lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC(O)Cn1c2cc(F)ccc2c2ccc(F)cc21)S(C)(=O)=O
InChIKey: NWAJNYUYZADAOP-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 382.43, ALogP 2.72, HBA 4, HBD 1, PSA 62.54, QED 0.71
Compound (SMILES): O=S(=O)(NCCCn1ccnc1)c1ccc(Br)c2ccccc12
InChIKey: FAQDDEMPGLGMPA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta in HEK293T cells expressing NFkappaB (unknown origin) assessed as reduction in TNFalpha-induced NFkappaB transcriptional activity preincubated for 30 mins before TNFaplha stimulation and measured after 6 to 8 hrs by dual-glo luciferase assay
Measurement: IC50 = 54700 nM (pChEMBL 4.260000228881836)
Descriptors: MW 394.29, ALogP 3.17, HBA 4, HBD 1, PSA 63.99, QED 0.65
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCOCCOCCn4cc(CN(Cc5ccccc5)Cc5cn(CCOCCOCCOc6ccc(-c7cc(=O)c8cc(C)ccc8o7)cc6)nn5)nn4)cc3)cc(=O)c2c1
InChIKey: NIMAMSMOJAYPBH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1002.14
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2Cn2ccnn2)CC1
InChIKey: QTYVAWLPWPPBRI-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 427.49, ALogP 1.57, HBA 8, HBD 0, PSA 89.79, QED 0.61
Compound (SMILES): CCc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)ncc1F
InChIKey: SSCPZMVDBVQQMX-XDHUDOTRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 30 mins followed by substrate/NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 475.55, ALogP 3.11, HBA 7, HBD 2, PSA 109, QED 0.6
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCCC3)cc12
InChIKey: DSUJZPQYEUITAA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD expressed HEK293T cells after 12 to 14 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 574.7, ALogP 5.35, HBA 6, HBD 3, PSA 118.53, QED 0.26
Compound (SMILES): COC(=O)c1ccc(C(=O)N(C)C2CCN(c3nnc(-c4ccnn4C)c4ccccc34)CC2)cc1
InChIKey: YFUBHUTUZFXXRA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated for 1 to 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.56, ALogP 3.56, HBA 8, HBD 0, PSA 93.45, QED 0.4
Compound (SMILES): CN(C/C=C/c1cccc(F)c1)Cc1ccc2c(c1)OCCO2.Cl
InChIKey: IGWQFXZJUVUGCT-WGCWOXMQSA-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 313.37, ALogP 3.74, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): Cn1nc(-c2ccc(NC(=O)Cc3cccc(C(F)(F)F)c3)c(Cl)c2)c2c(N)ncnc21
InChIKey: GXMXCGUJSREOET-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 460.85, ALogP 4.47, HBA 6, HBD 2, PSA 98.72, QED 0.47
Compound (SMILES): C[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1Cl)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: KOXSBKCMCALSEV-MRXNPFEDSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preincubated for 30 mins followed by [32P]hSIE addition measured after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 674.09, ALogP 6.44, HBA 5, HBD 2, PSA 107.02, QED 0.09
Compound (SMILES): Fc1cccc(-c2cc(F)ccc2N2CCN(CCCCc3c[nH]c4ccc(F)cc34)CC2)c1
InChIKey: MPHBAVLATBCYST-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]serotonin reuptake in rat brain synaptosomes SERT after 15 mins by TopCount scintillation counting method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 463.55, ALogP 6.4, HBA 2, HBD 1, PSA 22.27, QED 0.32
Compound (SMILES): C/N=C(\NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C
InChIKey: VJVSLEMAEKKJBG-ZZTWKDBPSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as increase Ca2+ mobilization after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 858.01, ALogP -2.39, HBA 10, HBD 10, PSA 291.57, QED 0.03
Compound (SMILES): Cc1ccccc1/C=C/CN(C)Cc1ccc2c(c1)OCCO2.Cl
InChIKey: VHVHWYYGPANZKK-HAAWTFQLSA-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 309.41, ALogP 3.91, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): Cc1ccc2oc(-c3ccc(Br)cc3)cc2c1
InChIKey: HMEMDKCPIAGVKY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 15 mins followed by substrate addition and measured over 15 mins by Amplex red reagent based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.16, ALogP 5.17, HBA 1, HBD 0, PSA 13.14, QED 0.6
Compound (SMILES): CC(C)OC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: CVRJIUHNQCLZRL-VMPITWQZSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 3 mins followed by substrate addition and measured for every 15 secs for 7 mins by spectrophotometric analysis
Measurement: IC50 = 24170 nM (pChEMBL 4.619999885559082)
Descriptors: MW 354.36, ALogP 4.18, HBA 6, HBD 3, PSA 100.13, QED 0.37
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C12CC3CC(CC1C3)C2
InChIKey: FZOLUSMLQWAEAJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.55, ALogP 3.47, HBA 6, HBD 1, PSA 75.94, QED 0.82
Compound (SMILES): Cn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)ncnc21
InChIKey: ZEFCYRFGMMSFFN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.44, ALogP 3.64, HBA 7, HBD 1, PSA 99.16, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)N[C@@H]2C(O)O[C@@H](CO)[C@H](O)[C@H]2O)c(O)c([N+](=O)[O-])c1
InChIKey: ZGFNZNKKSLXOPU-QIKLQOPLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 438.37, ALogP -3.13, HBA 11, HBD 8, PSA 254.81, QED 0.13
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)cc1
InChIKey: UQVSSWJZBFXFEN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 313.74, ALogP 3.5, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: YINGWNJNYQVQBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 234.19, ALogP -0.35, HBA 6, HBD 3, PSA 143.76, QED 0.36
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(S(=O)(=O)N2CCC(c3cccc(C(F)(F)F)n3)CC2)cc1F
InChIKey: OCFMVTUKELOBBR-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 550.58, ALogP 4.07, HBA 7, HBD 1, PSA 109.33, QED 0.46
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(C)cc3O2)cc1
InChIKey: OEOJFZZPJJTZDM-HKUYNNGSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 366.41, ALogP 3.8, HBA 4, HBD 1, PSA 64.99, QED 0.79
Compound (SMILES): O=C(O)c1ccnc(-n2nc(-c3ccccc3Cl)cc2O)c1
InChIKey: CXXOKDSMTHKIAI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 315.72, ALogP 2.99, HBA 5, HBD 2, PSA 88.24, QED 0.78
Compound (SMILES): Nc1cc(N2CCOCC2)c2oc(-c3ccco3)nc2c1
InChIKey: YWUWAKROJFNRPB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 285.3, ALogP 2.51, HBA 6, HBD 1, PSA 77.66, QED 0.73
Compound (SMILES): COc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(N3CCN(C)CC3)nc2cc1OCc1ccccc1
InChIKey: IQOQMPJXSXBXJK-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduction in CpGB-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 548.69, ALogP 4.03, HBA 9, HBD 0, PSA 83.5, QED 0.45
Compound (SMILES): CNC(=O)c1cc(Cn2ccc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc32)ccn1
InChIKey: XYGNTNJKZIDUNY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 501.9, ALogP 5.76, HBA 4, HBD 3, PSA 88.05, QED 0.32
Compound (SMILES): CCNC(=O)c1ccc(CN(C)C(=O)c2cc(C(C)C)c(O)cc2O)cc1
InChIKey: QTKFJMRRWITWJT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 370.45, ALogP 3.24, HBA 4, HBD 3, PSA 89.87, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CC(=O)O)Cc1ccc(O)cc1)[C@@H](C)O)C(C)C
InChIKey: UHHXODGSMXQSKS-QVJUSLJMSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 4064.54
Compound (SMILES): CN(C)CCOc1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cn1
InChIKey: NEWWJMLDJTYMCU-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 1026 nM (pChEMBL 5.989999771118164)
Descriptors: MW 488.57, ALogP 3.2, HBA 8, HBD 1, PSA 115.71, QED 0.37
Compound (SMILES): COc1cc2c(cc1O)CN(CCCCNC(=O)c1ccnc3ccccc13)CC2
InChIKey: VKNHMOVYMQVLKC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-Methylspiperone from human dopamine D3 receptor expressed in HEKT cell membranes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 405.5, ALogP 3.52, HBA 5, HBD 2, PSA 74.69, QED 0.59
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC45CC(C4)C5)c3)cc12
InChIKey: JPTQFTAZTFLTON-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of C-terminal 18 amino acids truncated HCV Con1 NS5B RNA dependent RNA polymerase C316N mutant expressed in Escherichia coli BL21 (DE3) using pGpG primer/homopolymeric C template assessed as decrease in RNA synthesis preincubated for >= 1 hr followed by primer and GTP/[33P]-GTP addition measured after 15 mins by scintillation proximity assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 551.54, ALogP 6.44, HBA 4, HBD 2, PSA 84.23, QED 0.26
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C1CCOCC1
InChIKey: JLLMGLKMXOUBKS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 372.47, ALogP 2.07, HBA 7, HBD 1, PSA 85.17, QED 0.86
Compound (SMILES): Cc1nnc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)o1
InChIKey: MJUWSIUSBHFJLY-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 405.44, ALogP 0.27, HBA 9, HBD 1, PSA 129.09, QED 0.64
Compound (SMILES): Cc1cc(-c2nnn[nH]2)ccc1-c1ccc(-n2ccnc2)cc1
InChIKey: NNSVPMHXONWJIY-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): CC1(C)O[C@H]2O[C@H](CNCCCCCCCNc3c4c(nc5ccccc35)CCCC4)[C@H](O)[C@H]2O1
InChIKey: WDIAVAHFUXIEBO-INVSNAKLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in Swiss Webster mouse whole blood serum using butyrylthiocholine iodide as substrate preincubated for 10 mins followed substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 483.65, ALogP 4.3, HBA 7, HBD 3, PSA 84.87, QED 0.41
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1
InChIKey: ZHRYZASFWFOYKH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His6-tagged human GSK-3beta expressed in Baculovirus infected SF9 cells using prephosphorylated-GS2 polypeptide as substrate after 30 mins by kinase-Glo reagent based luminescence assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 489.6, ALogP 5.85, HBA 5, HBD 0, PSA 83.76, QED 0.31
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@@](O)(c2cccc(Cl)c2)C1
InChIKey: ITKBOROPZOKGQN-KRWDZBQOSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 381.84, ALogP 2.35, HBA 5, HBD 1, PSA 76.07, QED 0.88
Compound (SMILES): CCC(CC)CNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: TXWNXKWLAPMNOZ-DIVCQZSQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 504.72, ALogP 5.17, HBA 7, HBD 2, PSA 69.45, QED 0.42
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CCOCC4)n3)ccn2)CC1
InChIKey: DEWAJJDQBSQETK-MXVIHJGJSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 445.63, ALogP 4, HBA 8, HBD 3, PSA 80.33, QED 0.48
Compound (SMILES): CNc1cc(Nc2cc(C)cc(C)c2)nn2c(C(N)=O)cnc12
InChIKey: SNVFFECYFQEWTL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of [3H]-(R)-N-(1-(3-(8-methyl-5-(methylamino)-8H-imidazo[4,5-d]thiazolo[5,4-b]pyridin-2-yl)phenyl)ethyl)-2-(methylsulfonyl)benzamide from N-terminal His-tagged TYK2 JH2 domain (unknown origin) after 30 mins by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 310.36, ALogP 2.23, HBA 6, HBD 3, PSA 97.34, QED 0.69
Compound (SMILES): COCCc1ccc(OCc2ccc(-c3cc(F)c([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1
InChIKey: ZCYXVSQOROOTPP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell microsomes using PGH2 as substrate assessed as reduction in PGE2 production preincubated for 15 mins followed by substrate addition and measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 426.4, ALogP 5.08, HBA 6, HBD 0, PSA 104.74, QED 0.35
Compound (SMILES): COc1ccc(-c2c(-c3ccnc(NC(C)=O)c3)[nH]c3cccnc23)cn1
InChIKey: XODSKPZUYKGNMW-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of wild type TGFbetaR2 (unknown origin) kinase domain after 1 hr by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 359.39, ALogP 3.65, HBA 5, HBD 2, PSA 92.79, QED 0.58
Compound (SMILES): CC(C)=CCN1C(=O)/C(=N/NC(=O)c2cccc(Cl)c2)c2ccccc21
InChIKey: UMGOYPLMENRFQF-RELWKKBWSA-N
Target: Urease (SINGLE PROTEIN), Helicobacter pylori
UniProt: Q0PXQ5
Assay: Inhibition of Helicobacter pylori urease after 50 mins by indophenol method
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 367.84, ALogP 3.79, HBA 3, HBD 1, PSA 61.77, QED 0.66
Compound (SMILES): OC1CCCC1Nc1nc(NC2CCCC2O)nc(-c2cccc(Cl)n2)n1
InChIKey: FIFASAIIXLNWSD-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 390.88, ALogP 2.24, HBA 8, HBD 4, PSA 116.08, QED 0.57
Compound (SMILES): C[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc2c(c1)CNC2=O)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: YHBXDTDKOGGWDR-QGZVFWFLSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 635.66, ALogP 5.92, HBA 4, HBD 1, PSA 86.79, QED 0.19
Compound (SMILES): S=C(Nc1ccccc1)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCCO2
InChIKey: BQJAXDLUOXTAPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human full length GST-tagged wild type BRAF expressed in baculovirus expression system using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 415.52, ALogP 5.01, HBA 4, HBD 1, PSA 46.09, QED 0.61
Compound (SMILES): CCc1cccc(-c2nn3c(c2-c2ccnc(Nc4ccc(S(N)(=O)=O)cc4)c2)C(C)C(C)(C)C3)n1
InChIKey: NDGLLPOCZPDBBY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 expressed in Sf9 insect cells using casein as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 502.64, ALogP 5.1, HBA 7, HBD 2, PSA 115.79, QED 0.38
Compound (SMILES): CNC(=O)c1ccc(OC)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c1
InChIKey: WOQOZRHVLYUXPM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant full length human GST-tagged ASK1 expressed in baculovirus expression system using STK3 peptide substrate preincubated for 15 mins followed by substrate addition measured after 90 mins in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 394.44, ALogP 2.54, HBA 7, HBD 2, PSA 111.03, QED 0.66
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C(\C)c1nn[nH]n1
InChIKey: VJRUFEVPBAFDQS-XHPQRKPJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma transfected in HEK293BENA cells after 24 hrs by steady glo-luciferase reporter gene assay
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 475.6, ALogP 5.25, HBA 6, HBD 1, PSA 85.17, QED 0.38
Compound (SMILES): O=C(O)CNC(=O)Cc1ccc2[nH]c(-c3ccc(NC(=O)Nc4ccc(-c5nc6cc(CC(=O)NCC(=O)O)ccc6[nH]5)cc4F)c(F)c3)nc2c1
InChIKey: UVZVYGHUSDSXDA-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 710.65, ALogP 4.18, HBA 7, HBD 8, PSA 231.29, QED 0.09
Compound (SMILES): CC(C)COc1ncc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)cc1Cl
InChIKey: MXRDODCDBFHGBL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]-labelled radioligand from human Nav1.7 expressed in HEK293 cells measured after 24 hrs by liquid scintillation counting method
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 435.93, ALogP 3.62, HBA 6, HBD 1, PSA 90.29, QED 0.64
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccc(OCC=C(C)C)c(OC)c3)coc2c1
InChIKey: ZMHPYTBAMHMURX-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 396.44, ALogP 4.83, HBA 6, HBD 0, PSA 67.13, QED 0.53
Compound (SMILES): N#Cc1cc(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1
InChIKey: CPONOLJSMXHPCO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 462.39, ALogP 4.56, HBA 8, HBD 2, PSA 112.3, QED 0.53
Compound (SMILES): CCCOc1ccc(C(c2oc(C)cc(=O)c2O)c2oc(C)cc(=O)c2O)cc1
InChIKey: PESSYBNCGCYSIU-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged recombinant human IDH1 R132H mutant expressed in Escherichia coli Rosetta (DE3) preincubated for 30 mins followed by NADPH/alpha-KG addition and measured after 1 hr
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.41, ALogP 3.59, HBA 7, HBD 2, PSA 110.11, QED 0.65
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1C(C#N)=C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIKey: SZVXNSISQOXWRA-JQQKJWEXSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human membrane bound C-terminal His4-tagged CYP17A1 delta19H mutant assessed as reduction in progesterone hydroxylation preincubated for 3 mins followed by NADPH addition measured after 10 mins in presence of NADPH-cytochrome p450 reductase by HPLC method
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 374.53, ALogP 5.15, HBA 3, HBD 1, PSA 56.91, QED 0.74
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc([C@H]4CC[C@H](C(N)=O)CC4)c23)CC1
InChIKey: APLFXDJBXZUPOM-BIAGXBKMSA-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 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 384.53, ALogP 3, HBA 5, HBD 3, PSA 99.93, QED 0.74
Compound (SMILES): CC(C)(O)C(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CC1
InChIKey: GASNTBIEMYHTOJ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 488.42, ALogP 4, HBA 6, HBD 1, PSA 73.97, QED 0.59
Compound (SMILES): C[Si](C)(C)c1c(-c2ccc(F)cc2)noc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: HUIVTVNXFLMXLM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.52
Compound (SMILES): CCOc1ccccc1CNc1ncc(C#N)c(NC[C@]23C[C@@H]4C[C@H](C2)[C@@H](N)[C@@H](C4)C3)n1
InChIKey: DQFFRXNJYORHBF-JSKUAUQASA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins in presence of ATP by fluorescence analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 432.57, ALogP 3.92, HBA 7, HBD 3, PSA 108.88, QED 0.58
Compound (SMILES): Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C)CC(=O)N23)o1
InChIKey: UJOZBHFPNGYOTF-DNVCBOLYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-GMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 349.39, ALogP 2.38, HBA 3, HBD 1, PSA 69.55, QED 0.73
Compound (SMILES): COc1cc(C2=NN(S(=O)(=O)c3ccc(C)cc3)C(c3ccc(Cl)cc3)C2)ccc1O
InChIKey: MSDYDIURUKFAKP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as reduction in H2O2 production preincubated for 30 mins followed by p-tyramine substrate addition measured after 30 mins by amplex red reagent based fluorescence assay
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.95, ALogP 4.9, HBA 5, HBD 1, PSA 79.2, QED 0.59
Compound (SMILES): [N-]=[N+]=NCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: SYSNRKNPYMAUAZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 212.5 nM (pChEMBL 6.670000076293945)
Descriptors: MW 307.31, ALogP 4.15, HBA 4, HBD 0, PSA 88.2, QED 0.31
Compound (SMILES): CN(C(=O)c1ccc(N)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIKey: NDBGYBOAWIXPJO-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated for 1 to 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 2018 nM (pChEMBL 5.699999809265137)
Descriptors: MW 441.54, ALogP 3.35, HBA 7, HBD 1, PSA 93.17, QED 0.49
Compound (SMILES): CC1(C)CC1N(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O
InChIKey: ZMAZCCGSJZVPEH-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 386.52, ALogP 3.22, HBA 4, HBD 1, PSA 62.54, QED 0.71
Compound (SMILES): FC(F)(F)COc1ccccc1Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: WHMPVBWIYHEQGL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 468.36, ALogP 4.74, HBA 6, HBD 1, PSA 81.51, QED 0.41
Compound (SMILES): Cc1ccc(-c2cs/c(=N\c3ccc(S(N)(=O)=O)cc3)n2-c2ccccc2)cc1
InChIKey: HCRBXHUWIKZWJX-GYHWCHFESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by Lineweaver-Burk plot analysis
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 421.55, ALogP 4.39, HBA 5, HBD 1, PSA 77.45, QED 0.53
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)CC1
InChIKey: ACLXKIHIMONNBV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 464.39, ALogP 5.15, HBA 6, HBD 2, PSA 75.62, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3cccs3)n2-c2ccccc2)cc1
InChIKey: FRVIHPRXADRXCS-VZCXRCSSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by Lineweaver-Burk plot analysis
Measurement: Ki = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 413.55, ALogP 4.15, HBA 6, HBD 1, PSA 77.45, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](CC1C(=O)Nc2ccccc21)C(=O)O
InChIKey: RXIDFFRBAOKORP-UMJHXOGRSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 262.26, ALogP 0.7, HBA 3, HBD 3, PSA 95.5, QED 0.74
Compound (SMILES): CC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: HNDGUVPQWKERKM-ONEGZZNKSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 485.05, ALogP 4.62, HBA 5, HBD 0, PSA 58.44, QED 0.46
Compound (SMILES): CC(C)(C(O)CN1CCCS1(=O)=O)n1c2ccccc2c2ccccc21
InChIKey: RJZVJCVESVPNND-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 372.49, ALogP 2.93, HBA 4, HBD 1, PSA 62.54, QED 0.77
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCC(CCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2)C1
InChIKey: XWHKPBGXRDTUHZ-FUHXMMTFSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1994.9
Compound (SMILES): CC1(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)CCCC1
InChIKey: WSHSYFLVJQWDJH-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 400.54, ALogP 3.75, HBA 4, HBD 1, PSA 62.54, QED 0.69
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: UFAUCOPNKSUVRE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Wild type human EGFR using poly(Glu, Tyr) 4 : 1 as substrate after 1 hr by ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 497.6, ALogP 4.65, HBA 7, HBD 3, PSA 98.41, QED 0.22
Compound (SMILES): CCOC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(C4CC4)cn23)CC1
InChIKey: DZONTVPZBIOYRQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 439.95, ALogP 4.2, HBA 6, HBD 0, PSA 62.97, QED 0.6
Compound (SMILES): CN1CCc2sc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2C1
InChIKey: ZTCIUICUZCKHHL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using histone as substrate after 1.5 hr in presence of NAD+ by ELISA
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 312.4, ALogP 2.38, HBA 4, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): CN(C/C=C/c1ccco1)Cc1ccc2c(c1)OCCO2.Cl
InChIKey: NMYZJTVWMFZMDX-VEELZWTKSA-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 = 227.7 nM (pChEMBL 6.639999866485596)
Descriptors: MW 285.34, ALogP 3.2, HBA 4, HBD 0, PSA 34.84, QED 0.84
Compound (SMILES): C#Cc1cccc(Nc2c(N)oc3c(C)nccc23)c1
InChIKey: SXYYNUYEBDDJIK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 263.3, ALogP 3.44, HBA 4, HBD 2, PSA 64.08, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CC3)cn12
InChIKey: DPGOQYYAHWEROP-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of inactivated state of recombinant human NaV1.6 expressed in HEK293 cell membranes coexpressing Nav beta1 subunit assessed as decrease in sodium current amplitude at -35 mV holding potential by QPatch-HT/Qube384 automated voltage clamp method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 416.55, ALogP 3.57, HBA 6, HBD 1, PSA 85.59, QED 0.78
Compound (SMILES): CC1(C)[C@@H](c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1noc(-c2ccc(F)cc2)n1
InChIKey: JOIPVKADAABUBT-JKSUJKDBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha 7 nAChR expressed in HEK cells co-expressing human RIC3 assessed as increase in acetylcholine-induced channel current at holding potential of -60 mV incubated for 58 secs followed by acetylcholine treatment for 1 sec by patch clamp electrophysiology assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 387.44, ALogP 3.43, HBA 5, HBD 1, PSA 99.08, QED 0.74
Compound (SMILES): CCOc1ccc(NC(=S)NNc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1
InChIKey: UMWFRMXPQFHXCP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Displacement of [125I]-BH-CCK-8 from CCK-B receptor in rat cerebral cortex plasma membrane after 1 hr by liquid scintillation counting method
Measurement: IC50 = 9.715 nM (pChEMBL 8.010000228881836)
Descriptors: MW 465.97, ALogP 4.75, HBA 6, HBD 3, PSA 80.21, QED 0.28
Compound (SMILES): O=C(O)/C=C/c1ccc2oc(C(=O)Nc3ccccc3)cc(=O)c2c1
InChIKey: ZXLVCFXOIDADKY-VQHVLOKHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 335.32, ALogP 3.14, HBA 4, HBD 2, PSA 96.61, QED 0.71
Compound (SMILES): CCOC(=O)Nc1oc2c(-c3ccncc3)nccc2c1N(C(=O)OCC)c1ccc(F)c(C(F)(F)F)c1
InChIKey: HAVOISWIAUIRRF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 532.45, ALogP 6.91, HBA 7, HBD 1, PSA 106.79, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N1[C@@H](C(=O)OCc2ccccc2)[C@@H]1C(=O)OCc1ccccc1
InChIKey: XFYWHOCFLQPKMK-KUXCXQDQSA-N
Target: Cathepsin B-like protease (SINGLE PROTEIN), Leishmania major
UniProt: P90627
Assay: Inhibition of Leishmania major MHOM/IL/81/FE/BNI His6-tagged CPC expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate by fluorescence spectrometric method
Measurement: Ki = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 621.73, ALogP 3.98, HBA 8, HBD 1, PSA 131.32, QED 0.23
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(-c3ccccc3F)o2)n1
InChIKey: NOSFEDYISZQEGE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate measured after 30 mins
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 284.29, ALogP 3.59, HBA 4, HBD 0, PSA 48.03, QED 0.72
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCc3ccccc3C(F)(F)F)cn2)c1
InChIKey: MZMHTIGRGQLMHC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 361.32, ALogP 3.9, HBA 4, HBD 1, PSA 68.01, QED 0.75
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCNCc3ccccc3C(F)(F)F)cn2)c1
InChIKey: OQLLMIKQRVHOSV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 390.37, ALogP 3.45, HBA 5, HBD 2, PSA 80.04, QED 0.6
Compound (SMILES): CC(C)(C)NC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIKey: FZYPSCWQRUZING-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 359.48, ALogP 2.62, HBA 6, HBD 2, PSA 87.97, QED 0.88
Compound (SMILES): O=c1cc(Sc2cccc(F)c2)[nH]c(=O)n1O
InChIKey: LDKJJCMTYSYKGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 254.24, ALogP 1.06, HBA 5, HBD 2, PSA 75.09, QED 0.62
Compound (SMILES): Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ccc2nccn12
InChIKey: UYMWVLXWMJCALD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in HEK293T cells assessed as induction of cAMP levels after 30 mins by HTRF assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 355.4, ALogP 5.55, HBA 5, HBD 0, PSA 52.56, QED 0.43