lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1
InChIKey: UQLLWWBDSUHNEB-CZUORRHYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.47, ALogP 0.48, HBA 8, HBD 2, PSA 125.9, QED 0.37
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(-c2ccncc2)co1
InChIKey: BOPKKKHUCAPEJT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1O
InChIKey: LIPWVXLUWLNIBY-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 349.23, ALogP 4.68, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12
InChIKey: DYAIAHUQIPBDIP-AXAPSJFSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 542.58, ALogP -0.92, HBA 12, HBD 4, PSA 204.91, QED 0.17
Compound (SMILES): CC1(C)CN2C(CS/C(=N\C3CCCCC3)NC3CCCCC3)=CSC2=N1
InChIKey: OOSUDWRRWZVFEB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 E288A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after 5 mins by BRET assay
Measurement: IC50 = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 406.67, ALogP 5.37, HBA 5, HBD 1, PSA 39.99, QED 0.5
Compound (SMILES): N#Cc1coc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: IGDLMZPDBOKHRJ-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 282.34, ALogP 3.92, HBA 4, HBD 0, PSA 66.89, QED 0.54
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(C(F)(F)F)co1
InChIKey: NLMTVNHTMJTYAC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 325.33, ALogP 5.07, HBA 3, HBD 0, PSA 43.1, QED 0.5
Compound (SMILES): CSC[C@H]1N[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@H](O)[C@@H]1O
InChIKey: CEGIKIXYDFDYDN-RXDXJJGDSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP expressed in Escherichia coli assessed as reduction in uric acid formation by spectrophotometric method
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 296.35, ALogP -0.65, HBA 6, HBD 5, PSA 114.03, QED 0.51
Compound (SMILES): CSC[C@H]1CN(Cc2c[nH]c3c(=O)[nH]cnc23)C[C@@H]1O
InChIKey: DBPWKRQKYPFTJB-ZJUUUORDSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition of recombinant Plasmodium falciparum PNP using inosine as substrate by xanthine oxidase coupling enzyme assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 294.38, ALogP 0.41, HBA 5, HBD 3, PSA 85.01, QED 0.76
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
InChIKey: RDLPVSKMFDYCOR-UEKVPHQBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.41, ALogP 0.35, HBA 5, HBD 3, PSA 112.73, QED 0.5
Compound (SMILES): Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1
InChIKey: UNJFKXSSGBWRBZ-BJCIPQKHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.43, ALogP -0.05, HBA 8, HBD 4, PSA 162.92, QED 0.37
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: CYEIOVYZTVJICS-SZPZYZBQSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells assessed as increase in intracellular calcium by FLIPR assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 501.65, ALogP 4.79, HBA 5, HBD 2, PSA 60.5, QED 0.51
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1Cc1ccccc1
InChIKey: RRKVXVLDSGQSKX-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Displacement of [3H]D-Asp from human EAAT3 receptor expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.43, ALogP 3.97, HBA 4, HBD 1, PSA 76.11, QED 0.9
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2c1=O
InChIKey: IUQURQCHOSRPJM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by fluorescence polarization competition immunoassay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 553.67, ALogP 3.09, HBA 9, HBD 2, PSA 104.62, QED 0.32
Compound (SMILES): Nc1nc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1
InChIKey: KBIDJCVAURJXFG-PVEDRDFWSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase; Initial rate.
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 281.27, ALogP -2.44, HBA 7, HBD 7, PSA 160.28, QED 0.32
Compound (SMILES): O=c1[nH]cnc2c([C@H]3N[C@@H](CO)[C@H](O)[C@@H]3O)c[nH]c12
InChIKey: IWKXDMQDITUYRK-LBHYJYKWSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP assessed as inhibitor constant for enzyme-inhibitor-substrate complex formation
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 266.26, ALogP -2.02, HBA 6, HBD 6, PSA 134.26, QED 0.37
Compound (SMILES): O=c1[nH]cnc2c(CN3C[C@@H](CO)[C@H](O)C3)c[nH]c12
InChIKey: AFNHHLILYQEHKK-DTWKUNHWSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition of Plasmodium falciparum His-tagged PNP assessed as inhibitor constant for enzyme-inhibitor-substrate complex formation
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 264.29, ALogP -0.96, HBA 5, HBD 4, PSA 105.24, QED 0.57
Compound (SMILES): NC(C(=O)O)C(OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of glutamate-induced depolarization in human EAAT1 expressed in HEK293 cells by FMP assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): CCC[C@H](N)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: GLJZTHKUTGOBFU-LIIHMFIASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 400.54, ALogP 3.22, HBA 4, HBD 2, PSA 89.26, QED 0.64
Compound (SMILES): COc1ccc2c(c1OC)C(=O)O[C@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3
InChIKey: JZUTXVTYJDCMDU-RTBURBONSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 383.4, ALogP 2.87, HBA 7, HBD 0, PSA 66.46, QED 0.76
Compound (SMILES): O=C(O)CCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: IQGHPUPMOUUHPP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 by fluorogenic substrate assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.39, ALogP 1.95, HBA 4, HBD 3, PSA 120.77, QED 0.66
Compound (SMILES): CS(=O)(=O)N1CCc2cc(C(=O)OCC(=O)c3ccccc3)ccc21
InChIKey: ZQZUYCOCZVCTIC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.4, ALogP 2.05, HBA 5, HBD 0, PSA 80.75, QED 0.6
Compound (SMILES): O=C1NC(=O)C(CCc2ccncc2)(C2CCCCC2)C(=O)N1
InChIKey: RLJYCZREXIWYAI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.37, ALogP 1.95, HBA 4, HBD 2, PSA 88.16, QED 0.83
Compound (SMILES): CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OCC)C1
InChIKey: WJHMSNNJLVHLAU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.45, ALogP 2.58, HBA 8, HBD 0, PSA 105.41, QED 0.69
Compound (SMILES): CCN1C(=S)SC(=O)C1=C1C=C(C)N(Cc2ccco2)C(C)=C1
InChIKey: AQWLITYTSYRLNQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 346.48, ALogP 4.04, HBA 5, HBD 0, PSA 36.69, QED 0.61
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(-c3nnc(S)o3)cc12
InChIKey: YNKDEHKXKOAEBW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.4, ALogP 3.73, HBA 7, HBD 1, PSA 56.74, QED 0.57
Compound (SMILES): Oc1ccc(/N=C/c2ccc(-c3cccs3)s2)cc1
InChIKey: UMPJRGAFFRSXRX-MHWRWJLKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.39, ALogP 4.93, HBA 4, HBD 1, PSA 32.59, QED 0.68
Compound (SMILES): O=C(O)C1=CCCN(CCON=C(c2ccccc2)c2ccccc2)C1
InChIKey: NGNALWDRPKNJGR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.42, ALogP 3.17, HBA 4, HBD 1, PSA 62.13, QED 0.47
Compound (SMILES): CCN(CC)CC.CN1C(=O)/C(=C2/C=Cc3ccccc3N2CCCS(=O)(=O)O)SC1=S
InChIKey: LJIWTQZYGOAIKX-IERUDJENSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.52, ALogP 2.5, HBA 6, HBD 1, PSA 77.92, QED 0.48
Compound (SMILES): COc1ccc(C2C(C(C)=O)=C(C)N=c3s/c(=C\c4cc(C)n(C)c4C)c(=O)n32)c(OC)c1
InChIKey: OASXKSSRDUUVRV-NHDPSOOVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 465.58, ALogP 2.8, HBA 8, HBD 0, PSA 74.82, QED 0.58
Compound (SMILES): CCN1C(=O)/C(=C2/C=CC=CN2C)SC1=S
InChIKey: HLIACYSTIJITSD-CMDGGOBGSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.36, ALogP 2.09, HBA 4, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): COc1cc(OC)cc(-c2nnc(Nc3nc4c(F)cccc4s3)o2)c1
InChIKey: DIPCWZOATLQURP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 372.38, ALogP 4.25, HBA 8, HBD 1, PSA 82.3, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(-c3noc(-c4ccccc4C)n3)c(OC)n2)cc1
InChIKey: NIYQMYRMPIYCDM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.41, ALogP 4.79, HBA 6, HBD 0, PSA 70.27, QED 0.5
Compound (SMILES): Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F
InChIKey: PYFRREJCFXFNRR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using diclofenac substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.42, ALogP 3.23, HBA 4, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1
InChIKey: RZKDEGZIFSJVNA-IBGZPJMESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human Ghrelin receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.56, ALogP 3.27, HBA 4, HBD 2, PSA 47.61, QED 0.75
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(CC(=O)O)CC4)cc3)ncc2c1=O
InChIKey: DZGGGZSDTNTLQN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by fluorescence polarization competition immunoassay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 568.63, ALogP 3.57, HBA 9, HBD 3, PSA 138.68, QED 0.27
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(C)CC4)cc3)ncc2c1=O
InChIKey: FIJWNTPHEHDJQG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeoxyuridine incorporation assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 524.63, ALogP 4.11, HBA 8, HBD 2, PSA 101.38, QED 0.37
Compound (SMILES): CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1
InChIKey: SLVAPEZTBDBAPI-GDLZYMKVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.65, ALogP 5.12, HBA 8, HBD 1, PSA 102.5, QED 0.43
Compound (SMILES): CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1
InChIKey: DKMACHNQISHMDN-RPLLCQBOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 512.57, ALogP 5.74, HBA 4, HBD 1, PSA 50.8, QED 0.42
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1ccc2ccccc2n1
InChIKey: FCDNRJDHYPWDHC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in topotecan-cultured human MCF7 cells using Hoechst 33342 as substrate measured after 2 hrs by fluorescence assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 644.73, ALogP 6.14, HBA 8, HBD 2, PSA 119.09, QED 0.17
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O
InChIKey: GWNVDXQDILPJIG-YKRBYRBKSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: TP_TRANSPORTER: inhibition of GSSG uptake in membrane vesicle from MRP1-expressing HeLa cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 625.79, ALogP 2.78, HBA 8, HBD 7, PSA 216.35, QED 0.04
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: INASOKQDNHHMRE-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at gal-MR expressed in african green monkey CV1 cells co-expressing MH100 by luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.47, ALogP 5.17, HBA 3, HBD 1, PSA 62.4, QED 0.57
Compound (SMILES): CC[C@@]1(c2ccc(COc3cccc(Cl)c3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: TWHRAFICIVSMBQ-MHZLTWQESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 K103N mutant at free enzyme state
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 443.93, ALogP 6.59, HBA 4, HBD 0, PSA 40.46, QED 0.35
Compound (SMILES): C=CCNC(=S)N/N=C(\C)c1ccccn1
InChIKey: FDKSOUXJZSXTHD-NTEUORMPSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 234.33, ALogP 1.46, HBA 3, HBD 2, PSA 49.31, QED 0.36
Compound (SMILES): CCC1(c2ccc(COc3cccc(Cl)c3)cc2)Oc2cccnc2-n2cccc2C1=O
InChIKey: IOZGSYPNQLLINU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 K103N mutant at enzyme-DNA-dNTP tertiary complex state
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 444.92, ALogP 5.99, HBA 5, HBD 0, PSA 53.35, QED 0.38
Compound (SMILES): CC[C@@]1(c2ccc(COc3cccc(Cl)c3)cc2)Oc2cccnc2-n2cccc2C1=O
InChIKey: IOZGSYPNQLLINU-SANMLTNESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 L100I mutant at enzyme-DNA-dNTP tertiary complex state
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 444.92, ALogP 5.99, HBA 5, HBD 0, PSA 53.35, QED 0.38
Compound (SMILES): NC(=S)N/N=C\c1c[nH]c2ccccc12
InChIKey: RZOVCYGQNDYSCH-MLPAPPSSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 218.29, ALogP 1.33, HBA 2, HBD 3, PSA 66.2, QED 0.4
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccccc1F
InChIKey: YWSZRAHHUHWDDC-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Displacement of [3H]D-Asp from human EAAT3 receptor expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.39, ALogP 4.03, HBA 4, HBD 1, PSA 76.11, QED 0.88
Compound (SMILES): CSc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2)C3)cc1
InChIKey: BANZCZOAIOMHOB-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Displacement of [3H]D-Asp from human EAAT3 receptor expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.49, ALogP 4.62, HBA 5, HBD 1, PSA 76.11, QED 0.78
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2)C3)cc1
InChIKey: JYORIGWCMGDEFO-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Displacement of [3H]D-Asp from human EAAT3 receptor expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.42, ALogP 3.9, HBA 5, HBD 1, PSA 85.34, QED 0.88
Compound (SMILES): COc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: AOPZIJQISHFZBN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 241.31, ALogP 3.97, HBA 3, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)c1Cl
InChIKey: NSOFETGRKBREDS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 468.85, ALogP 4.79, HBA 6, HBD 2, PSA 99.24, QED 0.44
Compound (SMILES): CN(c1ccc(O)cc1)c1nc(-c2ccccc2)cs1
InChIKey: XDKOSPFALAXPJO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.37, ALogP 4.28, HBA 4, HBD 1, PSA 36.36, QED 0.78
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1
InChIKey: PQDSLWSIZBTHRV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.43, ALogP 3, HBA 6, HBD 2, PSA 95.12, QED 0.62
Compound (SMILES): COc1cc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccccc2)c(Cl)c(Br)c1O
InChIKey: OHMNTNAGTIOSPP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.74, ALogP 4.53, HBA 7, HBD 2, PSA 106.32, QED 0.56
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: WOGBCQGCWMTUEA-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Displacement of [3H]D-Asp from human EAAT3 receptor expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.4, ALogP 3.8, HBA 6, HBD 1, PSA 119.25, QED 0.63
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc2c(c1)OCO2
InChIKey: OTRJNIHEVIHBKY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.41, ALogP 3.62, HBA 6, HBD 1, PSA 94.57, QED 0.85
Compound (SMILES): COc1cccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2)C3)c1OC
InChIKey: XUSIDXWGJKBKNQ-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Displacement of [3H]D-Asp from human EAAT3 receptor expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.45, ALogP 3.91, HBA 6, HBD 1, PSA 94.57, QED 0.83
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1cccs1
InChIKey: GEMOXYJUYDPQOV-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Displacement of [3H]D-Asp from human EAAT3 receptor expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.43, ALogP 3.96, HBA 5, HBD 1, PSA 76.11, QED 0.89
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1cc(Br)cs1
InChIKey: AMMDDTYBULUBRG-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Displacement of [3H]D-Asp from human EAAT3 receptor expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.32, ALogP 4.72, HBA 5, HBD 1, PSA 76.11, QED 0.75
Compound (SMILES): c1ccc(-c2noc(-c3ccncc3)n2)nc1
InChIKey: PGEZOHXBGGUGOZ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive KinaseGlo Plus Max luminescent assay
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 224.22, ALogP 2.19, HBA 5, HBD 0, PSA 64.7, QED 0.67
Compound (SMILES): c1ccc(-c2noc(-c3ccco3)n2)nc1
InChIKey: MKZUFQNXBHOCHV-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive KinaseGlo Plus luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 213.2, ALogP 2.39, HBA 5, HBD 0, PSA 64.95, QED 0.65
Compound (SMILES): O=C(Oc1nc(-c2ccccn2)no1)c1ccc(-c2ccccc2)cc1
InChIKey: QVEWIBAYDQPJFL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive KinaseGlo Plus Max luminescent assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 343.34, ALogP 4.02, HBA 6, HBD 0, PSA 78.11, QED 0.52
Compound (SMILES): COc1ccccc1-c1nc(-c2ccccn2)no1
InChIKey: JCQQRWFKXLYVTR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive KinaseGlo Plus Max luminescent assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 253.26, ALogP 2.81, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): C=CCNC(=N)SCCCN1C(=O)C2=C(C1=O)n1ccc3cccc(c31)C1Cc3ccccc3N21
InChIKey: LIAFRECYLMRUSI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/CycD1
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 483.6, ALogP 4.13, HBA 6, HBD 2, PSA 81.43, QED 0.18
Compound (SMILES): CCc1ccc(NC(=O)c2ccccc2C)cc1Nc1nc(-c2cccnc2)c[nH]1
InChIKey: VDFZHWLACAIFML-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 397.48, ALogP 5.34, HBA 4, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): CCc1ccc(NC(=O)c2cccc(C)c2)cc1Nc1nc(-c2cccnc2)c[nH]1
InChIKey: NBYOBEJEMABMLZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 397.48, ALogP 5.34, HBA 4, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): CCc1ccc(NC(=O)c2ccc(C)cc2)cc1Nc1nc(-c2cccnc2)c[nH]1
InChIKey: PKGOZISJQSOFRX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 397.48, ALogP 5.34, HBA 4, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2C)cc1Nc1nc(-c2cccnc2)c[nH]1
InChIKey: VZVOUTNPQIKOPB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 383.46, ALogP 5.08, HBA 4, HBD 3, PSA 82.7, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(C)c(Nc2nc(-c3ccccc3)c[nH]2)c1
InChIKey: KGUQFZKNOCVDSW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.37, ALogP 4.09, HBA 3, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(C)c(Nc2nc(-c3cccnc3)c[nH]2)c1
InChIKey: GRFLVOBVUSPSKY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 307.36, ALogP 3.48, HBA 4, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nc(-c2ccccc2)c[nH]1
InChIKey: XJSONPWAOSFLQL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 368.44, ALogP 5.38, HBA 3, HBD 3, PSA 69.81, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nc(-c2cccnc2)c[nH]1
InChIKey: FARDRMIPGUAUFZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 369.43, ALogP 4.78, HBA 4, HBD 3, PSA 82.7, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nc(-c2ccncc2)c[nH]1
InChIKey: PKLGMAIBQNEJHW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 4.78, HBA 4, HBD 3, PSA 82.7, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2ccccc2)c[nH]1
InChIKey: PYBAZHGZNAJHSN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.62, ALogP 5.13, HBA 5, HBD 3, PSA 76.29, QED 0.34
Compound (SMILES): CNC(=N)SCCCn1c(=O)c2c(c1=O)n1c3ccccc3cc1c1cccc3ccn2c31
InChIKey: MTYBEFAXRMHIIW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/CycD1
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 455.54, ALogP 3.89, HBA 7, HBD 2, PSA 83.77, QED 0.24
Compound (SMILES): N=C(Nc1ccccc1)SCCCN1C(=O)C2=C(C1=O)n1ccc3cccc(c31)C1Cc3ccccc3N21
InChIKey: ZKGCHTUYVMLBSI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/CycD1
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 519.63, ALogP 5.47, HBA 6, HBD 2, PSA 81.43, QED 0.16
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccccc1O
InChIKey: AEICYOGNGQXPJB-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.68, ALogP 3.3, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChIKey: LVJLXLXVWDOXCC-BQWGFPJXSA-N
Target: Adrenomedullin receptor, AM2; CALCRL/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human adrenomedullin 2 receptor expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 3426
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChIKey: RLKYTIXOYWIXQK-MXGFYXNCSA-N
Target: Adrenomedullin receptor, AM2; CALCRL/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human adrenomedullin 2 receptor expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 3441.99
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChIKey: JXTWPKPSAOKCLS-GNZKQNJCSA-N
Target: Adrenomedullin receptor, AM2; CALCRL/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human adrenomedullin 2 receptor expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 3492.05
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChIKey: DSMQHSCNENFKPV-GNZKQNJCSA-N
Target: Adrenomedullin receptor, AM2; CALCRL/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human adrenomedullin 2 receptor expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 3492.05
Compound (SMILES): CNC(=N)SCCCN1C(=O)C2=C(C1=O)n1ccc3cccc(c31)C1Cc3ccccc3N21
InChIKey: RUKXABJVRPYOJF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/CycD1
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 457.56, ALogP 3.57, HBA 6, HBD 2, PSA 81.43, QED 0.27
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccccc1O
InChIKey: AEICYOGNGQXPJB-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.68, ALogP 3.3, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChIKey: VDLYRUOYUCCKKR-BQWGFPJXSA-N
Target: Adrenomedullin receptor, AM2; CALCRL/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human adrenomedullin 2 receptor expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 3427.97
Compound (SMILES): N=C(N)SCCCn1c(=O)c2c(c1=O)n1c3ccccc3cc1c1cccc3ccn2c31
InChIKey: RUTCIZOQGCWURK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/CycD1
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 441.52, ALogP 3.63, HBA 7, HBD 2, PSA 97.76, QED 0.25
Compound (SMILES): CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OCC)C1
InChIKey: WJHMSNNJLVHLAU-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 396.45, ALogP 2.58, HBA 8, HBD 0, PSA 105.41, QED 0.69
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccccc1O
InChIKey: AEICYOGNGQXPJB-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.68, ALogP 3.3, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): CCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: YKVKEAZDIIKMGP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 385.94, ALogP 7, HBA 2, HBD 1, PSA 42.23, QED 0.4
Compound (SMILES): CCCCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: AMSKXPFBGSQUHE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 413.99, ALogP 7.78, HBA 2, HBD 1, PSA 42.23, QED 0.33
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)O)cc32)c(C(C)C)c1
InChIKey: CXUNYDBSYPMDGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 540.13, ALogP 8.24, HBA 4, HBD 1, PSA 76.37, QED 0.26
Compound (SMILES): c1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: FDOUKQXLQIXJFX-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CC[C@H]3CN[C@H]3C2)cn1
InChIKey: YHOMDZMYCWJHFA-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 223.71, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): N#Cc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: DHAPEAFRILEWCS-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 214.27, ALogP 0.75, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): COc1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: LCZKBGIGJPKGQW-CABZTGNLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): N#Cc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Br
InChIKey: LDWPOKRYKSONRV-KWQFWETISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 293.17, ALogP 1.51, HBA 4, HBD 1, PSA 51.95, QED 0.8
Compound (SMILES): N/C(=N/O)c1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: BRFWSJMNTHJXBN-LDYMZIIASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 247.3, ALogP -0.03, HBA 5, HBD 3, PSA 86.77, QED 0.3
Compound (SMILES): c1cncc(N2C[C@@H]3CCNC[C@@H]32)c1
InChIKey: NHOKDBHEVHBXTJ-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): N#Cc1cncc(N2C[C@H]3CCNC[C@H]32)c1
InChIKey: YKOUMOZMCMIKMG-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 214.27, ALogP 0.75, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): N#Cc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Br
InChIKey: LLPVKQBBRMQRGH-KWQFWETISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 293.17, ALogP 1.51, HBA 4, HBD 1, PSA 51.95, QED 0.8
Compound (SMILES): NC(=O)c1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Br
InChIKey: USBWZALTSNTXBS-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 311.18, ALogP 0.74, HBA 4, HBD 2, PSA 71.25, QED 0.79
Compound (SMILES): COc1cncc(N2C[C@@H]3CCNC[C@@H]32)c1
InChIKey: IQCDZVRYLPBQRD-CABZTGNLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): c1ncc(N2C[C@@H]3CCNC[C@@H]32)cn1
InChIKey: XJFDNBHNRYAQBA-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 190.25, ALogP 0.27, HBA 4, HBD 1, PSA 41.05, QED 0.69