lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(c3ccccc3)C(=O)[C@H](Cc3n[nH]c4ccccc34)C2=O)C(C)C)cc1
InChIKey: UDBSKDWEDIFMQS-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 537.62, ALogP 4.52, HBA 5, HBD 1, PSA 98.84, QED 0.33
Compound (SMILES): O=C1C(Cc2n[nH]c3cc(F)ccc23)C(=O)N(c2ccccc2)C=CN1CC(=O)N1CCCCc2ccccc21
InChIKey: DZVNNLCYWPVJPN-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 537.6, ALogP 4.58, HBA 4, HBD 1, PSA 89.61, QED 0.38
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Oc3ccccc3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: HMDHAVBZWQQWHA-UHFFFAOYSA-M
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 486.51, ALogP 4.83, HBA 7, HBD 3, PSA 135.79, QED 0.24
Compound (SMILES): CC(C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1.Cl.Cl
InChIKey: QKZKWZSQYZWWET-FZMMWMHASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 345.45, ALogP 0.56, HBA 4, HBD 4, PSA 125.3, QED 0.44
Compound (SMILES): CC(C)(C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1.Cl.Cl
InChIKey: AQSUQBZPFYLVDL-WVFPUEBHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 359.47, ALogP 0.95, HBA 4, HBD 4, PSA 125.3, QED 0.46
Compound (SMILES): CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1.Cl.Cl
InChIKey: PDMTUZHQBDUXGP-WRBQJDEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 359.47, ALogP 0.95, HBA 4, HBD 4, PSA 125.3, QED 0.43
Compound (SMILES): CC(C)(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1.Cl.Cl
InChIKey: OJKQEPCYZSYRDI-AFMFUHLNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 373.5, ALogP 1.34, HBA 4, HBD 4, PSA 125.3, QED 0.44
Compound (SMILES): Cl.Cl.N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C2CCCCC2)cc1
InChIKey: HPPDUDRMZPEFSJ-OAMYOWMRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 385.51, ALogP 1.49, HBA 4, HBD 4, PSA 125.3, QED 0.44
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(N2CCCC2)c1
InChIKey: JVMRSZDCEJMQEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.47, ALogP 4.5, HBA 4, HBD 3, PSA 90.22, QED 0.45
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(N2CCCCC2)c1
InChIKey: IINMZJCJAROZSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 428.49, ALogP 4.89, HBA 4, HBD 3, PSA 90.22, QED 0.42
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc2ccccc12
InChIKey: GKJNNXMSCYZRFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 395.42, ALogP 5.05, HBA 3, HBD 3, PSA 86.98, QED 0.4
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc2c1OCCO2
InChIKey: RELREDUCQZXNEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.39, ALogP 3.67, HBA 5, HBD 3, PSA 105.44, QED 0.48
Compound (SMILES): N#Cc1cc(Cn2cncn2)ccc1-c1ccc(O)c(Cl)c1
InChIKey: BWWDWUXLOCIRNJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 310.74, ALogP 3.22, HBA 5, HBD 1, PSA 74.73, QED 0.81
Compound (SMILES): N#Cc1ccc(Cn2cncn2)c(-c2ccccc2)c1
InChIKey: DIQKTGNZSUARFP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 260.3, ALogP 2.87, HBA 4, HBD 0, PSA 54.5, QED 0.73
Compound (SMILES): N#Cc1ccc(Cn2cncn2)c(-c2ccc(O)c(Cl)c2)c1
InChIKey: MPTIJLRYFBGXLH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 310.74, ALogP 3.22, HBA 5, HBD 1, PSA 74.73, QED 0.81
Compound (SMILES): CC(C)(C#N)c1cc(Cn2cncn2)cc(-c2ccccc2)c1
InChIKey: VEBDRSAIUJIUMQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 302.38, ALogP 3.79, HBA 4, HBD 0, PSA 54.5, QED 0.74
Compound (SMILES): CC(C)(C#N)c1cc(Cn2cncn2)cc(-c2ccc(O)cc2)c1
InChIKey: DHQNLUPJSLAQJH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 318.38, ALogP 3.5, HBA 5, HBD 1, PSA 74.73, QED 0.8
Compound (SMILES): CC(C)(C#N)c1cc(Cn2cncn2)cc(-c2ccc(O)c(Cl)c2)c1
InChIKey: GDWCPRDSHIDYSS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 352.83, ALogP 4.15, HBA 5, HBD 1, PSA 74.73, QED 0.76
Compound (SMILES): Clc1cccc(Cl)c1CO/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)cc1.[Br-].[Br-]
InChIKey: AZDRQTFJLLPWHF-QVTHAZQSSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 604.37, ALogP 7.07, HBA 4, HBD 0, PSA 50.94, QED 0.1
Compound (SMILES): Clc1cccc(Cl)c1CO/N=C/c1cc[n+](CCCc2ccccc2)cc1.[Br-]
InChIKey: VNOVHRIKWCZABV-SRTPWMEPSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 400.33, ALogP 5.46, HBA 2, HBD 0, PSA 25.47, QED 0.28
Compound (SMILES): NC1(Cc2ccc(Cl)c(Cl)c2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: YNDSNMDFFCDYRA-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 376.29, ALogP 3.81, HBA 4, HBD 2, PSA 70.83, QED 0.73
Compound (SMILES): NC1(Cc2ccc(F)cc2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: ZXINHOSBLHPIPU-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 359.84, ALogP 3.29, HBA 4, HBD 2, PSA 70.83, QED 0.75
Compound (SMILES): NC1(Cc2cccc3ccccc23)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: CMETUTWBZBKODJ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 357.46, ALogP 3.65, HBA 4, HBD 2, PSA 70.83, QED 0.59
Compound (SMILES): NC1(Cc2ccc3ccccc3c2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: KAKZOMPHRJQWRI-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 357.46, ALogP 3.65, HBA 4, HBD 2, PSA 70.83, QED 0.59
Compound (SMILES): NC1(COCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: UFBYOZWKWYKBBZ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 371.87, ALogP 3.13, HBA 5, HBD 2, PSA 80.06, QED 0.72
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)NCc4ccccc4)n[nH]c3C2(C)C)CC1
InChIKey: ZCUPTZASSFWMPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 410.52, ALogP 2.65, HBA 4, HBD 3, PSA 93.36, QED 0.72
Compound (SMILES): CCCNC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C
InChIKey: SMHOLGURUXBSTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 362.48, ALogP 1.86, HBA 4, HBD 3, PSA 93.36, QED 0.76
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)Nc4cccc(F)c4)n[nH]c3C2(C)C)CC1
InChIKey: QVMLLKMJKQGGDX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.49, ALogP 3.11, HBA 4, HBD 3, PSA 93.36, QED 0.72
Compound (SMILES): CC(C)OC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)C1C2CCC(C2)C1C(=O)O
InChIKey: LPIIKOGITYMZCS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 477.58, ALogP 5.82, HBA 5, HBD 2, PSA 92.7, QED 0.44
Compound (SMILES): N#Cc1ccc(Oc2ccc(-c3cc4ccc(C#N)cc4[nH]3)nc2)cc1
InChIKey: JRKQIUTZPVEJDQ-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 336.35, ALogP 4.77, HBA 4, HBD 1, PSA 85.49, QED 0.58
Compound (SMILES): N#Cc1ccc(Oc2ccc(-c3cc4ccc(C#N)cc4[nH]3)cc2)c(Cl)c1
InChIKey: AXLZJAMYJPQUDK-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 369.81, ALogP 6.02, HBA 3, HBD 1, PSA 72.6, QED 0.48
Compound (SMILES): c1cc(C2=NCCN2)ccc1Oc1ccc(-c2cc3ccc(C4=NCCN4)cc3[nH]2)nc1
InChIKey: QMTVPFKUYBABCG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis anthrax lethal factor by FRET assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 422.49, ALogP 3.72, HBA 6, HBD 3, PSA 86.69, QED 0.46
Compound (SMILES): c1cc(C2=NCCCN2)ccc1Oc1ccc(-c2cc3ccc(C4=NCCCN4)cc3[nH]2)nc1
InChIKey: FQSGYUOFFSDKSZ-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 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 450.55, ALogP 4.5, HBA 6, HBD 3, PSA 86.69, QED 0.42
Compound (SMILES): C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(OC)c1
InChIKey: GDMDOZLFTKAEQH-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 438.53, ALogP 5.26, HBA 5, HBD 0, PSA 53.35, QED 0.37
Compound (SMILES): C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(OC)c(OCC)c1
InChIKey: IIBRYYCFSIBSFT-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 482.58, ALogP 5.65, HBA 6, HBD 0, PSA 62.58, QED 0.29
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCOCC(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: MKCGPASFXDHNRR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE from equine serum by Ellman's method
Measurement: IC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 564.76, ALogP 4.48, HBA 9, HBD 2, PSA 101.5, QED 0.28
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCNCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: DVECOLWIOOJDML-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE from equine serum by Ellman's method
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 506.72, ALogP 4.93, HBA 8, HBD 2, PSA 75.2, QED 0.34
Compound (SMILES): O=C1Cc2cnc(Nc3ccc(O)c(Cl)c3)nc2-c2cnccc2N1
InChIKey: VCKGXGZVFOOGNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 353.77, ALogP 3.14, HBA 6, HBD 3, PSA 100.03, QED 0.61
Compound (SMILES): O=C1Cc2cnc(Nc3ccc(O)cc3)nc2-c2ncccc2N1
InChIKey: FZJNFTXYFQWNGH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 319.32, ALogP 2.48, HBA 6, HBD 3, PSA 100.03, QED 0.63
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ncccc2NC(=O)C3)cc1
InChIKey: ZHHMMZHUDGUJKT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 333.35, ALogP 2.79, HBA 6, HBD 2, PSA 89.03, QED 0.77
Compound (SMILES): CCOc1ccc(Nc2ncc3c(n2)-c2ncccc2NC(=O)C3)cc1
InChIKey: LXRFOXKXUGKQGV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.38, ALogP 3.18, HBA 6, HBD 2, PSA 89.03, QED 0.75
Compound (SMILES): O=C1Cc2cnc(Nc3cccc(O)c3)nc2-c2ncccc2N1
InChIKey: DKMQQYBCJVFNRW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 319.32, ALogP 2.48, HBA 6, HBD 3, PSA 100.03, QED 0.67
Compound (SMILES): CCC[C@H]1[C@@H]2CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIKey: VXAKZDFZAIJNGP-MJVIPROJSA-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 270.2, ALogP 3.88, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): COC[C@H]1[C@@H]2CNC[C@@]21c1ccc2ccccc2c1
InChIKey: VNJFIBFHISUZRV-YESZJQIVSA-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 253.34, ALogP 2.57, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COC[C@@H]1[C@H]2CNC[C@]21c1ccc2ccccc2c1
InChIKey: VNJFIBFHISUZRV-ZACQAIPSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by fluorescence assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 253.34, ALogP 2.57, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): OCC[C@H]1[C@@H]2CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIKey: ZVZFXZCYKJIUGR-KWBADKCTSA-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 272.17, ALogP 2.46, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)C2
InChIKey: HKUGGLLNRGRLLR-OEAKJJBVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.49, ALogP 5.15, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OC)cc3C2=O)cc1
InChIKey: BQLCRHJSCGEICV-BUVRLJJBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 98100 nM (pChEMBL 4.010000228881836)
Descriptors: MW 397.52, ALogP 5.54, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccccc3C2=O)cc1
InChIKey: FQNITJPHVSUPLX-HZHRSRAPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 353.47, ALogP 5.14, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C/C(=C\c1ccc(CN(C)Cc3ccccc3)cc1)C2=O
InChIKey: KOYSVHXYWHCRDJ-TURZUDJPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 468.64, ALogP 5.86, HBA 4, HBD 0, PSA 32.78, QED 0.33
Compound (SMILES): O=C1C(Cc2n[nH]c3ccccc23)C(=O)N(c2ccccc2)C=CN1CC(=O)N1CCCCc2ccccc21
InChIKey: JEWNLXJTOYXCLJ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 519.61, ALogP 4.44, HBA 4, HBD 1, PSA 89.61, QED 0.4
Compound (SMILES): O=C1[C@H](Cc2n[nH]c3ccccc23)C(=O)N(c2ccccc2)C=CN1CC(=O)N1CCCCc2ccccc21
InChIKey: JEWNLXJTOYXCLJ-VWLOTQADSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 519.61, ALogP 4.44, HBA 4, HBD 1, PSA 89.61, QED 0.4
Compound (SMILES): O=C1[C@@H](Cc2n[nH]c3ccccc23)C(=O)N(c2ccccc2)C=CN1CC(=O)N1CCCCc2ccccc21
InChIKey: JEWNLXJTOYXCLJ-RUZDIDTESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 519.61, ALogP 4.44, HBA 4, HBD 1, PSA 89.61, QED 0.4
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(F)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: BHZFYYWRXARNQM-UHFFFAOYSA-M
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method
Measurement: Ki = 5670 nM (pChEMBL 5.25)
Descriptors: MW 412.4, ALogP 3.17, HBA 6, HBD 3, PSA 126.56, QED 0.35
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Br)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: UIOUDMKMHXITPX-UHFFFAOYSA-M
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 473.3, ALogP 3.8, HBA 6, HBD 3, PSA 126.56, QED 0.31
Compound (SMILES): Cl.Cl.N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)cc1
InChIKey: ZEVSMNYREQIAQK-QNCHGCKQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 393.49, ALogP 1.15, HBA 4, HBD 4, PSA 125.3, QED 0.42
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 BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 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 BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
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 BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 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 BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.79, ALogP 3.95, HBA 4, HBD 3, PSA 99.87, QED 0.47
Compound (SMILES): N#Cc1ccc(Cn2cncn2)cc1-c1cccc(Cl)c1
InChIKey: LGKXIZFGRLBEHX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 294.75, ALogP 3.52, HBA 4, HBD 0, PSA 54.5, QED 0.74
Compound (SMILES): Cn1ccc(=N/N=C/c2c(Cl)cccc2Cl)cc1
InChIKey: XAWUKMAWBQCRIH-CXUHLZMHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by modified Ellman's method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 280.16, ALogP 3.27, HBA 3, HBD 0, PSA 29.65, QED 0.6
Compound (SMILES): Clc1cccc(Cl)c1/C=N/N=c1ccn(Cc2ccccc2)cc1
InChIKey: RQIDOLDMXBTOIO-LPYMAVHISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 56700 nM (pChEMBL 4.25)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 384.31, ALogP 5.36, HBA 3, HBD 0, PSA 29.65, QED 0.4
Compound (SMILES): Clc1cccc(Cl)c1/C=N/N=c1ccn(Cc2c(Cl)cccc2Cl)cc1
InChIKey: DRRLMGZPIGNLJX-BHGWPJFGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 425.15, ALogP 6.08, HBA 3, HBD 0, PSA 29.65, QED 0.36
Compound (SMILES): NC1(CNC(=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: RGWZIOREBVBEMI-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 384.87, ALogP 2.34, HBA 5, HBD 3, PSA 99.93, QED 0.64
Compound (SMILES): NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: XQPFDQVEBGYLHB-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 384.87, ALogP 2.23, HBA 5, HBD 3, PSA 99.93, QED 0.64
Compound (SMILES): NC1(C(=O)NCc2cccc(Cl)c2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: ZAKQHTHXPLCEAC-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 384.87, ALogP 2.23, HBA 5, HBD 3, PSA 99.93, QED 0.64
Compound (SMILES): NC1(C(=O)NCc2ccccc2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: SJPMUKKGAJXLAH-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 384.87, ALogP 2.23, HBA 5, HBD 3, PSA 99.93, QED 0.64
Compound (SMILES): NC1(C(=O)NCc2ccc(F)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: JSGFHPFUVMVOHR-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 368.42, ALogP 1.71, HBA 5, HBD 3, PSA 99.93, QED 0.65
Compound (SMILES): N#Cc1ccc(Oc2ccc(-c3cc4ccc(C5=NCCN5)cc4[nH]3)cc2)c(Cl)c1
InChIKey: RELDWVLYECUKFL-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 = 30000 nM (pChEMBL 4.519999980926514)
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: 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 = 7100 nM (pChEMBL 5.150000095367432)
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: 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 = 54000 nM (pChEMBL 4.269999980926514)
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 FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 422.32, ALogP 6.28, HBA 3, HBD 2, PSA 49.41, QED 0.41
Compound (SMILES): C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(OCC(=O)O)c1
InChIKey: KYLMGUVNUXRLLL-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 482.54, ALogP 4.71, HBA 6, HBD 1, PSA 90.65, QED 0.35
Compound (SMILES): C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(OCCO)c1
InChIKey: AMLKCBXPVBOXAU-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 468.55, ALogP 4.62, HBA 6, HBD 1, PSA 73.58, QED 0.36
Compound (SMILES): C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=S)n2Cc1cccc(OCCO)c1
InChIKey: WNUBXSUKNMGDHX-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 484.62, ALogP 5.99, HBA 6, HBD 1, PSA 56.51, QED 0.23
Compound (SMILES): CCNc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C
InChIKey: OSJFKSZZQVBJRR-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 349.48, ALogP 5.2, HBA 4, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCNCCCCNc2c3c(nc4ccccc24)CCCC3)C1
InChIKey: MCTLLLGXTWSHKF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE from equine serum by Ellman's method
Measurement: IC50 = 16.22 nM (pChEMBL 7.789999961853027)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE from equine serum by Ellman's method
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE from equine serum by Ellman's method
Measurement: IC50 = 13.49 nM (pChEMBL 7.869999885559082)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE from equine serum by Ellman's method
Measurement: IC50 = 9.772 nM (pChEMBL 8.010000228881836)
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 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 Src homology-2 domain expressed in Escherichia coli BL21 (DE3) assessed as inhibition of p-nitrophenyl phosphate hydrolysis at pH 7 by spectrophotometry
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 557.61, ALogP 6.2, HBA 7, HBD 3, PSA 122.27, QED 0.2
Compound (SMILES): Cn1c(-c2ccccc2)c(-c2cn(CC(=O)Nc3ccc(N4CCOCC4)cc3)nn2)c2cc(C(=O)O)c(O)cc21
InChIKey: WIYPLECRCPHRLR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 Src homology-2 domain expressed in Escherichia coli BL21 (DE3) assessed as inhibition of p-nitrophenyl phosphate hydrolysis at pH 7 by spectrophotometry
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 552.59, ALogP 3.98, HBA 9, HBD 3, PSA 134.74, QED 0.28
Compound (SMILES): Cn1c(-c2ccccc2)c(-c2cn(CC(=O)NC3c4ccccc4-c4ccccc43)nn2)c2cc(C(=O)O)c(O)cc21
InChIKey: PVTRTYJQMTWDJI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 Src homology-2 domain expressed in Escherichia coli BL21 (DE3) assessed as inhibition of p-nitrophenyl phosphate hydrolysis at pH 7 by spectrophotometry
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 555.59, ALogP 5.39, HBA 7, HBD 3, PSA 122.27, QED 0.25
Compound (SMILES): O=C1Cc2cnc(Nc3ccc(O)c(Cl)c3)nc2-c2ncccc2N1
InChIKey: PHOCQCHTHJNVPB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
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 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 = 79.43 nM (pChEMBL 7.099999904632568)
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 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 = 125.89 nM (pChEMBL 6.900000095367432)
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 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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 309.2, ALogP 3.54, HBA 3, HBD 1, PSA 38.06, QED 0.92
Compound (SMILES): Cc1csc(C[C@H]2[C@@H]3CNC[C@@]32c2ccc(Cl)c(Cl)c2)n1
InChIKey: PYIBCEOJEPANCH-MKBNYLNASA-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 339.29, ALogP 4.09, HBA 3, HBD 1, PSA 24.92, QED 0.91
Compound (SMILES): CCN(CC)CCCOc1ccc2c(c1)C/C(=C\c1ccc(CN(C)Cc3ccccc3)cc1)C2=O
InChIKey: XWFKKILSJAOZHO-ZTKZIYFRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE preincubated for 20 mins before substrate addition by Ellman's method
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 3235.94 nM (pChEMBL 5.489999771118164)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R 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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 1071.52 nM (pChEMBL 5.96999979019165)
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 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
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 BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
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 BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
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 BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 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(C(F)(F)F)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: FUXUDBYFXDFVBL-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 418.42, ALogP 2.59, HBA 5, HBD 3, PSA 99.93, QED 0.6
Compound (SMILES): NC1(C(=O)NCc2ccc(OC(F)(F)F)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: IFQJDQNRVCHTQH-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 434.42, ALogP 2.47, HBA 6, HBD 3, PSA 109.16, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)C2(N)CCN(c3ncnc4[nH]ccc34)CC2)cc1
InChIKey: DTMJEFNBUJEXCT-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 406.53, ALogP 2.87, HBA 5, HBD 3, PSA 99.93, QED 0.62
Compound (SMILES): NC1(C(=O)NCc2ccc(Cl)cc2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: TUKDHYPEOCEIMO-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
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: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis anthrax lethal factor by FRET assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 387.87, ALogP 5.63, HBA 3, HBD 2, PSA 49.41, QED 0.48
Compound (SMILES): c1cc(C2=NCCN2)ccc1Oc1ccc(-c2nc3ccc(C4=NCCN4)cc3[nH]2)cc1
InChIKey: GXDSOPNCCPBWCX-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 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 422.49, ALogP 3.72, HBA 6, HBD 3, PSA 86.69, QED 0.46
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 FRET assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
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: 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 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: 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 346.36, ALogP 4.87, HBA 2, HBD 2, PSA 68.11, QED 0.55
Compound (SMILES): CCN(CC)c1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C
InChIKey: SEAOJYANTZZATC-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 377.53, ALogP 5.61, HBA 4, HBD 0, PSA 38.13, QED 0.56
Compound (SMILES): CCCNc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C
InChIKey: UOEATLUIIQSISZ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 363.51, ALogP 5.59, HBA 4, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): CCCN(CCC)c1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C
InChIKey: AFBLVZYFLXGQGO-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 405.59, ALogP 6.39, HBA 4, HBD 0, PSA 38.13, QED 0.44
Compound (SMILES): C=CCNc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C
InChIKey: CZFAOZKHHIQMRV-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 361.49, ALogP 5.37, HBA 4, HBD 1, PSA 46.92, QED 0.6