lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Br)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: UIOUDMKMHXITPX-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 473.3, ALogP 3.8, HBA 6, HBD 3, PSA 126.56, QED 0.31
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc2c1OCCCO2
InChIKey: NUXXTWHMPSVXPE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.42, ALogP 4.06, HBA 5, HBD 3, PSA 105.44, QED 0.46
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1ccc2sccc2c1
InChIKey: ICZJEELWSTZLAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 401.45, ALogP 5.12, HBA 4, HBD 3, PSA 86.98, QED 0.39
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1ccc2c(c1)NSN2
InChIKey: PWBKMNPVFSREQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.44, ALogP 4.3, HBA 6, HBD 5, PSA 111.04, QED 0.32
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1ccnc(Cl)c1
InChIKey: QQFMNBIVWYJNNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 380.79, ALogP 3.95, HBA 4, HBD 3, PSA 99.87, QED 0.47
Compound (SMILES): Clc1cccc(Cl)c1/C=N/N=c1ccn(Cc2ccccc2)cc1
InChIKey: RQIDOLDMXBTOIO-LPYMAVHISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by modified Ellman's method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.26, ALogP 4.78, HBA 3, HBD 0, PSA 29.65, QED 0.48
Compound (SMILES): Clc1cccc(Cl)c1/C=N/N=c1ccn(CCc2ccccc2)cc1
InChIKey: YISROAXJSWMRDM-HZHRSRAPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by modified Ellman's method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.28, ALogP 4.97, HBA 3, HBD 0, PSA 29.65, QED 0.45
Compound (SMILES): Clc1cccc(Cl)c1/C=N/N=c1ccn(CCCc2ccccc2)cc1
InChIKey: IYOPZGMBVAUCQP-LFVJCYFKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by modified Ellman's method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.31, ALogP 5.36, HBA 3, HBD 0, PSA 29.65, QED 0.4
Compound (SMILES): NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: XQPFDQVEBGYLHB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human microsomal preparation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.87, ALogP 2.23, HBA 5, HBD 3, PSA 99.93, QED 0.64
Compound (SMILES): N#Cc1ccc(Oc2ccc(-c3cc4ccc(C5=NCCN5)cc4[nH]3)cc2)c(Cl)c1
InChIKey: RELDWVLYECUKFL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis anthrax lethal factor by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.88, ALogP 5.5, HBA 4, HBD 2, PSA 73.2, QED 0.46
Compound (SMILES): c1cc(C2=NCCN2)ccc1Oc1ccc(-c2cc3ccc(C4=NCCN4)cc3s2)cc1
InChIKey: ZERNLNLWGRIFNZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis anthrax lethal factor by FRET assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 438.56, ALogP 5.06, HBA 6, HBD 2, PSA 58.01, QED 0.46
Compound (SMILES): c1cc(C2=NCCCN2)ccc1Oc1ccc(-c2cc3ccc(C4=NCCCN4)cc3s2)cc1
InChIKey: PYKJBLRBBLXCRX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis anthrax lethal factor by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.61, ALogP 5.84, HBA 6, HBD 2, PSA 58.01, QED 0.39
Compound (SMILES): Clc1ccc(Oc2ccc(-c3cc4ccc(C5=NCCN5)cc4[nH]3)cc2)c(Cl)c1
InChIKey: SUNRTQCXFDOQMG-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by HPLC-based assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 422.32, ALogP 6.28, HBA 3, HBD 2, PSA 49.41, QED 0.41
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCNCCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: MCTLLLGXTWSHKF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 520.75, ALogP 5.32, HBA 8, HBD 2, PSA 75.2, QED 0.3
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCNCCCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: AUCWQMMKRXKOPQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 534.77, ALogP 5.72, HBA 8, HBD 2, PSA 75.2, QED 0.26
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: FWWHROPNFJVMDD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 576.86, ALogP 6.89, HBA 8, HBD 2, PSA 75.2, QED 0.17
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCOCC(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: TWBSOPHBKGTCSD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 550.73, ALogP 4.09, HBA 9, HBD 2, PSA 101.5, QED 0.31
Compound (SMILES): Cn1c(-c2ccccc2)c(-c2cn(CCC(=O)Nc3ccc(-c4ccccc4)cc3)nn2)c2cc(C(=O)O)c(O)cc21
InChIKey: RATFAFAWIWHLMR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 expressed in Escherichia coli assessed as inhibition of p-nitrophenyl phosphate hydrolysis at pH 7 by spectrophotometry
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 557.61, ALogP 6.2, HBA 7, HBD 3, PSA 122.27, QED 0.2
Compound (SMILES): O=C1Cc2cnc(Nc3ccc(O)c(Cl)c3)nc2-c2ncccc2N1
InChIKey: PHOCQCHTHJNVPB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.77, ALogP 3.14, HBA 6, HBD 3, PSA 100.03, QED 0.61
Compound (SMILES): CCOCC[C@H]1[C@@H]2CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIKey: BWQFRVKQDHYVEW-HUBLWGQQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Cc1cnc([C@H]2[C@@H]3CNC[C@@]32c2ccc(Cl)c(Cl)c2)o1
InChIKey: JWSCWFWSMYRJBE-PSOPSSQASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 309.2, ALogP 3.54, HBA 3, HBD 1, PSA 38.06, QED 0.92
Compound (SMILES): Cc1coc([C@H]2[C@@H]3CNC[C@@]32c2ccc(Cl)c(Cl)c2)n1
InChIKey: CXJYZDWEGFRWPU-PSOPSSQASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 309.2, ALogP 3.54, HBA 3, HBD 1, PSA 38.06, QED 0.92
Compound (SMILES): CCN(CC)CCCOc1ccc2c(c1)C/C(=C\c1ccc(CN(C)Cc3ccccc3)cc1)C2=O
InChIKey: XWFKKILSJAOZHO-ZTKZIYFRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 482.67, ALogP 6.25, HBA 4, HBD 0, PSA 32.78, QED 0.23
Compound (SMILES): CCN(CC)CCCCOc1ccc2c(c1)C/C(=C\c1ccc(CN(C)Cc3ccccc3)cc1)C2=O
InChIKey: ONIWMBSARCTFME-MWAVMZGNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 496.7, ALogP 6.64, HBA 4, HBD 0, PSA 32.78, QED 0.2
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)C2
InChIKey: WXNORWJOEPIWAI-TURZUDJPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 468.64, ALogP 5.86, HBA 4, HBD 0, PSA 32.78, QED 0.33
Compound (SMILES): CCN(CC)CCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)C2
InChIKey: GQLKHPYCDIKTKU-ZTKZIYFRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 482.67, ALogP 6.25, HBA 4, HBD 0, PSA 32.78, QED 0.23
Compound (SMILES): CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2n[nH]c3ccccc23)C1=O)c1ccccc1
InChIKey: BVRSDJIBEHHQHM-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 507.59, ALogP 4.51, HBA 4, HBD 1, PSA 89.61, QED 0.37
Compound (SMILES): CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)[C@@H](Cc2n[nH]c3ccccc23)C1=O)c1ccccc1
InChIKey: BVRSDJIBEHHQHM-VWLOTQADSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 507.59, ALogP 4.51, HBA 4, HBD 1, PSA 89.61, QED 0.37
Compound (SMILES): CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)[C@H](Cc2n[nH]c3ccccc23)C1=O)c1ccccc1
InChIKey: BVRSDJIBEHHQHM-RUZDIDTESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 507.59, ALogP 4.51, HBA 4, HBD 1, PSA 89.61, QED 0.37
Compound (SMILES): Nc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIKey: VVWRNSVLXXYFAA-UHFFFAOYSA-M
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.42, ALogP 2.62, HBA 7, HBD 4, PSA 152.58, QED 0.3
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1ccnc(N2CCSCC2)c1
InChIKey: DHOJSBVFYDAKQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.52, ALogP 3.85, HBA 6, HBD 3, PSA 103.11, QED 0.43
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(C)n1
InChIKey: QWRCHMJZHYJAFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.38, ALogP 2.94, HBA 5, HBD 3, PSA 104.8, QED 0.52
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1ccnn1-c1ccccc1
InChIKey: AGKKQCOTVRDMKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.42, ALogP 4.09, HBA 5, HBD 3, PSA 104.8, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(C(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(Cc2ccccc2)n1
InChIKey: CVWCSKRVIKNZLI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.56, ALogP 5.44, HBA 5, HBD 3, PSA 104.8, QED 0.3
Compound (SMILES): NC1(C(=O)NCc2ccc(Cl)cc2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: TUKDHYPEOCEIMO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKB in human PC3M cells assessed as GSK3-beta phosphorylation by ELISA
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 419.32, ALogP 2.88, HBA 5, HBD 3, PSA 99.93, QED 0.6
Compound (SMILES): Clc1ccc2cc(-c3ccc(Oc4ccc(C5=NCCN5)cc4)cc3)[nH]c2c1
InChIKey: GFILAVRAGCTHOK-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.87, ALogP 5.63, HBA 3, HBD 2, PSA 49.41, QED 0.48
Compound (SMILES): c1cc(C2=NCCCN2)ccc1Oc1ccc(-c2nc3ccc(C4=NCCCN4)cc3[nH]2)cc1
InChIKey: RSNKOWWMJJDWRX-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by HPLC-based assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 450.55, ALogP 4.5, HBA 6, HBD 3, PSA 86.69, QED 0.42
Compound (SMILES): N#Cc1ccc2cc(-c3ccc(Oc4ccc(F)cc4)cc3)[nH]c2c1
InChIKey: NLIUBWWYZSWUQO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis anthrax lethal factor by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.35, ALogP 5.64, HBA 2, HBD 1, PSA 48.81, QED 0.53
Compound (SMILES): NC(=O)c1ccc2cc(-c3ccc(Oc4ccc(F)cc4)cc3)[nH]c2c1
InChIKey: TVJBOERXNGXSHE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis anthrax lethal factor by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.36, ALogP 4.87, HBA 2, HBD 2, PSA 68.11, QED 0.55
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCOCCC(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: NQOJKHOPNJCSSZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 564.76, ALogP 4.48, HBA 9, HBD 2, PSA 101.5, QED 0.28
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCOCCCC(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: JTFYAHITKTWTLJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 578.78, ALogP 4.87, HBA 9, HBD 2, PSA 101.5, QED 0.25
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCOCCCCC(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: OOGJFMGCOJHKAP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 592.81, ALogP 5.26, HBA 9, HBD 2, PSA 101.5, QED 0.22
Compound (SMILES): NC1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)CC1
InChIKey: LCVVWJNRODQABK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human 5HT2B receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 406.51, ALogP 3.48, HBA 5, HBD 2, PSA 92.08, QED 0.54
Compound (SMILES): Cc1csc(C[C@@H]2[C@H]3CNC[C@]32c2ccc(Cl)c(Cl)c2)n1
InChIKey: PYIBCEOJEPANCH-XHBSWPGZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 339.29, ALogP 4.09, HBA 3, HBD 1, PSA 24.92, QED 0.91
Compound (SMILES): Clc1ccc([C@@]2(COCC3CC3)[C@@H]3CNC[C@@H]32)cc1Cl
InChIKey: MYVJXQAAFVJXRY-VIKVFOODSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2CD6 by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 312.24, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Clc1ccc([C@@]2(COC3CCC3)[C@@H]3CNC[C@@H]32)cc1Cl
InChIKey: IDZYJTXHWNKKBY-VIKVFOODSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2CD6 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.24, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): FC(F)(F)COC[C@]1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21
InChIKey: RXLIIMKHNRHPBV-IWIIMEHWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 340.17, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CCN(CC)CCCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)C2
InChIKey: RZMDKGRCDDUXCM-MWAVMZGNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 496.7, ALogP 6.64, HBA 4, HBD 0, PSA 32.78, QED 0.2
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCN4CCOCC4)cc3C2=O)cc1
InChIKey: KXGKXFKSSKOSEP-MWAVMZGNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 510.68, ALogP 5.63, HBA 5, HBD 0, PSA 42.01, QED 0.25
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCN4CCCCC4)cc3C2=O)cc1
InChIKey: ZZRZJQCUHYDGJB-DFKUXCBWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 508.71, ALogP 6.79, HBA 4, HBD 0, PSA 32.78, QED 0.21
Compound (SMILES): CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2n[nH]c3cc(F)ccc23)C1=O)c1ccccc1
InChIKey: ACAPSPDLUQSDKO-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 525.58, ALogP 4.65, HBA 4, HBD 1, PSA 89.61, QED 0.36
Compound (SMILES): CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)[C@@H](Cc2n[nH]c3cc(F)ccc23)C1=O)c1ccccc1
InChIKey: ACAPSPDLUQSDKO-VWLOTQADSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 525.58, ALogP 4.65, HBA 4, HBD 1, PSA 89.61, QED 0.36
Compound (SMILES): CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)[C@H](Cc2n[nH]c3cc(F)ccc23)C1=O)c1ccccc1
InChIKey: ACAPSPDLUQSDKO-RUZDIDTESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 525.58, ALogP 4.65, HBA 4, HBD 1, PSA 89.61, QED 0.36
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(c3ccccc3)C(=O)C(Cc3n[nH]c4cc(F)ccc34)C2=O)C(C)C)cc1
InChIKey: YLSABINEEGRQGI-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 555.61, ALogP 4.66, HBA 5, HBD 1, PSA 98.84, QED 0.32
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(C(=O)O)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: CRPMTUZRAGBWFE-UHFFFAOYSA-M
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.42, ALogP 2.73, HBA 7, HBD 4, PSA 163.86, QED 0.28
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIKey: UMKFRNOJMMUSEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.42, ALogP 5.11, HBA 5, HBD 3, PSA 104.8, QED 0.33
Compound (SMILES): CC(C)(C)c1cc(C(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(-c2ccccc2)n1
InChIKey: BFOOWTYPJMFIOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 467.53, ALogP 5.38, HBA 5, HBD 3, PSA 104.8, QED 0.32
Compound (SMILES): CC(C)c1cc(C(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(-c2ccccc2)n1
InChIKey: BIVGEFLFZVFECW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 453.5, ALogP 5.21, HBA 5, HBD 3, PSA 104.8, QED 0.33
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)F)c1)c1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1
InChIKey: IRSILNGEBKNWQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 429.35, ALogP 4.8, HBA 4, HBD 3, PSA 96.21, QED 0.42
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: NFJQCAXRJLNJSJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKB in human PC3M cells assessed as GSK3-beta phosphorylation by ELISA
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 398.9, ALogP 2.57, HBA 5, HBD 2, PSA 91.14, QED 0.7
Compound (SMILES): N=C(N)c1ccc2cc(-c3ccc(Oc4ccc(F)cc4)cc3)[nH]c2c1
InChIKey: YYNSIEASJNIEFN-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.38, ALogP 5.05, HBA 2, HBD 3, PSA 74.89, QED 0.36
Compound (SMILES): Fc1ccc(Oc2ccc(-c3cc4ccc(C5=NCCN5)cc4[nH]3)cc2)cc1
InChIKey: YOJFIPSJNBCJRD-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.42, ALogP 5.12, HBA 3, HBD 2, PSA 49.41, QED 0.52
Compound (SMILES): COc1ccc(Oc2ccc(-c3cc4ccc(C(N)=O)cc4[nH]3)cc2)cc1
InChIKey: VPCHGKOGCHZICC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis anthrax lethal factor by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.4, ALogP 4.73, HBA 3, HBD 2, PSA 77.34, QED 0.54
Compound (SMILES): COc1ccc(Oc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1
InChIKey: CGKZUTJROBZWDV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis anthrax lethal factor by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.41, ALogP 4.92, HBA 3, HBD 3, PSA 84.12, QED 0.35
Compound (SMILES): COc1ccc(Oc2ccc(-c3cc4ccc(C5=NCCN5)cc4[nH]3)cc2)cc1
InChIKey: DTQHTIHDODVPBI-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis anthrax lethal factor by FRET assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 383.45, ALogP 4.99, HBA 4, HBD 2, PSA 58.64, QED 0.51
Compound (SMILES): O=C1c2cc3c(cc2OC2CCCN12)OCCO3
InChIKey: RQEPVMAYUINZRE-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of GluR1 expressed in HEK cells
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 247.25, ALogP 1.41, HBA 4, HBD 0, PSA 48, QED 0.7
Compound (SMILES): NC1CCN(c2ccc3[nH]nc(S(=O)(=O)c4ccc5ccccc5c4)c3c2)CC1
InChIKey: OYOYEIIOGFLVQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human 5HT2B receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 1362 nM (pChEMBL 5.869999885559082)
Descriptors: MW 406.51, ALogP 3.48, HBA 5, HBD 2, PSA 92.08, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)c2n[nH]c3ccc(N4CCC(N)CC4)cc23)c2ccccc12
InChIKey: SYPGYFXCMLCVHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human 5HT2B receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 420.54, ALogP 3.78, HBA 5, HBD 2, PSA 92.08, QED 0.53
Compound (SMILES): NC1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5c(Cl)cccc45)c3c2)CC1
InChIKey: LTWJNOFKAYZXFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human 5HT2B receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 440.96, ALogP 4.13, HBA 5, HBD 2, PSA 92.08, QED 0.5
Compound (SMILES): NC1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc(Cl)c4)c3c2)CC1
InChIKey: QFZPYOASMMLHOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human 5HT2B receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 390.9, ALogP 2.98, HBA 5, HBD 2, PSA 92.08, QED 0.72
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2n[nH]c3ccc(N4CCC(N)CC4)cc23)cc1
InChIKey: CVYWFPZSGMNWAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human 5HT2B receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.53, ALogP 3.45, HBA 5, HBD 2, PSA 92.08, QED 0.7
Compound (SMILES): CCCCCCCCN1C(=O)c2cccc3c(NCCNCCN(C)C)ccc(c23)C1=O
InChIKey: XCPJMZTUZTZFCL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.62, ALogP 4.36, HBA 5, HBD 2, PSA 64.68, QED 0.34
Compound (SMILES): CCCCCCCCCCCCN1C(=O)c2cccc3c(NCCNCCN(C)C)ccc(c23)C1=O
InChIKey: SATGSKMWRADRHF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.72, ALogP 5.92, HBA 5, HBD 2, PSA 64.68, QED 0.2
Compound (SMILES): CCC(C)OC[C@]1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21
InChIKey: NRTIMMZNHIFNOB-IJOPVONJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 314.26, ALogP 3.9, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): COCC[C@]1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21.Cl
InChIKey: WZYMYZUFIBBREW-OKCYCAHKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 286.2, ALogP 3.12, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCOCC[C@]1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21
InChIKey: NGRIUVQYFBDXMT-JYAVWHMHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CC(C)OCC[C@]1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21
InChIKey: KXLJVOFBGQNGTJ-VIKVFOODSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 314.26, ALogP 3.9, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CCC(C)OCC[C@]1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21
InChIKey: FSLROBKNJCTZIC-PYZFKAKLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 328.28, ALogP 4.29, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Clc1ccc([C@@]2(CCOC3CCC3)[C@@H]3CNC[C@@H]32)cc1Cl
InChIKey: JTZODQOWHKXAGE-HALDLXJZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 326.27, ALogP 4.04, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCN(CC)CCCCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)C2
InChIKey: BHEFQVICVNMJDR-DFKUXCBWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 510.72, ALogP 7.03, HBA 4, HBD 0, PSA 32.78, QED 0.17
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCCN4CCCCC4)cc3C2=O)cc1
InChIKey: MUBGEWUJBWWEGW-AWSUPERCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 522.73, ALogP 7.18, HBA 4, HBD 0, PSA 32.78, QED 0.19
Compound (SMILES): CCN(CC)CCCCCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)C2
InChIKey: XZXLYGGNQBZOND-AWSUPERCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 524.75, ALogP 7.42, HBA 4, HBD 0, PSA 32.78, QED 0.15
Compound (SMILES): CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2n[nH]c3ccccc23)C1=O)c1ccc(F)cc1
InChIKey: CECATNFQVRKHNO-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 525.58, ALogP 4.65, HBA 4, HBD 1, PSA 89.61, QED 0.36
Compound (SMILES): CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2n[nH]c3cc(F)ccc23)C1=O)c1ccc(F)cc1
InChIKey: CEHAQRHKZVSPBB-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 543.57, ALogP 4.79, HBA 4, HBD 1, PSA 89.61, QED 0.34
Compound (SMILES): CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2n[nH]c3ccccc23)C1=O)c1ccc(O)cc1
InChIKey: VPTHLYIMWBYOOE-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 523.59, ALogP 4.22, HBA 5, HBD 2, PSA 109.84, QED 0.35
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(C(=O)O)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: JUSIXTZTIYAKHG-UHFFFAOYSA-M
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.42, ALogP 2.73, HBA 7, HBD 4, PSA 163.86, QED 0.28
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccccc2S(=O)(=O)[O-])c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: WXHRFAIHWCZOQD-UHFFFAOYSA-L
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.47, ALogP 2.28, HBA 8, HBD 4, PSA 180.93, QED 0.25
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(CC(=O)O)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: MQQNDKIVRDZQRS-UHFFFAOYSA-M
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.44, ALogP 2.66, HBA 7, HBD 4, PSA 163.86, QED 0.26
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: DPCJLAAEQFILEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 462.82, ALogP 5.96, HBA 3, HBD 4, PSA 99.01, QED 0.3
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)c2[nH]1
InChIKey: NYLDCXKBDXQHMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 483.86, ALogP 5.12, HBA 4, HBD 3, PSA 104.05, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1
InChIKey: NVWQGMFISNPJHV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 447.8, ALogP 5.57, HBA 3, HBD 3, PSA 86.98, QED 0.38
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1F)c1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1
InChIKey: YYRFDKCLOCTQKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 431.35, ALogP 5.06, HBA 3, HBD 3, PSA 86.98, QED 0.4
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1
InChIKey: RLWJKGWLCKCVAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 461.37, ALogP 5.14, HBA 4, HBD 3, PSA 96.21, QED 0.33
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)c1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1
InChIKey: HAFYPWOMNOQLSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 445.42, ALogP 5.51, HBA 4, HBD 3, PSA 86.98, QED 0.35
Compound (SMILES): NC1(Cc2ccc(Cl)cc2)CCN(c2ccnc3[nH]ccc23)CC1
InChIKey: KOBAABHHGSLFGF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition Assay: In a final reaction volume of 25 ul, ROCK-II (h) (5-10 mU) is incubated with 50 mM Tris pH 7.5, 0.1 mM EGTA, 30 uM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK (SEQ ID NO:1), 10 mM MgAcetate and [gamma-33P-ATP] (specific activity approx. 500 cpm/pmol, concentration as required). The reaction is initiated by the addition of the MgATP mix. After incubation for 40 minutes at room temperature, the reaction is stopped by the addition of 5 ul of a 3% phosphoric acid solution. 10 ul of the reaction is then spotted onto a P30 filtermat and washed three times for 5 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 340.86, ALogP 3.76, HBA 3, HBD 2, PSA 57.94, QED 0.76
Compound (SMILES): NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ccnc3[nH]ccc23)CC1
InChIKey: WPDHASUWSYKMLT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKB in human U87MG cells assessed as GSK3-beta phosphorylation by ELISA
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 383.88, ALogP 2.83, HBA 4, HBD 3, PSA 87.04, QED 0.65
Compound (SMILES): C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIKey: VGLGVJVUHYTIIU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.9, ALogP 0.94, HBA 6, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): C[C@H](NC(=O)c1cscc1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: CKYFFWHUNIOYDH-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 399.9, ALogP 5.18, HBA 3, HBD 2, PSA 66.4, QED 0.6
Compound (SMILES): C[C@H](NC(=O)c1c(Cl)sc(Cl)c1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: YQUNVWHOTJLOLI-NSHDSACASA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 468.79, ALogP 6.49, HBA 3, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): N[C@H]1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)C1
InChIKey: OPTAOWZLDMSBKX-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human 5HT2B receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 392.48, ALogP 3.09, HBA 5, HBD 2, PSA 92.08, QED 0.56
Compound (SMILES): N[C@@H]1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)C1
InChIKey: OPTAOWZLDMSBKX-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human 5HT2B receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 392.48, ALogP 3.09, HBA 5, HBD 2, PSA 92.08, QED 0.56
Compound (SMILES): NC1CN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)C1
InChIKey: PEENLCMAOCPFKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human 5HT2B receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 97.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 378.46, ALogP 2.7, HBA 5, HBD 2, PSA 92.08, QED 0.57
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)C1
InChIKey: ADEIHMYSULIEAK-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human 5HT2B receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 420.54, ALogP 3.69, HBA 5, HBD 1, PSA 69.3, QED 0.55
Compound (SMILES): CN(C)[C@H]1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)C1
InChIKey: ADEIHMYSULIEAK-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human 5HT2B receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 420.54, ALogP 3.69, HBA 5, HBD 1, PSA 69.3, QED 0.55
Compound (SMILES): CCN(CC)CCCCCCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)C2
InChIKey: JVWBHMCLFOYJGN-IWBSIUBASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 538.78, ALogP 7.81, HBA 4, HBD 0, PSA 32.78, QED 0.14
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccc(CN(C)Cc3ccccc3)cc1)C2=O
InChIKey: LBTQKBBDVONGGY-LFVJCYFKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 397.52, ALogP 5.54, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)CC2
InChIKey: FAQJAADRJNDSJQ-BUVRLJJBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 427.54, ALogP 5.55, HBA 4, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(c3cccnc3)C(=O)C(Cc3n[nH]c4ccccc34)C2=O)C(C)C)cc1
InChIKey: CQKINZXQHJBVRO-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 538.61, ALogP 3.91, HBA 6, HBD 1, PSA 111.73, QED 0.34
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(c3ccccc3)C(=O)C(Cc3cc[nH]n3)(Cc3n[nH]c4ccccc34)C2=O)C(C)C)cc1
InChIKey: JGMDZJQNTNTJQG-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 617.71, ALogP 4.85, HBA 6, HBD 2, PSA 127.52, QED 0.22
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(c3cccnc3)C(=O)C(Cc3n[nH]c4cc(F)ccc34)C2=O)C(C)C)cc1
InChIKey: OYVSMJVANLWGII-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 556.6, ALogP 4.05, HBA 6, HBD 1, PSA 111.73, QED 0.33
Compound (SMILES): COC1(Cc2n[nH]c3ccccc23)C(=O)N(CC(=O)N(c2ccc(F)cc2)C(C)C)C=CN(c2ccccc2)C1=O
InChIKey: ULQVKSKMAPZMED-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 555.61, ALogP 4.42, HBA 5, HBD 1, PSA 98.84, QED 0.32
Compound (SMILES): CCOP(=O)(Cc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1)OCC.[Na+]
InChIKey: LTAGXPXTWKILAW-UHFFFAOYSA-M
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.52, ALogP 4.8, HBA 9, HBD 3, PSA 162.09, QED 0.15
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(F)cc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: MRYMOKKNOJHNGA-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in astrocytoma cells assessed as inhibition of intracellular calcium mobilization
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 456.41, ALogP 2.87, HBA 7, HBD 4, PSA 163.86, QED 0.27