lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(C(C)C)C2=C1C(=O)CC(C)(C)C2
InChIKey: CMZFNIGZPFYNRY-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 461.48, ALogP 4.17, HBA 4, HBD 1, PSA 75.17, QED 0.75
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(C2CC2)C2=C1C(=O)CC(C)(C)C2
InChIKey: NPGRQAWXQPOZLD-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 459.47, ALogP 3.92, HBA 4, HBD 1, PSA 75.17, QED 0.76
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccc3cccnc23)C(C)(C)C)cc1OC
InChIKey: PNPAWTYPYNRXAF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 474.57, ALogP 3.82, HBA 6, HBD 3, PSA 120.66, QED 0.21
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccc(F)c2)C(C)(C)C)cc1OC
InChIKey: VSUFPSRHJYCSDN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 441.51, ALogP 3.41, HBA 5, HBD 3, PSA 107.77, QED 0.26
Compound (SMILES): CSc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1
InChIKey: USGPDRIRJBSDMM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 423.59, ALogP 4.29, HBA 4, HBD 3, PSA 89.31, QED 0.21
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)NC(NC(=O)Cc1ccc2c(c1)OCO2)C(C)(C)C
InChIKey: LSEJOJKLDAHQPT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 421.5, ALogP 3.29, HBA 5, HBD 3, PSA 107.77, QED 0.3
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccccc3C#N)cc12
InChIKey: ZSKAWWGVJNHUOM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 366.42, ALogP 4.79, HBA 5, HBD 1, PSA 70.83, QED 0.55
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4ccc(N(C)C)cc4)cc23)c(OC)c1
InChIKey: OSFGDKNWVPYGBC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.51, ALogP 4.99, HBA 6, HBD 1, PSA 59.51, QED 0.46
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4ccccc4)c3c2)c1
InChIKey: BGCGOPOCCSBTAD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 341.41, ALogP 4.92, HBA 4, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccccc3OC)cc12
InChIKey: BKHXRNGRGPVNKF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.44, ALogP 4.93, HBA 5, HBD 1, PSA 56.27, QED 0.52
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4ccccc4CN(C)C)cc23)c(OC)c1
InChIKey: PWSZCNDCXRAIBB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 428.54, ALogP 4.99, HBA 6, HBD 1, PSA 59.51, QED 0.43
Compound (SMILES): COc1ccc(NC(=S)NN)cc1
InChIKey: XFTUQILJEQYQHK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO (Ala2 to Gly403) overexpressed in Escherichia coli BL21 AI using L-tryptophan as substrate assessed as formation of kynurenine incubated for 5 mins in presence of p-dimethylaminobenzaldehyde
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 197.26, ALogP 0.86, HBA 3, HBD 3, PSA 59.31, QED 0.37
Compound (SMILES): Cc1c(C(=O)CC(C)C)cc(-c2ccc(Cl)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: IPKFVMVQPMZDFF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Allosteric modulator activity at alpha7 nAChR in human IMR32 cells assessed as stimulation of agonist-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 430.96, ALogP 4.98, HBA 4, HBD 1, PSA 82.16, QED 0.56
Compound (SMILES): Cc1c(C(=O)N(C)C)cc(-c2ccc(Cl)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: IGXFFZGRKCCDOP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Allosteric modulator activity at alpha7 nAChR in human IMR32 cells assessed as stimulation of agonist-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.92, ALogP 3.46, HBA 4, HBD 1, PSA 85.4, QED 0.7
Compound (SMILES): CCN(C)C(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: HHWCYMGVYISNRW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Allosteric modulator activity at alpha7 nAChR in human IMR32 cells assessed as stimulation of agonist-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.95, ALogP 3.85, HBA 4, HBD 1, PSA 85.4, QED 0.67
Compound (SMILES): Cc1c(C(=O)N(C)C(C)C)cc(-c2ccc(Cl)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: SHTINMMAYQAQJE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Allosteric modulator activity at alpha7 nAChR in human IMR32 cells assessed as stimulation of agonist-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.97, ALogP 4.23, HBA 4, HBD 1, PSA 85.4, QED 0.64
Compound (SMILES): Cc1c(C(=O)N2CCCC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: TZWOXZDMIVGYTP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Allosteric modulator activity at alpha7 nAChR in human IMR32 cells assessed as stimulation of agonist-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 443.96, ALogP 3.99, HBA 4, HBD 1, PSA 85.4, QED 0.66
Compound (SMILES): O=C(c1ccco1)c1cc2c(ccc3ccccc32)oc1=O
InChIKey: YAVOJTLDRYOQNZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 290.27, ALogP 3.77, HBA 4, HBD 0, PSA 60.42, QED 0.32
Compound (SMILES): CC(=O)c1c(Nc2ccc(Br)cc2)[nH]c2c(Br)ccc(Br)c2c1=O
InChIKey: KMZAXCJSAFYPSE-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain after 30 mins by fluorometric assay using pep1 as substrate
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 515, ALogP 5.76, HBA 3, HBD 2, PSA 61.96, QED 0.44
Compound (SMILES): CC(=O)c1c(Nc2ccc(Cl)cc2)[nH]c2c(Br)ccc(Cl)c2c1=O
InChIKey: URUPDOIKTMCJNA-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain after 30 mins by fluorometric assay using pep1 as substrate
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 426.1, ALogP 5.54, HBA 3, HBD 2, PSA 61.96, QED 0.54
Compound (SMILES): CC(=O)c1c(Nc2ccc(Cl)cc2Cl)[nH]c2c(Cl)ccc(Cl)c2c1=O
InChIKey: OOFXKIONTFSFIF-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain after 30 mins by fluorometric assay using pep1 as substrate
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.09, ALogP 6.09, HBA 3, HBD 2, PSA 61.96, QED 0.51
Compound (SMILES): CC(=O)c1c(Nc2cccc(C)c2)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O
InChIKey: CUBCGVOLNPCKPK-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain after 30 mins by fluorometric assay using pep1 as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.78, ALogP 4.34, HBA 5, HBD 2, PSA 105.1, QED 0.4
Compound (SMILES): CC(=O)c1c(Nc2ccccc2)[nH]c2c(Cl)ccc(F)c2c1=O
InChIKey: GBRCZEYULXUYHA-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain after 30 mins by fluorometric assay using pep1 as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.75, ALogP 4.27, HBA 3, HBD 2, PSA 61.96, QED 0.71
Compound (SMILES): COc1ccccc1CN(C)Cc1ccc(C(=O)c2ccc(OC)c(OC)c2)cc1
InChIKey: RDCJYQBTRRZJDX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 405.49, ALogP 4.58, HBA 5, HBD 0, PSA 48, QED 0.49
Compound (SMILES): COc1ccc(C(=O)c2ccc(CN(C)Cc3cccc(C)c3)cc2)cc1OC
InChIKey: IVCCFUHRUFOLOP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 389.5, ALogP 4.88, HBA 4, HBD 0, PSA 38.77, QED 0.52
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(OC)c(OC)c2)cc1
InChIKey: DPOLQHGQIDYDMV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 389.5, ALogP 4.96, HBA 4, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): COc1ccc(C(=O)c2ccc(CN(CCO)Cc3ccccc3)cc2)cc1OC
InChIKey: RZOHJSQDLPUILR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 405.49, ALogP 3.93, HBA 5, HBD 1, PSA 59, QED 0.52
Compound (SMILES): CC(C)C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: SVQUSXPSFACFNF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.83, ALogP 4.51, HBA 2, HBD 1, PSA 53.17, QED 0.73
Compound (SMILES): COc1ccccc1-c1csc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(SC(F)(F)F)cc2)n1
InChIKey: SWIHUIGRFYPTCP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]porcine glucagon from human recombinant glucagon receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 587.65, ALogP 6.97, HBA 7, HBD 2, PSA 91.76, QED 0.18
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(C2CCC2)C2=C1C(=O)CC(C)(C)C2
InChIKey: QQOJWKYNRIHJHJ-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 473.5, ALogP 4.31, HBA 4, HBD 1, PSA 75.17, QED 0.72
Compound (SMILES): COc1ccc(C(=O)c2ccc(/C=C/CN(C)Cc3ccccc3)cc2)cc1OC
InChIKey: YLNYALYMIPJJMT-JXMROGBWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 401.51, ALogP 5.08, HBA 4, HBD 0, PSA 38.77, QED 0.47
Compound (SMILES): COc1ccc(C(=O)c2ccc(CN(C)Cc3ccccc3)cc2)cc1
InChIKey: WQQMJTPJWKIZIZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 345.44, ALogP 4.56, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COc1ccc(C(=O)c2ccc(CN(C)Cc3ccccc3)cc2)cc1F
InChIKey: SZSKZDFELQPJIB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.43, ALogP 4.7, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc3ccccc3c2)cc1
InChIKey: OGJVKXNFFVJSHP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 365.48, ALogP 5.7, HBA 2, HBD 0, PSA 20.31, QED 0.41
Compound (SMILES): COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: XILNRORTJVDYRH-HKUYNNGSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 432.45, ALogP 3.27, HBA 7, HBD 2, PSA 76.89, QED 0.62
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)NC(NC(=O)Cc1ccc(Cl)cc1)C(C)(C)C
InChIKey: DIGAKFCCTOUXSA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 411.94, ALogP 4.22, HBA 3, HBD 3, PSA 89.31, QED 0.3
Compound (SMILES): Cc1ccc(=O)[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIKey: KTRAEBDEEZBUFG-IBGZPJMESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain by spectrofluorimeter
Measurement: IC50 = 64610 nM (pChEMBL 4.190000057220459)
Descriptors: MW 417.47, ALogP 1.91, HBA 4, HBD 3, PSA 108.13, QED 0.49
Compound (SMILES): COc1ccc(CNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2[nH]c(=O)ccc2C)cc1
InChIKey: FHESOODSDDZGLO-FQEVSTJZSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain by spectrofluorimeter
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 447.49, ALogP 1.92, HBA 5, HBD 3, PSA 117.36, QED 0.43
Compound (SMILES): COc1ccc(CNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2[nH]c(=O)ccc2C)cc1OC
InChIKey: ZGNHOHHVCKIEOX-IBGZPJMESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain by spectrofluorimeter
Measurement: IC50 = 35260 nM (pChEMBL 4.449999809265137)
Descriptors: MW 477.52, ALogP 1.93, HBA 6, HBD 3, PSA 126.59, QED 0.38
Compound (SMILES): Cc1ccc(=O)[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccn1
InChIKey: LRNCCJLOMNYMHL-IBGZPJMESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain by spectrofluorimeter
Measurement: IC50 = 34010 nM (pChEMBL 4.46999979019165)
Descriptors: MW 432.48, ALogP 1.35, HBA 5, HBD 3, PSA 121.02, QED 0.44
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3cccc(C#N)c3)cc12
InChIKey: JNXHXQYASIHEQE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.42, ALogP 4.79, HBA 5, HBD 1, PSA 70.83, QED 0.55
Compound (SMILES): Cc1c(C(=O)N2CCCCC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: NZSTYEGRWJXQSP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Allosteric modulator activity at alpha7 nAChR in human IMR32 cells assessed as stimulation of agonist-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.98, ALogP 4.38, HBA 4, HBD 1, PSA 85.4, QED 0.63
Compound (SMILES): CC(=O)c1c(Nc2ccc(C(C)(C)C)cc2)[nH]c2c(F)ccc(F)c2c1=O
InChIKey: SUVKDTBENLRJBS-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain after 30 mins by fluorometric assay using pep1 as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.4, ALogP 5.05, HBA 3, HBD 2, PSA 61.96, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3ccccc3)oc2c1
InChIKey: AYJKXHHUESVOBM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 240.22, ALogP 3.4, HBA 4, HBD 0, PSA 69.17, QED 0.51
Compound (SMILES): COc1ccc(C(=O)c2ccc(CN(CCN(C)C)Cc3ccccc3)cc2)cc1OC
InChIKey: ZJYMHWZZRSPNMH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 432.56, ALogP 4.5, HBA 5, HBD 0, PSA 42.01, QED 0.42
Compound (SMILES): Cc1ccc(=O)[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O
InChIKey: RMHYDAVQPGWTBQ-LBPRGKRZSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain by spectrofluorimeter
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.34, ALogP 0.08, HBA 4, HBD 3, PSA 122.12, QED 0.65
Compound (SMILES): CNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]c(=O)ccc1C
InChIKey: RRVIHQHSDNLSLH-ZDUSSCGKSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain by spectrofluorimeter
Measurement: IC50 = 91420 nM (pChEMBL 4.039999961853027)
Descriptors: MW 341.37, ALogP 0.34, HBA 4, HBD 3, PSA 108.13, QED 0.66
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]c(=O)ccc1C
InChIKey: QJBWEYVKEFPJIO-AWEZNQCLSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain by spectrofluorimeter
Measurement: IC50 = 40170 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.39, ALogP 0.73, HBA 4, HBD 3, PSA 108.13, QED 0.64
Compound (SMILES): Cc1ccc(=O)[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC(C)C
InChIKey: SRJOZHCSQLJGDA-HNNXBMFYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain by spectrofluorimeter
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.42, ALogP 1.12, HBA 4, HBD 3, PSA 108.13, QED 0.64
Compound (SMILES): Cc1ccc(=O)[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccc(F)cc1
InChIKey: CZRDIQFDNDMBEC-IBGZPJMESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain by spectrofluorimeter
Measurement: IC50 = 22130 nM (pChEMBL 4.659999847412109)
Descriptors: MW 435.46, ALogP 2.05, HBA 4, HBD 3, PSA 108.13, QED 0.47
Compound (SMILES): Cc1ccc(=O)[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: JMLCHEWVRCDKSE-SFHVURJKSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain by spectrofluorimeter
Measurement: IC50 = 84750 nM (pChEMBL 4.070000171661377)
Descriptors: MW 418.45, ALogP 1.3, HBA 5, HBD 3, PSA 121.02, QED 0.48
Compound (SMILES): Cc1ccc(=O)[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
InChIKey: KSPHISWEVLJUQD-FQEVSTJZSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain by spectrofluorimeter
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 431.49, ALogP 1.95, HBA 4, HBD 3, PSA 108.13, QED 0.45
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2[nH]c(=O)ccc2C)cc1
InChIKey: BDFPNAZRVUPIBF-NRFANRHFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain by spectrofluorimeter
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 461.52, ALogP 1.96, HBA 5, HBD 3, PSA 117.36, QED 0.4
Compound (SMILES): Cc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: RDBLNMQDEWOUIB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 209.25, ALogP 3.8, HBA 2, HBD 0, PSA 26.03, QED 0.61
Compound (SMILES): Cc1ccc2oc(-c3ccc([N+](=O)[O-])cc3)nc2c1
InChIKey: OTMXSZCCSFYOKJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 254.25, ALogP 3.71, HBA 4, HBD 0, PSA 69.17, QED 0.52
Compound (SMILES): CC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl
InChIKey: JTPUAPFJZODIST-ASMAMLKCSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 513.69, ALogP 3.8, HBA 7, HBD 3, PSA 108.39, QED 0.26
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccc(N)cc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl
InChIKey: PQIYAYICSPPBOY-WLOLSGMKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 511.64, ALogP 3.28, HBA 7, HBD 4, PSA 130.75, QED 0.23
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccc(N)cc3)cc2)cc1OC1CCCCC1.Cl.Cl
InChIKey: GJXOXZRRXUCBCQ-ZXVJYWQYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 551.71, ALogP 4.2, HBA 7, HBD 4, PSA 130.75, QED 0.21
Compound (SMILES): CCOc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)NS(C)(=O)=O
InChIKey: MNNKHSCZTWBKSS-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 498.61, ALogP 2.28, HBA 8, HBD 4, PSA 143.64, QED 0.29
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)NS(C)(=O)=O
InChIKey: ZOEWKLNYTOCOCA-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 512.63, ALogP 2.67, HBA 8, HBD 4, PSA 143.64, QED 0.29
Compound (SMILES): Cc1noc(C)c1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: WGIGFPRNVPLYPO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 425.85, ALogP 4.77, HBA 4, HBD 1, PSA 79.2, QED 0.51
Compound (SMILES): O=C(c1c[nH]cn1)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: ZZWNYUOBODAYCH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 396.81, ALogP 3.89, HBA 3, HBD 2, PSA 81.85, QED 0.55
Compound (SMILES): Cc1ccncc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: LPLGYKXGVGROOD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 421.86, ALogP 4.87, HBA 3, HBD 1, PSA 66.06, QED 0.51
Compound (SMILES): Cc1cccnc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: GADRQTVODGOWDX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 421.86, ALogP 4.87, HBA 3, HBD 1, PSA 66.06, QED 0.51
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc(SC(F)(F)F)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: XKURAAGCCZEBHF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]porcine glucagon from human recombinant glucagon receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 625.62, ALogP 7.98, HBA 6, HBD 2, PSA 82.53, QED 0.14
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(c2ccc3c(c2)CCC3)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: BPAUVSAWZVWRTJ-AREMUKBSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]porcine glucagon from human recombinant glucagon receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 597.62, ALogP 5.71, HBA 7, HBD 3, PSA 111.99, QED 0.21
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(c2ccc3c(c2)CCC3)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: DRIDAQWKYRIGBG-AREMUKBSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]porcine glucagon from human recombinant glucagon receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 581.62, ALogP 5.83, HBA 6, HBD 3, PSA 102.76, QED 0.23
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(N(Cc2ccc3c(c2)Cc2ccccc2-3)c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: BKFPJEBZTCJJRP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]porcine glucagon from human recombinant glucagon receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 580.11, ALogP 7.58, HBA 5, HBD 2, PSA 82.53, QED 0.18
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(N(Cc2ccc3c(c2)Cc2ccccc2-3)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: GKFODRKFKVOWTH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]porcine glucagon from human recombinant glucagon receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 613.66, ALogP 7.94, HBA 5, HBD 2, PSA 82.53, QED 0.17
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(N(Cc2ccc3c(c2)Cc2ccccc2-3)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: CTOLIBJXQJXWDY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]porcine glucagon from human recombinant glucagon receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 629.66, ALogP 7.82, HBA 6, HBD 2, PSA 91.76, QED 0.16
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CC(c2ccc(Cl)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: MYFXPJIUHYQWRX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]porcine glucagon from human recombinant glucagon receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 559.01, ALogP 7.06, HBA 4, HBD 2, PSA 79.29, QED 0.23
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CC(c2ccc(Cl)cc2)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: JTMDOZVHCVTETN-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]porcine glucagon from human recombinant glucagon receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 575.01, ALogP 6.94, HBA 5, HBD 2, PSA 88.52, QED 0.21
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CC(c2ccc(OC(F)(F)F)cc2)c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: DRBYFBHVRFFBIU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]porcine glucagon from human recombinant glucagon receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 575.01, ALogP 6.94, HBA 5, HBD 2, PSA 88.52, QED 0.21
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CC(c2ccc(OC(F)(F)F)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: NGUABMKOSJANPJ-SYIFMXBLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]porcine glucagon from human recombinant glucagon receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 624.56, ALogP 6.28, HBA 6, HBD 3, PSA 108.75, QED 0.18
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(C2CCCCC2)C2=C1C(=O)CC(C)(C)C2
InChIKey: QQMPSNBXVVTBPN-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 501.55, ALogP 5.09, HBA 4, HBD 1, PSA 75.17, QED 0.64
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: GKBZOXSFCMQPIU-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 509.53, ALogP 4.96, HBA 4, HBD 1, PSA 75.17, QED 0.54
Compound (SMILES): COc1ccccc1N1C(=O)C(c2c(C)[nH]n(-c3ccccc3)c2=O)(C(F)(F)F)C2=C1CC(C)(C)CC2=O
InChIKey: BKQARKHNCKFGHO-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 525.53, ALogP 4.97, HBA 5, HBD 1, PSA 84.4, QED 0.52
Compound (SMILES): Cc1cc(F)ccc1N1CCNCC1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SEXIEPVVCPDKMR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 477.42, ALogP 4.61, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): Cc1cc(F)ccc1C1CNCCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MINXROHIKJGKPW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 477.42, ALogP 5.37, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MINXROHIKJGKPW-LJQANCHMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.4266 nM (pChEMBL 9.369999885559082)
Descriptors: MW 477.42, ALogP 5.37, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): Cc1cc(F)ccc1[C@@H]1CNCCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MINXROHIKJGKPW-IBGZPJMESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 477.42, ALogP 5.37, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1
InChIKey: IOZGVQHWRJHCNZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 407.52, ALogP 3.57, HBA 4, HBD 3, PSA 98.54, QED 0.29
Compound (SMILES): COc1cc(CC(=O)NC(N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc(OC)c1
InChIKey: HJJJATPGUCNMJS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 437.54, ALogP 3.58, HBA 5, HBD 3, PSA 107.77, QED 0.26
Compound (SMILES): CCCCCC(=O)NC(N/C(=N/C#N)Nc1ccccc1C)C(C)(C)C
InChIKey: GHGVLTXNZDEUBL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 357.5, ALogP 3.9, HBA 3, HBD 3, PSA 89.31, QED 0.23
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)NC(NC(=O)Cc1ccccc1)C(C)(C)C
InChIKey: ZWNQHCCEMQRCSF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 377.49, ALogP 3.56, HBA 3, HBD 3, PSA 89.31, QED 0.32
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)c1
InChIKey: HFVRWWTWYSBUQT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.52, ALogP 3.65, HBA 5, HBD 3, PSA 107.77, QED 0.28
Compound (SMILES): CC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: OHGBRZXQKVPTQC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.33, ALogP 3.03, HBA 4, HBD 0, PSA 56.51, QED 0.64
Compound (SMILES): NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: XTVPYWZYYDVFFJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.31, ALogP 1.93, HBA 4, HBD 1, PSA 82.53, QED 0.69
Compound (SMILES): CC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCCC3
InChIKey: AKNVPVLDNRMSGG-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 300.35, ALogP 3.34, HBA 4, HBD 0, PSA 56.51, QED 0.64
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccc(C(=O)N(C)C)cc3)cc12
InChIKey: FPSSHDGVWLFGKY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.49, ALogP 4.62, HBA 5, HBD 1, PSA 67.35, QED 0.5
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: CPBWXEOHSJYUEV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.41, ALogP 4.92, HBA 4, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccccc3CN(C)C)cc12
InChIKey: OFPFHQYNZUOFRF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 4.98, HBA 5, HBD 1, PSA 50.28, QED 0.48
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(NCc4ccccc4)c3c2)cc1
InChIKey: RAHHIAKSSQZMMH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.47, ALogP 4.61, HBA 4, HBD 1, PSA 58.12, QED 0.55
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: TXXJGAWMXLGJRQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.48, ALogP 4.97, HBA 4, HBD 1, PSA 41.05, QED 0.52
Compound (SMILES): C[N+](C)=c1ccc2c(-c3ccccc3)c3cc4c5c(c3sc-2c1)CCCN5CCC4.F[P-](F)(F)(F)(F)F
InChIKey: XWOCGHDAQHRVDY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK2 cells assessed as enhancement of Calcein-AM uptake treated 30 mins before Calcein-AM challenge measured after 20 mins
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 411.59, ALogP 5.4, HBA 2, HBD 0, PSA 6.25, QED 0.3
Compound (SMILES): C[N+](C)=c1ccc2c(-c3ccccc3)c3cc4c5c(c3[se]c-2c1)CCCN5CCC4.F[P-](F)(F)(F)(F)F
InChIKey: PRBLWUOKOUWPIK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of verapamil-stimulated ATPase activity of human histidine10-tagged MDR1 expressed in BHK cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 458.49
Compound (SMILES): Cc1c(C(=O)N2CCOCC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: HMEWCPMLOGEQHX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Allosteric modulator activity at alpha7 nAChR in human IMR32 cells assessed as stimulation of agonist-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.96, ALogP 3.23, HBA 5, HBD 1, PSA 94.63, QED 0.65
Compound (SMILES): CCCN(CCO)C(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: IYSRGHYQXWLYJU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Allosteric modulator activity at alpha7 nAChR in human IMR32 cells assessed as stimulation of agonist-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 476, ALogP 3.6, HBA 5, HBD 2, PSA 105.63, QED 0.52
Compound (SMILES): CC(=O)c1c(Nc2ccc(Cl)cc2)[nH]c2c(F)ccc(F)c2c1=O
InChIKey: SQWZMEYHEZXKSQ-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain after 30 mins by fluorometric assay using pep1 as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.74, ALogP 4.41, HBA 3, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): CC(=O)c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c2c(F)ccc(F)c2c1=O
InChIKey: VMYZPXZWGRNDJA-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain after 30 mins by fluorometric assay using pep1 as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.29, ALogP 5.79, HBA 3, HBD 2, PSA 61.96, QED 0.39
Compound (SMILES): CC(=O)c1c(Nc2ccc(Br)cc2Br)[nH]c2c(Cl)ccc(C)c2c1=O
InChIKey: YIRUASIRQWZPIZ-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain after 30 mins by fluorometric assay using pep1 as substrate
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 484.58, ALogP 5.96, HBA 3, HBD 2, PSA 61.96, QED 0.45
Compound (SMILES): CC(=O)c1c(Nc2ccc(Cl)cc2F)[nH]c2c(Cl)ccc(C)c2c1=O
InChIKey: ZOKOBEQQPDPBLR-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain after 30 mins by fluorometric assay using pep1 as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.22, ALogP 5.23, HBA 3, HBD 2, PSA 61.96, QED 0.61
Compound (SMILES): CC(=O)c1c(Nc2cc(F)c(F)cc2F)[nH]c2c(Cl)ccc(C)c2c1=O
InChIKey: BTMZFQBBXZOCIU-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain after 30 mins by fluorometric assay using pep1 as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.75, ALogP 4.85, HBA 3, HBD 2, PSA 61.96, QED 0.5
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12
InChIKey: AVAACINZEOAHHE-VFZPANTDSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of long-lasting type calcium current (hICa) in Chinese Hamster Ovary (CHO) cells expressing hCav1.2 measured using IonWorks Quattro automated patch clamp platform
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.51, ALogP -1.6, HBA 7, HBD 5, PSA 162.06, QED 0.31
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)cc1OC1CCCCC1.Cl.Cl
InChIKey: BOOVWZSHSWNDCQ-LPCSYZHESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 552.7, ALogP 3.6, HBA 8, HBD 4, PSA 143.64, QED 0.26
Compound (SMILES): CC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)NS(C)(=O)=O
InChIKey: PSRIBYPGMDXJKD-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 528.7, ALogP 3.39, HBA 8, HBD 4, PSA 134.41, QED 0.22
Compound (SMILES): Cc1ncccc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: LHVMWZYDNJRAKK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 421.86, ALogP 4.87, HBA 3, HBD 1, PSA 66.06, QED 0.51
Compound (SMILES): O=C(c1cncs1)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: JURPYRJUHDRRPA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 413.86, ALogP 4.62, HBA 4, HBD 1, PSA 66.06, QED 0.53
Compound (SMILES): COc1cccc(N(Cc2cc(=O)[nH]c3c(F)cccc23)C(=O)c2scnc2C)c1
InChIKey: DQWWNWAMOMECBK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 423.47, ALogP 4.29, HBA 5, HBD 1, PSA 75.29, QED 0.52