lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(OC)c(OC)c1
InChIKey: NOIBJKOGTIRXOG-CDKLIATISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in mouse HN9.10 cells assessed as [35S]GTPgammaS binding
Measurement: EC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 1143.4
Compound (SMILES): CC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: DORMVCLDXDMKMM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.46, ALogP 4.44, HBA 6, HBD 1, PSA 91.61, QED 0.44
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccccc1)=N\O
InChIKey: GGONHNYGVKPNSO-RGEXLXHISA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 305.38, ALogP 2.54, HBA 4, HBD 3, PSA 90.79, QED 0.28
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: YANGEESWIGIKOP-UUWRZZSWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 641.3, ALogP 7.77, HBA 6, HBD 0, PSA 50.6, QED 0.13
Compound (SMILES): CC(C)C1(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O
InChIKey: HXVAXOYPIPUCRY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to human EP3
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 362.39, ALogP 3.31, HBA 4, HBD 2, PSA 88.26, QED 0.75
Compound (SMILES): c1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIKey: CZWQBSKNHUVZLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O46635
Assay: Agonist activity at 5HT2A receptor in dog femoral artery
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 239.32, ALogP 1.76, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCCCN)c1
InChIKey: GXGVWEMSSIKHOZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.95, ALogP 6.27, HBA 4, HBD 2, PSA 68.37, QED 0.35
Compound (SMILES): CC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: DORMVCLDXDMKMM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.46, ALogP 4.44, HBA 6, HBD 1, PSA 91.61, QED 0.44
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccccc1)=N\O
InChIKey: GGONHNYGVKPNSO-RGEXLXHISA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 305.38, ALogP 2.54, HBA 4, HBD 3, PSA 90.79, QED 0.28
Compound (SMILES): CC(C)C1(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O
InChIKey: HXVAXOYPIPUCRY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor in human U2OS cells expressing Gqi5 assessed as inhibition of PGE2-induced response after 24 hrs by FLIPR assay
Measurement: Ki > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.39, ALogP 3.31, HBA 4, HBD 2, PSA 88.26, QED 0.75
Compound (SMILES): c1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIKey: CZWQBSKNHUVZLI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 22300 nM (pChEMBL 4.6519999504089355)
Descriptors: MW 239.32, ALogP 1.76, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCCCN)c1
InChIKey: GXGVWEMSSIKHOZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: PDSP Secondary Binding target: SLC6A2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 5806.31 nM (pChEMBL 5.239999771118164)
Descriptors: MW 432.95, ALogP 6.27, HBA 4, HBD 2, PSA 68.37, QED 0.35
Compound (SMILES): CC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: DORMVCLDXDMKMM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells after 30 mins by FluxOR thallium assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 473.46, ALogP 4.44, HBA 6, HBD 1, PSA 91.61, QED 0.44
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccccc1)=N\O
InChIKey: GGONHNYGVKPNSO-RGEXLXHISA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 305.38, ALogP 2.54, HBA 4, HBD 3, PSA 90.79, QED 0.28
Compound (SMILES): CC(C)C1(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O
InChIKey: HXVAXOYPIPUCRY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34980
Assay: Antagonist activity at rat EP3 receptor expressed in human U2OS cells co-expressing Gqi5 assessed as inhibition of PGE2-induced response after 24 hrs by FLIPR assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 362.39, ALogP 3.31, HBA 4, HBD 2, PSA 88.26, QED 0.75
Compound (SMILES): c1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIKey: CZWQBSKNHUVZLI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 239.32, ALogP 1.76, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCCCN)c1
InChIKey: GXGVWEMSSIKHOZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 5214.35 nM (pChEMBL 5.28000020980835)
Descriptors: MW 432.95, ALogP 6.27, HBA 4, HBD 2, PSA 68.37, QED 0.35
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccccc1)=N\O
InChIKey: GGONHNYGVKPNSO-RGEXLXHISA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 305.38, ALogP 2.54, HBA 4, HBD 3, PSA 90.79, QED 0.28
Compound (SMILES): CC(C)C1(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O
InChIKey: HXVAXOYPIPUCRY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3c receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced calcium mobilization after 24 hrs by FLIPR assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 362.39, ALogP 3.31, HBA 4, HBD 2, PSA 88.26, QED 0.75
Compound (SMILES): c1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIKey: CZWQBSKNHUVZLI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 239.32, ALogP 1.76, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCCCN)c1
InChIKey: GXGVWEMSSIKHOZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: PDSP Secondary Binding target: TSPO - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 522.4 nM (pChEMBL 6.28000020980835)
Descriptors: MW 432.95, ALogP 6.27, HBA 4, HBD 2, PSA 68.37, QED 0.35
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccccc1)=N\O
InChIKey: GGONHNYGVKPNSO-RGEXLXHISA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 305.38, ALogP 2.54, HBA 4, HBD 3, PSA 90.79, QED 0.28
Compound (SMILES): c1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIKey: CZWQBSKNHUVZLI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 239.32, ALogP 1.76, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCCCN)c1
InChIKey: GXGVWEMSSIKHOZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: AGTR1
Measurement: IC50 = 3604.72 nM (pChEMBL 5.440000057220459)
Descriptors: MW 432.95, ALogP 6.27, HBA 4, HBD 2, PSA 68.37, QED 0.35
Compound (SMILES): c1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIKey: CZWQBSKNHUVZLI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 239.32, ALogP 1.76, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCCCN)c1
InChIKey: GXGVWEMSSIKHOZ-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: APLNR
Measurement: IC50 = 3353.98 nM (pChEMBL 5.46999979019165)
Descriptors: MW 432.95, ALogP 6.27, HBA 4, HBD 2, PSA 68.37, QED 0.35
Compound (SMILES): c1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIKey: CZWQBSKNHUVZLI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 239.32, ALogP 1.76, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCCCN)c1
InChIKey: GXGVWEMSSIKHOZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: CHRM2
Measurement: IC50 = 4601.91 nM (pChEMBL 5.340000152587891)
Descriptors: MW 432.95, ALogP 6.27, HBA 4, HBD 2, PSA 68.37, QED 0.35
Compound (SMILES): c1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIKey: CZWQBSKNHUVZLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in CHO-K1 cells assessed as increase of fluorescence based calcium mobilization by FLIPR assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 239.32, ALogP 1.76, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCCCN)c1
InChIKey: GXGVWEMSSIKHOZ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR1
Measurement: IC50 = 5074.25 nM (pChEMBL 5.289999961853027)
Descriptors: MW 432.95, ALogP 6.27, HBA 4, HBD 2, PSA 68.37, QED 0.35
Compound (SMILES): c1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIKey: CZWQBSKNHUVZLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from recombinant human 5-HT2C receptor transfected in Swiss mouse 3T3 cells after 150 mins by scintillation proximity assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 239.32, ALogP 1.76, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCCCN)c1
InChIKey: GXGVWEMSSIKHOZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR119
Measurement: IC50 = 4167.43 nM (pChEMBL 5.380000114440918)
Descriptors: MW 432.95, ALogP 6.27, HBA 4, HBD 2, PSA 68.37, QED 0.35
Compound (SMILES): c1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIKey: CZWQBSKNHUVZLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in CHO K1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.32, ALogP 1.76, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCCCN)c1
InChIKey: GXGVWEMSSIKHOZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183
Measurement: IC50 = 2632.25 nM (pChEMBL 5.579999923706055)
Descriptors: MW 432.95, ALogP 6.27, HBA 4, HBD 2, PSA 68.37, QED 0.35
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCCCN)c1
InChIKey: GXGVWEMSSIKHOZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR35
Measurement: IC50 = 3929.62 nM (pChEMBL 5.409999847412109)
Descriptors: MW 432.95, ALogP 6.27, HBA 4, HBD 2, PSA 68.37, QED 0.35
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCCCN)c1
InChIKey: GXGVWEMSSIKHOZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR65
Measurement: IC50 = 2905.32 nM (pChEMBL 5.539999961853027)
Descriptors: MW 432.95, ALogP 6.27, HBA 4, HBD 2, PSA 68.37, QED 0.35
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCCCN)c1
InChIKey: GXGVWEMSSIKHOZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: S1PR1
Measurement: IC50 = 3253.73 nM (pChEMBL 5.489999771118164)
Descriptors: MW 432.95, ALogP 6.27, HBA 4, HBD 2, PSA 68.37, QED 0.35
Compound (SMILES): CN1CCN(C(=O)Nc2ccccc2)CC1
InChIKey: SXNAOFHNRSEHNL-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.29, ALogP 1.47, HBA 2, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2
InChIKey: AYQBYSPEGRYKFA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 395.5, ALogP 4.36, HBA 4, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): O=C(c1ccccc1)c1c2c(cc3sc4ccccc4[n+]13)-c1cccc3cccc-2c13
InChIKey: GRPXMPJLCXRKPZ-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 414.51, ALogP 6.67, HBA 2, HBD 0, PSA 21.17, QED 0.23
Compound (SMILES): Cc1nc(/N=N\c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: CMVLDSZYDWJTCG-MRCUWXFGSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2cccnc12)C(C)C
InChIKey: ZZOADACMNMEUIP-SNRMKQJTSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 425.53, ALogP 1.91, HBA 5, HBD 3, PSA 103.43, QED 0.63
Compound (SMILES): CCCc1cc(-c2nc(-c3ccc(Cl)cc3)cs2)ccn1
InChIKey: QAIDAYZZJYOOJH-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12772
Assay: Inhibition of SREBP2 activation expressed in CHO-K1 cells co-transfected with pSRE-Luc plasmid assessed as inhibition of luciferase expression after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 314.84, ALogP 5.48, HBA 3, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(Br)cc1)c1c(C)n[nH]c1O
InChIKey: VRCYCOGRLSIOPJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.22, ALogP 3.1, HBA 4, HBD 4, PSA 97.82, QED 0.57
Compound (SMILES): CCN(CC)c1nc(-c2ccccc2)nc2ccccc12
InChIKey: AOKXQURIGCNUKW-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 277.37, ALogP 4.14, HBA 3, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)CCN2CCc3ccccc3C2)cc1
InChIKey: RTIXNDCLLAJULP-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.4, ALogP 3.38, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)Nc1c(C)ccc2ncccc12
InChIKey: RJOFMOVKRIZIEQ-IEZWGBDMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 425.53, ALogP 1.98, HBA 5, HBD 3, PSA 103.43, QED 0.63
Compound (SMILES): COc1ccc(Cc2nc3ccccc3n2C)cc1
InChIKey: XPNYZWLZWQSCIO-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 252.32, ALogP 3.17, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ccc(C)nc12)C(C)C
InChIKey: WBBFOBIZJXHHPQ-VDGAXYAQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 439.56, ALogP 2.22, HBA 5, HBD 3, PSA 103.43, QED 0.61
Compound (SMILES): CCn1c(=N)n(CC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: POVWSKXGPQSWKT-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. SAR analysis of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  25200 nM (pChEMBL 4.598999977111816)
Descriptors: MW 348.23, ALogP 4.13, HBA 4, HBD 1, PSA 50.78, QED 0.71
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(O)c3)n2)s1
InChIKey: SSKDIYUXTMPSAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 360.46, ALogP 4.37, HBA 7, HBD 3, PSA 87.14, QED 0.63
Compound (SMILES): CCc1cc2c(N3CCN(c4nnc(CC)s4)CC3)ncnc2s1
InChIKey: DHKNVMARWYPUJF-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Fluorescence Polarization Assay: Assays effective in monitoring the inhibition of the MLL binding to menin were developed during experiments performed during the development of embodiments of the present invention. A fluorescein-labeled 12-amino acid peptide derived from MLL containing the high affinity menin binding motif was produced (Yokoyama et al., Cell., 2005. 123(2): p. 207-18., herein incorporated by reference in its entirety). Upon binding of the peptide (1.7 kDa) to the much larger menin (-67 kDa), the rotational correlation time of the fluorophore (peptide labeled with fluorescein at N-terminus) changes significantly, resulting in a substantial increase in the measured fluorescence polarization and fluorescence anisotropy (excitation at 500 nm, emission at 525 nm). The fluorescence polarization (FP) assay was utilized to determine the Kd for the binding of menin and the MLL peptide using a serial dilution of menin and 50 nM fluorescein-labeled MLL peptide.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 360.51, ALogP 2.99, HBA 8, HBD 0, PSA 58.04, QED 0.71
Compound (SMILES): CCCc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1
InChIKey: KTLFAYUWRFDURJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes incubated for 1 hr by Microbeta Topcount instrument based analysis
Measurement: Ki = 1088 nM (pChEMBL 5.960000038146973)
Descriptors: MW 354.49, ALogP 3.2, HBA 4, HBD 1, PSA 35.94, QED 0.79
Compound (SMILES): Nc1nc(Nc2cccc(F)c2)nc2ccccc12
InChIKey: GMSVPBCCVMQLIL-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 254.27, ALogP 3.09, HBA 4, HBD 2, PSA 63.83, QED 0.74
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIKey: WMWHVTDZNIVNIE-IVGNLCKYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 407.45, ALogP 2.24, HBA 6, HBD 3, PSA 77.99, QED 0.41
Compound (SMILES): CC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)CCN(C)C)c1ccccc1CC2
InChIKey: TZWHYEACBSUGNR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 1792 nM (pChEMBL 5.75)
Descriptors: MW 395.5, ALogP 4.36, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): c1ccc(COc2ccc(CNCc3cccnc3)cc2)cc1
InChIKey: FUFUDQMKECPDLX-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 ~ 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 304.39, ALogP 3.95, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): Fc1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: NRYHKDJEPGDAGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using EFPIYDFLPAKKK-CONH2 as substrate and ATP after 180 mins by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.36, ALogP 3.35, HBA 5, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5cccs5)c4)cc(OC)c3)cc2C(F)(F)F)CC1
InChIKey: CPTHLCALGNOEEX-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of human EphA2 by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 623.7, ALogP 6.48, HBA 7, HBD 2, PSA 86.8, QED 0.22
Compound (SMILES): CC1CCCN(CCC(=O)Nc2ccc(Br)cc2)C1
InChIKey: FEJOULHSKJVETA-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.25, ALogP 3.51, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)(CO)NCc1cc(Br)ccc1OCc1ccccc1
InChIKey: RJAPAJNDQQTHRE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity to C-terminus C9-tagged immobilized CCR5 by SPR analysis
Measurement: Kd = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 364.28, ALogP 3.89, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): N=c1n(CCO)c2ccccc2n1Cc1ccccc1
InChIKey: YTJQAGSMSDEPLX-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]-alpha-methylglucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.33, ALogP 1.96, HBA 4, HBD 2, PSA 53.94, QED 0.75
Compound (SMILES): O=C(NCCN1CCOCC1)c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: VCVSLRJQDFXTIZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 = 335.3 nM (pChEMBL 6.46999979019165)
Descriptors: MW 382.49, ALogP 2.66, HBA 6, HBD 1, PSA 59.39, QED 0.71
Compound (SMILES): c1ccc(-c2csc(N3CCOCC3)n2)cc1
InChIKey: MRNNJVNMXOZEQC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of prostate-specific antigen secretion into media after 3 days
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 246.33, ALogP 2.65, HBA 4, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC/C=C/c2ccccc2)cc1
InChIKey: OUDXSXXWOUEWBF-QPJJXVBHSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of 6His-tagged PRMT1 (11 to 353 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 316.43, ALogP 2.18, HBA 3, HBD 2, PSA 72.19, QED 0.77
Compound (SMILES): Oc1ccnc2c1ccc1c(O)ccnc12
InChIKey: SLIBCJURSADKPV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 212.21, ALogP 2.19, HBA 4, HBD 2, PSA 66.24, QED 0.56
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)C
InChIKey: POKZVJVCUGVHME-FIRPJDEBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.58, ALogP 1.92, HBA 4, HBD 3, PSA 90.54, QED 0.62
Compound (SMILES): CN(C)CCOCCOc1ccccc1-c1ccccc1
InChIKey: ZGOMUTATTZSWNQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H](-)CGP12177 from human beta2-AR expressed in CHOK1 cells after 2 hrs by TopCount microscintillation counting method
Measurement: Kd = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 285.39, ALogP 3.31, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): Fc1ccc(COc2ccccc2CNCc2ccncc2)cc1
InChIKey: IGEXJNMXYNLBFU-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 ~ 100000 nM (pChEMBL 4)
Descriptors: MW 322.38, ALogP 4.09, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]ccc2c1)C(C)C
InChIKey: CPJCDIAPGXTNBU-JVPBZIDWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 413.52, ALogP 1.85, HBA 4, HBD 4, PSA 106.33, QED 0.56
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCN)C(=O)NNc1ccccc1)C(C)C
InChIKey: KGALEDDRBNKPDD-XIRDDKMYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 406.53, ALogP 0.1, HBA 6, HBD 6, PSA 137.38, QED 0.27
Compound (SMILES): Cc1c(C)n(CC(O)CNc2ccccc2)c2ccccc12
InChIKey: PAJRUSOEFAOLLP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 expressed in mouse P1.HTR cells assessed as inhibition of Kyn production incubated for 16 hrs by HPLC analysis
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 294.4, ALogP 3.73, HBA 3, HBD 2, PSA 37.19, QED 0.75
Compound (SMILES): C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O
InChIKey: IQDIERHFZVCNRZ-LRCDAWNTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.65, ALogP 3.89, HBA 4, HBD 2, PSA 60.77, QED 0.61
Compound (SMILES): COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3
InChIKey: ILNSWVUXAPSPEH-USXIJHARSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of human OCT1 expressed in HEK293 cells assessed as reduction in ASP+ substrate uptake by microplate reader based analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 257.38, ALogP 3.04, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): CCOc1c(Cl)cc(CNCC(O)c2ccccc2)cc1OC
InChIKey: XVXWWBFSBXFBOS-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 335.83, ALogP 3.57, HBA 4, HBD 2, PSA 50.72, QED 0.77
Compound (SMILES): CCCCn1c(N)nc2ccccc21
InChIKey: BPFMGSARUNSBFM-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as NF-kappaB induction by liquid handler-assisted reporter gene assay
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 189.26, ALogP 2.42, HBA 3, HBD 1, PSA 43.84, QED 0.81
Compound (SMILES): O=C1Oc2ccccc2C(=O)/C1=C/Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIKey: GDLAPCMFJZNZHI-WQLSENKSSA-N
Target: Ribonucleotide reductase (PROTEIN COMPLEX), Homo sapiens
UniProt: P23921
Assay: holoenzyme assay: A diverse compound library from NCI Developmental Therapeutics Program (DTP) was subjected to a virtual screening process to identify potential RR inhibitors. The DTP library contains 2,000 different compounds. A novel ligand binding pocket on human RRM2 identified from the X-ray crystal structure (PDB 2UW2) was selected to identify potential inhibitor compounds that were in close proximity to the RRM1/RRM2 interface but distant from the dityrosyl-diiron center in order to avoid iron chelating side effects. This ligand binding pocket, which consists of 32 amino acid residues conserved among human and mouse RRM2 protein families, is in close proximity to the RRM1/RRM2 interface. The structure of the ligand binding pocket is set forth in FIG. 4. The pocket consists of helices α7, α8, and α10 at the C-terminal domain. The narrow interior end of the V-shaped pocket is lined up with hydrophobic residues near the back of dityrosyl diiron cluster center. Polar residues such as D271, R330, and E334 that are located near the open-end of the pocket may potentially interact with the flexible C-terminus. The pocket is lined mostly with interior hydrophobic residues with charged residues exposed to the surface.
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 380.38, ALogP 3.32, HBA 8, HBD 3, PSA 108.75, QED 0.21
Compound (SMILES): CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1
InChIKey: KTHVBAZBLKXIHZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 3.85, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1
InChIKey: ZBSSIYGXZQZYDM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 333.43, ALogP 1.94, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): Cc1cc(-c2ccncc2)n2ncc(-c3ccccc3)c2n1
InChIKey: BDYLEIKJEYPCEO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67568 nM (pChEMBL 4.170000076293945)
Descriptors: MW 286.34, ALogP 3.77, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): O=c1cc(-c2ccccc2)cc(-c2ccccc2)n1O
InChIKey: VBAHGZFODNVOAQ-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant GLO1 expressed in Escherichia coli BL21 assessed as decrease in reduced glutathione level after 1 hr by Ellman's method
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 263.3, ALogP 3.42, HBA 3, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): COc1ccc(-c2nnc3oc(O)c(CCO)c(C)c2-3)cc1
InChIKey: AXWLVMDPTPBXMT-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.31, ALogP 2.4, HBA 6, HBD 2, PSA 88.61, QED 0.77
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1COc1ccc(F)cc1
InChIKey: NYWREHRGJLDICR-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. Effect of RAD 52 Inhibitors on Growth of CAPAN-1 Cells Measured in Cell-Based System Using Imaging - 7018-03_Inhibitor_Dose_DryPowder_Activity_Set3.   (Class of assay: confirmatory) 
Measurement: AC50 = 18670 nM (pChEMBL 4.730000019073486)
Descriptors: MW 402.47, ALogP 5.13, HBA 3, HBD 2, PSA 46.28, QED 0.49
Compound (SMILES): COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1
InChIKey: IDEBMNCCBLHGNO-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 284.32, ALogP 1.27, HBA 7, HBD 2, PSA 114.08, QED 0.85
Compound (SMILES): NCCc1nc(-c2ccccc2)cs1
InChIKey: PBZAFLUKYPTHFG-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 204.3, ALogP 2.31, HBA 3, HBD 1, PSA 38.91, QED 0.83
Compound (SMILES): c1ccc(CNc2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIKey: QAIMUUJJAJBPCL-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4 gamma 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62448
Assay: Inhibition of mouse p97 expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 4.85, HBA 4, HBD 2, PSA 49.84, QED 0.53
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2
InChIKey: AYQBYSPEGRYKFA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001163a NR1I3
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 395.5, ALogP 4.36, HBA 4, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): Cc1nc(/N=N\c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: CMVLDSZYDWJTCG-MRCUWXFGSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2cccnc12)C(C)C
InChIKey: ZZOADACMNMEUIP-SNRMKQJTSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 425.53, ALogP 1.91, HBA 5, HBD 3, PSA 103.43, QED 0.63
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(Br)cc1)c1c(C)n[nH]c1O
InChIKey: VRCYCOGRLSIOPJ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 363.22, ALogP 3.1, HBA 4, HBD 4, PSA 97.82, QED 0.57
Compound (SMILES): CCN(CC)c1nc(-c2ccccc2)nc2ccccc12
InChIKey: AOKXQURIGCNUKW-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 53100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 277.37, ALogP 4.14, HBA 3, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)Nc1c(C)ccc2ncccc12
InChIKey: RJOFMOVKRIZIEQ-IEZWGBDMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 56130 nM (pChEMBL 4.25)
Descriptors: MW 425.53, ALogP 1.98, HBA 5, HBD 3, PSA 103.43, QED 0.63
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ccc(C)nc12)C(C)C
InChIKey: WBBFOBIZJXHHPQ-VDGAXYAQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 439.56, ALogP 2.22, HBA 5, HBD 3, PSA 103.43, QED 0.61
Compound (SMILES): Nc1nc(Nc2cccc(F)c2)nc2ccccc12
InChIKey: GMSVPBCCVMQLIL-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 254.27, ALogP 3.09, HBA 4, HBD 2, PSA 63.83, QED 0.74
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIKey: WMWHVTDZNIVNIE-IVGNLCKYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 407.45, ALogP 2.24, HBA 6, HBD 3, PSA 77.99, QED 0.41
Compound (SMILES): c1ccc(-c2csc(N3CCOCC3)n2)cc1
InChIKey: MRNNJVNMXOZEQC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 246.33, ALogP 2.65, HBA 4, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): Oc1ccnc2c1ccc1c(O)ccnc12
InChIKey: SLIBCJURSADKPV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 212.21, ALogP 2.19, HBA 4, HBD 2, PSA 66.24, QED 0.56
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)C
InChIKey: POKZVJVCUGVHME-FIRPJDEBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 428.58, ALogP 1.92, HBA 4, HBD 3, PSA 90.54, QED 0.62
Compound (SMILES): CN(C)CCOCCOc1ccccc1-c1ccccc1
InChIKey: ZGOMUTATTZSWNQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)CGP12177 from human beta1-AR expressed in CHOK1 cells after 2 hrs by TopCount microscintillation counting method
Measurement: Kd = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 285.39, ALogP 3.31, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]ccc2c1)C(C)C
InChIKey: CPJCDIAPGXTNBU-JVPBZIDWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 413.52, ALogP 1.85, HBA 4, HBD 4, PSA 106.33, QED 0.56
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCN)C(=O)NNc1ccccc1)C(C)C
InChIKey: KGALEDDRBNKPDD-XIRDDKMYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR2 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 13140 nM (pChEMBL 4.880000114440918)
Descriptors: MW 406.53, ALogP 0.1, HBA 6, HBD 6, PSA 137.38, QED 0.27
Compound (SMILES): C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O
InChIKey: IQDIERHFZVCNRZ-LRCDAWNTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.65, ALogP 3.89, HBA 4, HBD 2, PSA 60.77, QED 0.61