Ki = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 321.55, ALogP 6.26, HBA 1, HBD 0, PSA 20.31, QED 0.29
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1C2CCC(O)(CC2)C1C(=O)N[C@H]1CC(=O)OC1O
InChIKey: RTSYLXJCADNYDU-FESHILLLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at 20 times Km after 20 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 523.59, ALogP 1.23, HBA 7, HBD 4, PSA 145.27, QED 0.42
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccccc2N)c2[nH]nc(C(C)C)c2n1
InChIKey: QTTGJROYRLDUFU-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (M1 to L298 residues)/CyclinE1 (M1 to A395 residues) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate by [gamma33P]ATP-based assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 369.47, ALogP 2.85, HBA 7, HBD 5, PSA 124.77, QED 0.39
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5cccc(Cl)c5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: AOSZTAHDEDLTLQ-AZKQZHLXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in insect cells after 24 hrs by scintillation proximity assay
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 546.05, ALogP 4.25, HBA 5, HBD 2, PSA 77.84, QED 0.59
Compound (SMILES): O=Cc1ccc(OCCCCCCCCCCCCCBr)cc1O
InChIKey: YWPOBYAIAYKTCN-UHFFFAOYSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 399.37, ALogP 6.27, HBA 3, HBD 1, PSA 46.53, QED 0.21
Compound (SMILES): COc1cnc2c(c1)c(C(N)=O)nn2-c1cccc(C#C[C@]2(O)CCN(C)C2=O)c1
InChIKey: GWAKKMHJHVKVNT-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs by ADP-MR121 633 tracer based fluorescence polarization assay
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 405.41, ALogP 0.47, HBA 7, HBD 2, PSA 123.57, QED 0.61
Compound (SMILES): O=S(=O)(c1cnc2ccc(-c3cncc(F)c3)nn12)N1CCN(c2ccccn2)CC1
InChIKey: NTWRNIHCEADRKQ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 439.48, ALogP 1.84, HBA 8, HBD 0, PSA 96.59, QED 0.48
Compound (SMILES): O=C(Nc1ncc(Cc2ccc(F)cc2)s1)c1cc2cc(F)ccc2[nH]1
InChIKey: HRRSZXKWSKIFCV-UHFFFAOYSA-N
Target: G-protein coupled estrogen receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99527
Assay: Agonist activity at GPER (unknown origin) expressed in human HL60 cells assessed as increase in cAMP accumulation in presence of IBMX after 15 mins by HTRF assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.4, ALogP 4.75, HBA 3, HBD 2, PSA 57.78, QED 0.55
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C(C)C(N)=O)CC1
InChIKey: RLGHLNGUWWFIOV-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 667.81, ALogP 4.5, HBA 10, HBD 2, PSA 119.34, QED 0.25
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)nc3ccccc32)c1
InChIKey: XNFLXHCISXQPBD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 3B reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 549.03, ALogP 3.21, HBA 8, HBD 2, PSA 150.45, QED 0.36
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccccc2)cc1
InChIKey: TZRAOJUJLIQHRQ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human CDC25A using OMFP as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 464.98, ALogP 5.25, HBA 6, HBD 1, PSA 69.04, QED 0.36