lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncnc(Nc3ccc(S(C)(=O)=O)cc3F)c21
InChIKey: MJPNSSIXNQZYSN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells co-expressing CRE-luciferase incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.6, ALogP 4.37, HBA 8, HBD 1, PSA 106.42, QED 0.56
Compound (SMILES): Cc1cccc(COc2ccccc2-c2nc3cccnc3o2)c1
InChIKey: DGRCQSXRMMBHHK-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of purified SMS2 (unknown origin) pre-incubated for 5 mins followed by DMPC and C6-NBD-ceramide addition and measured after 30 mins by HPLC method
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 316.36, ALogP 4.78, HBA 4, HBD 0, PSA 48.15, QED 0.54
Compound (SMILES): CCC(C)(C)C(=O)NC(C)c1ccccc1
InChIKey: WFQNJMAFGQWTNM-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 219.33, ALogP 3.3, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC1(c2ccc(/C=C/C(=O)NCCC(F)(F)F)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1
InChIKey: IIMNFQHZEPVMPJ-YIXHJXPBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 498.52, ALogP 5.94, HBA 3, HBD 2, PSA 52.57, QED 0.33
Compound (SMILES): FC(F)(F)c1ccc2c(Nc3ccc(Cl)nc3)n[nH]c2c1
InChIKey: GNYBHKXPQGYGCV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 by calcium flux based FLIPR assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.68, ALogP 4.37, HBA 3, HBD 2, PSA 53.6, QED 0.69
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: MVUJMDFBDCYDDH-GNDHHEKASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 978.12, ALogP -0.62, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): COc1ccc(CC(=O)N2CN(c3ccc(N4CCCCC4=O)cc3)C(=O)c3cc(OC)ccc32)c(OC)c1
InChIKey: UYYMZRDLFQEHLB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using substrate S-2765 preincubated for 30 mins followed by substrate addition measured after 20 mins by micro plate reader method
Measurement: IC50 = 1267 nM (pChEMBL 5.900000095367432)
Descriptors: MW 529.59, ALogP 4.42, HBA 6, HBD 0, PSA 88.62, QED 0.45
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2)c1COc1ccc(CCC(=O)O)c(C)c1C
InChIKey: WHVKAGKLTYSWFI-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 399.87, ALogP 5.52, HBA 4, HBD 1, PSA 72.56, QED 0.57
Compound (SMILES): CC(=O)Oc1ccc(CONC(=O)CCC(Cc2ccc(C(=O)O)cc2)C(=O)O)cc1
InChIKey: UTJFFUXJKNKOPT-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of recombinant human glutamate carboxypeptidase 2 (44 to 750 residues) overexpressed in Drosophila Schneider S2 cells using [3H]-NAAG/NAAG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by liquid scintillation counting method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 429.43, ALogP 2.58, HBA 6, HBD 3, PSA 139.23, QED 0.28
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1)C(C)C
InChIKey: QCKBTYGEBCULFF-AREMUKBSSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 550.66, ALogP 3.88, HBA 8, HBD 4, PSA 137.16, QED 0.32
Compound (SMILES): Cc1cc(Oc2cncc(F)c2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: LXFZGMMUMWNUIT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 344.37, ALogP 3.73, HBA 6, HBD 1, PSA 77, QED 0.78
Compound (SMILES): CC1=NN(c2cccc(C(=O)NCC3CC3)c2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)NCC3CC3)c2)o1
InChIKey: YRUGVGYEUQBDGU-MYYYXRDXSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 557.05, ALogP 5.69, HBA 5, HBD 2, PSA 104.01, QED 0.33
Compound (SMILES): COc1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)cc1
InChIKey: QONJMRDWDYXMHN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as inhibition of anti human IgM-induced calcium influx preincubated for 20 mins in dark followed by anti human IgM induction for 8 mins by FLIPR assay
Measurement: IC50 = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 531.59, ALogP 6.72, HBA 5, HBD 2, PSA 80.14, QED 0.25
Compound (SMILES): CO[C@@H]1CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)C)c1O
InChIKey: QZJVBOHJRNIURB-DGCLKSJQSA-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 390.89, ALogP 2.92, HBA 5, HBD 3, PSA 104.73, QED 0.67
Compound (SMILES): CN(C/C=C/c1cccc(Cl)c1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: AHPUIZNCFOMWLJ-ZIKNSQGESA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 654.4 nM (pChEMBL 6.179999828338623)
Descriptors: MW 327.86, ALogP 4.81, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CC(=O)C(Cc1ccc(O)cc1)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: SDPGKQHHCWZZON-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min interval for 3 mins by Ellmans method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 459.59, ALogP 4.58, HBA 5, HBD 3, PSA 91.32, QED 0.31
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1)C(C)C
InChIKey: BDQUYYCUWFQALV-KAODMTDESA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 698.82, ALogP 5.03, HBA 10, HBD 4, PSA 163.46, QED 0.14
Compound (SMILES): O=C(O)CCc1nc2cc(Cl)c(-c3ccccc3)cc2[nH]1
InChIKey: BSERUQHPTMLPAX-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.75, ALogP 3.9, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(Cc2cccc(O)c2)c2ccccc2)cc1
InChIKey: JUBWTOZWHUFTML-XMHGGMMESA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at beta-galactosidase enzyme fragment-fused GPR55 (unknown origin) expressed in CHOK1 cells assessed as increase in N-terminal deletion beta-galactosidase mutant-tagged beta arrestin recruitment measured for 1 sec by chemiluminescence based pathhunter assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 573.7, ALogP 5.32, HBA 6, HBD 3, PSA 107.97, QED 0.18
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCN(C)C
InChIKey: MXBCJMNQGGWMNB-ZRDIBKRKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 340.42, ALogP 3.29, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)/C=C/c1ccc(OC)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: HVILPUWZGGDXAJ-IUYMFKLXSA-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 519.51, ALogP 3.84, HBA 9, HBD 5, PSA 158.69, QED 0.13
Compound (SMILES): CCCCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2cccc(C)c21
InChIKey: DVSOTLUEKKFPOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.47, ALogP 2.58, HBA 5, HBD 1, PSA 73.1, QED 0.81
Compound (SMILES): Cl.c1ccc2c3c([nH]c2c1)C(NC1CCCC1)CCC3
InChIKey: WIRJAFLZHYHIFO-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.38, ALogP 4.08, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): N#Cc1cnn2c3cc(nc12)N1C[C@H](C[C@H]1CO)OCCCCOc1cc(cc2c1NC(=O)CC2)N3
InChIKey: QIZQEWVSJQPVSX-OALUTQOASA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 489.54, ALogP 2.36, HBA 10, HBD 3, PSA 137.04, QED 0.47
Compound (SMILES): COc1cc(CCc2ccc(Nc3c4c(nc5ccccc35)CCCC4)cc2)cc(OC)c1
InChIKey: BOGAHAUMRNNWPE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase isolated from human red blood cells using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins by Ellman's method
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.57, ALogP 6.66, HBA 4, HBD 1, PSA 43.38, QED 0.35
Compound (SMILES): CC(C)CCOc1cc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: GQIOWJPERPRYCC-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 492.66, ALogP 5.34, HBA 4, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): O=C1/C(=C/NCCCO)C(c2ccccc2)=NN1c1nc2ccccc2s1
InChIKey: RQYROBYFFYZJNY-FYWRMAATSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation in presence of 10 uM Zn2+ measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.46, ALogP 2.9, HBA 6, HBD 2, PSA 77.82, QED 0.51
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1
InChIKey: SIQDOIIMXLGZCK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 579.7, ALogP 4.21, HBA 8, HBD 3, PSA 139.26, QED 0.15
Compound (SMILES): N#Cc1cnn2c3cc(nc12)N1CC[C@@H](C1)OC/C=C/COc1cc(cc2c1NC(=O)CC2)N3
InChIKey: SHSPHEVQWJITSP-KROLTMCQSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 457.49, ALogP 2.77, HBA 9, HBD 2, PSA 116.81, QED 0.5
Compound (SMILES): CSCC[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](Cc3ccccc3)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: LPLMZCFHJVRLSY-DTHCQXTISA-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 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 2160.67
Compound (SMILES): O=C(O)CC[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: FTYFIFKVCSOYCK-OAHLLOKOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.34, ALogP 2.71, HBA 3, HBD 2, PSA 78.76, QED 0.91
Compound (SMILES): CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21)NC1COC1
InChIKey: ULQLAFJMRPZCJZ-VOSMRYOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full length BTK (unknown origin) using peptide substrate by capillary elctrophoresis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 596.67, ALogP 4.21, HBA 10, HBD 2, PSA 144.21, QED 0.21
Compound (SMILES): CCCCCNC(c1c(C(=O)OCC)[nH]c2cc(Cl)ccc12)c1nnnn1Cc1ccc(OCc2ccccc2F)cc1
InChIKey: DCQMGZWNCLHCIV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 18140 nM (pChEMBL 4.739999771118164)
Descriptors: MW 605.11, ALogP 6.62, HBA 8, HBD 2, PSA 106.95, QED 0.11
Compound (SMILES): CCNc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1ccc(F)cc1F
InChIKey: NYDNHHGQMFJRTF-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 463.51, ALogP 4.32, HBA 6, HBD 2, PSA 89.43, QED 0.52
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCCCC2Cc2ccccc2)c1
InChIKey: PYVZAYARZDPDGX-SEYXRHQNSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 391.47, ALogP 2.9, HBA 3, HBD 2, PSA 92.5, QED 0.74
Compound (SMILES): COc1ccc(CN/C(=N/C#N)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: RNCGYPCJLFTSSG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 3.43, HBA 3, HBD 2, PSA 69.44, QED 0.48
Compound (SMILES): COc1ccccc1C(c1c(O)ccc2ccccc12)N1CCCC1=O
InChIKey: BNFQMGIRNYEYNM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin) using PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr
Measurement: IC50 >= 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 347.41, ALogP 4.27, HBA 3, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): Cn1ncc(C(=O)N[C@@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)C(=O)NC2(C#N)CC2)n1
InChIKey: MRUMLWFTDYVUFL-LBPRGKRZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 456.81, ALogP 1.88, HBA 7, HBD 2, PSA 121.93, QED 0.66
Compound (SMILES): COc1ncc(-c2ccc3ncc(NC(=O)CN4CCOCC4)c(OC)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: HEZKKOCVINHINX-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate after 1 hr by luminescent kinase-Glo assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 581.63, ALogP 3.52, HBA 9, HBD 2, PSA 131.98, QED 0.3
Compound (SMILES): COc1ccc(N(Nc2ccc(Br)cc2)c2ccccc2N(Nc2ccc(Br)cc2)c2ccccc2OC)cc1
InChIKey: XXWFPQWAIISCBC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES-1 expressed in 293-F cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 30 secs enzyme immunoassay
Measurement: IC50 = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 660.41, ALogP 9.56, HBA 6, HBD 2, PSA 49, QED 0.15
Compound (SMILES): COc1cccc(CNC[C@@H]2C[C@H]2c2cc(F)ccc2OC)c1.Cl
InChIKey: YJYPPXPIOCZZPT-SQQLFYIASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 315.39, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): COc1cccc(CCC(=O)NC[C@H]2N[C@H](CO)[C@H](O)[C@@H]2O)c1
InChIKey: LSOLKJRKNUDSGQ-XOUADPBQSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Inhibition of recombinant human alpha GAL-A using 4-methylumbelliferyl alpha-D-galactopyranoside as substrate at pH 7 after 15 mins by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 324.38, ALogP -1.2, HBA 6, HBD 5, PSA 111.05, QED 0.43
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC12CC3CC(CC(C3)C1)C2)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: BUSBNAUESVLLQC-KWLTVRMTSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 27008 nM (pChEMBL 4.570000171661377)
Descriptors: MW 565.7, ALogP 4.61, HBA 4, HBD 4, PSA 135.51, QED 0.26
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(N(C)C5CCCC5)nc4C)n3)nc2)CC1
InChIKey: GYTNVEDSWNLDQV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 492.65, ALogP 4.09, HBA 9, HBD 1, PSA 90.38, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccn2ccnc2c1
InChIKey: QYDARYJZZAMBOT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT V559D/T670I double mutant (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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 531.58, ALogP 5.06, HBA 5, HBD 1, PSA 52.88, QED 0.37
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: OUEFSOSHCWEGSM-OWIQAHIBSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 782.95, ALogP 1.01, HBA 7, HBD 8, PSA 244.94, QED 0.07
Compound (SMILES): COC(=O)c1cnc2c(SSc3cccc4cc(C(=O)OC)cnc34)cccc2c1
InChIKey: JLZLWBGXQZHQTA-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 436.51, ALogP 5.16, HBA 8, HBD 0, PSA 78.38, QED 0.31
Compound (SMILES): Cc1cccc2cc(C(=O)C3C(=O)CCCC3=O)c(C#N)nc12
InChIKey: YMXIEUOTJWJQSP-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana HPPD expressed in Escherichia coli BL21(DE3) using HPPA as substrate after 10 mins by UV-Vis spectrometric analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 306.32, ALogP 2.54, HBA 5, HBD 0, PSA 87.89, QED 0.63
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]ccc23)CC1
InChIKey: ISZFLCKMTXBORR-XYPYZODXSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 259.36, ALogP 2.24, HBA 4, HBD 2, PSA 56.84, QED 0.89
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)[C@@H]1Cc2cccc3c2n(c(=O)n3CCC)C1
InChIKey: HHDJZPNFXJLNJK-HSZRJFAPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assessed as cAMP inhibition by BRET assay
Measurement: EC50 = 338.1 nM (pChEMBL 6.46999979019165)
Descriptors: MW 487.65, ALogP 4.54, HBA 5, HBD 2, PSA 75.06, QED 0.31
Compound (SMILES): COc1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1
InChIKey: VLCDNPCLMBNFQY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 353.81, ALogP 5.05, HBA 3, HBD 2, PSA 63.25, QED 0.69
Compound (SMILES): Nc1c2c(nc3c1C(c1ccncc1)c1ccc4cccnc4c1O3)CCCC2
InChIKey: DWKQDQAQKPRZEX-UHFFFAOYSA-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 after 15 mins by spectrophotometry based Ellman method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 380.45, ALogP 4.77, HBA 5, HBD 1, PSA 73.92, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(Cl)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: PHEWDXYTRTUNJV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 325.15, ALogP 3.36, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIKey: UMNVUXFHBUOTGS-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 361.41, ALogP 3.24, HBA 4, HBD 4, PSA 109.14, QED 0.52
Compound (SMILES): O=C(O)c1cnc2c(SSc3cccc4cc(C(=O)O)cnc34)cccc2c1
InChIKey: RCYABFBTLSDRIP-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 408.46, ALogP 4.98, HBA 6, HBD 2, PSA 100.38, QED 0.45
Compound (SMILES): CCN(CC)CCN(C(=O)c1ccc(O)cc1O)c1ccc(OC)cc1
InChIKey: CASJAXHLGJLYGN-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of fluorescein-labelled VER160364 binding to PDHK2 (unknown origin) after 90 mins by fluorescence polarization assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 358.44, ALogP 3.1, HBA 5, HBD 2, PSA 73.24, QED 0.76
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)c1nc2ccccc2s1
InChIKey: HCTPBIOGHNIJMU-BBXFGWPUSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 780.91, ALogP 2.37, HBA 11, HBD 10, PSA 265.87, QED 0.03
Compound (SMILES): CCCc1ccc(COc2ccc3c(c2)CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)c1
InChIKey: QDDQIPUKAXBMBX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by ELISA
Measurement: EC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 435.56, ALogP 4.96, HBA 4, HBD 1, PSA 59, QED 0.6
Compound (SMILES): O=C(O)COc1ccc2c(c1)O/C(=C\c1ccccc1Cl)C2=O
InChIKey: KRPNTWWGUCEBRB-CHHVJCJISA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine-oxidase using xanthine as substrate after 5 mins by spectrophotometric method
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 330.72, ALogP 3.42, HBA 4, HBD 1, PSA 72.83, QED 0.87
Compound (SMILES): C[C@]1(CO)[C@H]2CC[C@@]3(CO3)[C@@H](CCc3ccc(-c4cccc(F)c4)cn3)[C@]2(C)CC[C@H]1O
InChIKey: VWIJCVFQHAQBKJ-GGSNJDJHSA-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 439.57, ALogP 4.78, HBA 4, HBD 2, PSA 65.88, QED 0.66
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: CAYKXAFYYYAPJS-FTNKSUMCSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 318.22, ALogP 0.66, HBA 6, HBD 4, PSA 163.99, QED 0.32
Compound (SMILES): O=C1COc2c(N3CCNCC3)ccc(O)c2N1
InChIKey: DXAXPAZZEGLINI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 249.27, ALogP 0.13, HBA 5, HBD 3, PSA 73.83, QED 0.62
Compound (SMILES): CC(C)(C)C(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
InChIKey: RQQDPAHXJUYILN-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.87, ALogP 2.58, HBA 5, HBD 0, PSA 58.44, QED 0.81
Compound (SMILES): COc1ccccc1/C=C/CN(C)Cc1cccc2cc[nH]c12.Cl
InChIKey: AINWNZKVUXZGRC-AAGWESIMSA-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 306.41, ALogP 4.32, HBA 2, HBD 1, PSA 28.26, QED 0.73
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)c1cccc(CN2CCCCC2)c1
InChIKey: DZKGORBEITZGMV-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1Z1
Assay: Inhibition of PERK activation in rat INS-1 cells assessed as suppression of tunicamycin-induced CHOP mRNA expression after 8 hrs by qRT-PCR analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 376.42, ALogP 4.62, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): c1ccc(-c2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)cn2)cc1
InChIKey: GPBVWOMWRGJXJU-IBGZPJMESA-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 335.41, ALogP 2.41, HBA 6, HBD 1, PSA 62.64, QED 0.91
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5occc5c4)cc3c21
InChIKey: BOQSIMXXHDYDJU-HNNXBMFYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in insect cells using RRRFRPASPLRGPPK peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 1318 nM (pChEMBL 5.880000114440918)
Descriptors: MW 408.44, ALogP 6.14, HBA 5, HBD 0, PSA 56.74, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FLXFHOMVCUNYHP-KXEQMSFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1034.23
Compound (SMILES): CCOc1ccc(Cc2cc([C@]34OC[C@](OCC)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1F
InChIKey: ZNECTXKUMMSFDP-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 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 468.91, ALogP 2.5, HBA 7, HBD 3, PSA 97.61, QED 0.57
Compound (SMILES): COc1nn(C)c2nc(N(C)C)nc(NS(=O)(=O)c3cccc(Cl)c3Cl)c12
InChIKey: ZOHDYXXLRJTJRV-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 431.31, ALogP 2.55, HBA 8, HBD 1, PSA 102.24, QED 0.66
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C)cc1)C1=C(CCC1=O)N2
InChIKey: GFYQCHZFSLHBOA-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BI-BODIPY binding to BRDT bromodomain 1 (29 to 134 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 337.38, ALogP 2.04, HBA 5, HBD 2, PSA 83.96, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)NO)cc1NCCc1ccccc1
InChIKey: DCJGHCOXJBQNRD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 270.33, ALogP 2.77, HBA 3, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): Cc1cc(OCC2CCN(Cc3c(Cl)cccc3Cl)CC2)c2c(N)nc(N)nc2c1
InChIKey: QYKDPZXYKMULPC-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS assessed as increase in SMN2 promoter activity
Measurement: IC50 = 334.3 nM (pChEMBL 6.480000019073486)
Descriptors: MW 446.38, ALogP 4.7, HBA 6, HBD 2, PSA 90.29, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(/C=C/c3cc(N4CCN(C)CC4)c4ccccc4[n+]3C)cc2)CC1.[I-]
InChIKey: HDXJLMAVGSLTCE-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 442.63, ALogP 3.34, HBA 4, HBD 0, PSA 16.84, QED 0.58
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2c1ccc1ccccc21
InChIKey: LBYPDBXDPYAINT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scintillation counting method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 349.45, ALogP 5.09, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): Cc1cccc(C)c1-c1cccc(OCc2cn(CCC(=O)O)nn2)c1
InChIKey: CHPDHJZOYRRUOS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo 4-AM dye based assay
Measurement: EC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 351.41, ALogP 3.62, HBA 5, HBD 1, PSA 77.24, QED 0.7
Compound (SMILES): CCCCN1CCc2ccccc2C1CNC(=O)c1ccc(C)cc1
InChIKey: QWHOGERPITUZKI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 336.48, ALogP 4.12, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Clc1cc(-c2ccnc(N3CCNCC3)c2)cc(Cl)c1OCc1ccccn1
InChIKey: KOWPULPIGNKVHX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 415.32, ALogP 4.44, HBA 5, HBD 1, PSA 50.28, QED 0.67
Compound (SMILES): Cc1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCO3)cc1.Cl
InChIKey: AFPGBYXECUAVLC-BJILWQEISA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 293.41, ALogP 4.08, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCc2ccccc2)CC1
InChIKey: OJINAULTAMERKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 376.54, ALogP 4.7, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): Cn1c(=O)c(C(=O)NNC(=O)CCc2c[nH]c3ccccc23)c(O)c2ccccc21
InChIKey: PSIPEAJDBUSXEJ-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.43, ALogP 2.12, HBA 5, HBD 4, PSA 116.22, QED 0.39
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCn1c(C)nc2ccccc21
InChIKey: IUYQVQWVHHFRKI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 352.49, ALogP 3.87, HBA 6, HBD 2, PSA 81.65, QED 0.6
Compound (SMILES): CC(C)(C)c1cc2c(OCCCNC(=N)N)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCNC(=N)N)Cc1cc(C(C)(C)C)cc(c1OCCCNC(=N)N)Cc1cc(C(C)(C)C)cc(c1OCCCNC(=N)N)C2.Cl.Cl.Cl.Cl
InChIKey: KJPKTWXBKMTHQM-UHFFFAOYSA-N
Target: Toll-like receptor 4/MD-2/CD14 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08571
Assay: Binding affinity to CD14/MD2 (unknown origin) expressed in HEK-Blue cells co-expressing TLR4 assessed as inhibition of LPS-induced TLR4 signaling preincubated for 30 mins followed by LPS stimulation measured after overnight incubation by secreted embryonic alkaline phosphatase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1045.48
Compound (SMILES): CC(C)c1ccc(N2C(=O)C3CN(C)C4(C(=O)c5ccccc5C4=O)C3C2=O)cc1
InChIKey: MXDOMQLUKKJFBS-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 = 12240 nM (pChEMBL 4.909999847412109)
Descriptors: MW 402.45, ALogP 2.68, HBA 5, HBD 0, PSA 74.76, QED 0.57
Compound (SMILES): N#Cc1ncc(-c2cccc3ncnn23)cn1
InChIKey: QOMVEWRHNWLNQR-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 222.21, ALogP 1.06, HBA 6, HBD 0, PSA 79.76, QED 0.61
Compound (SMILES): CC(C)C1(c2cc(-c3ccc(S(=O)(=O)N(C)C)s3)cc(C(F)(F)F)c2)C(C#N)=C(N)Oc2n[nH]cc21
InChIKey: MYNAJOSKVWTPKD-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 537.59, ALogP 4.44, HBA 7, HBD 2, PSA 125.1, QED 0.5
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCN(C)C(C)C5)c(C)c4)nc32)C1
InChIKey: LMDGFDDDFTWRAK-TUXUZCGSSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 616.74, ALogP 4.77, HBA 8, HBD 1, PSA 97.38, QED 0.41
Compound (SMILES): COc1ccc(OC)c(-c2cc(NC(C)=O)nc(-c3cc(OC)ccc3OC)c2)c1
InChIKey: QSPVKMCCJPGXRY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cell membranes after 180 mins
Measurement: Ki = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 408.45, ALogP 4.41, HBA 6, HBD 1, PSA 78.91, QED 0.62
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CCCC(=O)O)[C@H]2C(=O)Nc1cc(F)c(C(C)(C)C)c(F)c1
InChIKey: JYLWYJBGEMXKRM-XMMPIXPASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled lingand from human N-terminal 6x polyHis-tagged RORgammat LBD (261 to 494 residues) expressed in Escherichia coli BL21 after 20 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.53, ALogP 4.59, HBA 4, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): NC(=O)Nc1ccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cn1
InChIKey: MSJHCAPSVYANSQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 447.5, ALogP 4.86, HBA 6, HBD 3, PSA 118.71, QED 0.34
Compound (SMILES): COc1ccc2ccccc2c1-c1cnc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: OAVFWONTXQVCLK-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 = 1089 nM (pChEMBL 5.960000038146973)
Descriptors: MW 367.41, ALogP 4.43, HBA 5, HBD 2, PSA 89.71, QED 0.49
Compound (SMILES): COc1ccc(C[C@H]2CC[C@](O)(Cc3cc(-c4cn[nH]c4)on3)CC2)cc1
InChIKey: FPZWRKGJZUKONT-NBEIKUQISA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 367.45, ALogP 3.78, HBA 5, HBD 2, PSA 84.17, QED 0.69
Compound (SMILES): O=C(CNC(=O)c1ccc(-c2cnccc2OCC2CCNCC2)cc1)Nc1ccccc1
InChIKey: RQDRHUZBSDGLNX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 444.54, ALogP 3.5, HBA 5, HBD 3, PSA 92.35, QED 0.49
Compound (SMILES): Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)cn3)nc(CO)c2c(=O)[nH]1
InChIKey: LHOBJLYDKGJRJA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 419.37, ALogP 2.01, HBA 8, HBD 2, PSA 113.99, QED 0.53
Compound (SMILES): C#CCn1c(-c2ccc(C(=O)N/N=C/c3cc(OC)cc(OC)c3)cc2)nc2ccccc21
InChIKey: BILUOARHAHWMCX-WPWMEQJKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using tyramine as substrate pretreated for 30 mins followed by substrate addition incubated for 30 mins measured at 5 mins interval by horse-radish peroxidase/amplex red-based fluorometric method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 438.49, ALogP 4.12, HBA 6, HBD 1, PSA 77.74, QED 0.27
Compound (SMILES): COc1ccc(S[C@H](CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)c2ccccc2)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C)C(=O)O)cc1OC
InChIKey: IFTZOBUREVMBAV-IWNXRQPTSA-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 = 9078.2 nM (pChEMBL 5.039999961853027)
Descriptors: MW 1235.42