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Compound Detail

CHEMBL907

CARBOXYLIC ACID METABOLITE
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CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL907
Name CARBOXYLIC ACID METABOLITE
Phase Preclinical
Structure Type MOL
InChI Key ZEUXAIYYDDCIRX-UHFFFAOYSA-N

Known Names

E-3174
10
Targets
31
Activities
3
Assay Types
30
PK Parameters
20
Publications
1
Known Names

Molecular Properties

436.9
MW (Da)
4.47
ALogP
6
HBA
2
HBD
109.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClN6O2
MW 436.90
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.10

Activity Summary

IC50 26 meas. best 9.52
Kd 4 meas. best 10.09
Ki 1 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor
CHEMBL2094256
 Kd 10.09 9.9 0.1 2
Type-1 angiotensin II receptor
CHEMBL3948
 Kd 10.09 10.09 0.1 1
Oryctolagus cuniculus
CHEMBL374
 Kd 9.63 9.63 0.2 1
Angiotensin II receptor
CHEMBL2094256
 IC50 9.52 9.13 0.3 2
Unchecked
CHEMBL612545
 IC50 9.43 6.92 0.4 2
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 8.89 8.56 1.3 7
Type-1 angiotensin II receptor B
CHEMBL263
 IC50 8.74 8.0433 1.8 3
Type-1 angiotensin II receptor
CHEMBL227
 IC50 8.7 8.7 2.0 1
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 8.55 8.1983 2.8 6
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 Ki 8.17 8.17 6.8 1
Type-1 angiotensin II receptor
CHEMBL3374
 IC50 7.66 7.66 22.0 2
Oryctolagus cuniculus
CHEMBL374
 IC50 7.58 7.58 26.4 1
Angiotensin II receptor
CHEMBL2094112
 IC50 7.43 7.43 37.0 1
Type-2 angiotensin II receptor
CHEMBL257
 IC50 4.3 4.3 50000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2326.5 ng.hr.mL-1 Homo sapiens
AUC 1503.1 ng.hr.mL-1 Homo sapiens
AUC 2265.6 ng.hr.mL-1 Homo sapiens
AUC 2144.4 ng.hr.mL-1 Homo sapiens
AUC 1772.2 ng.hr.mL-1 Homo sapiens
AUC 2863.3 ng.hr.mL-1 Homo sapiens
AUC 1807.3 ng.hr.mL-1 Homo sapiens
AUC 2578.4 ng.hr.mL-1 Homo sapiens
Cmax 2000.0 nM -
Cmax 569.92 nM Homo sapiens
Cmax 448.16 nM Homo sapiens
Cmax 874.8 nM Homo sapiens
Cmax 667.43 nM Homo sapiens
Cmax 512.25 nM Homo sapiens
Cmax 352.48 nM Homo sapiens
Cmax 478.37 nM Homo sapiens
Cmax 689.4 nM Homo sapiens
F 12.0 % Rattus norvegicus
T1/2 4.4 hr -
T1/2 6.4 hr Homo sapiens
T1/2 4.8 hr Homo sapiens
T1/2 5.1 hr Homo sapiens
T1/2 4.6 hr Homo sapiens
T1/2 4.6 hr Homo sapiens
T1/2 4.9 hr Homo sapiens
T1/2 5.7 hr Homo sapiens
T1/2 4.9 hr Homo sapiens
T1/2 4.8 hr Homo sapiens
Tmax 3.9 hr Homo sapiens
Tmax 3.7 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor Kd = 0.08128 nM 10.09 Inhibition of angiotensin II-induced contractions in rabbit aorta in vitro. 8576904
Type-1 angiotensin II receptor Kd = 0.08128 nM 10.09 Antagonist activity at angiotensin AT1 receptor in rabbit aorta assessed as redu... 21071232
Angiotensin II receptor Kd = 0.195 nM 9.71 Potency to antagonize the ability of angiotensin II to contract rabbit aorta 8410980
Oryctolagus cuniculus Kd = 0.2344 nM 9.63 pA2 value was determined by the compound's ability to antagonize the AII-induced... 1635064
Angiotensin II receptor IC50 = 0.3 nM 9.52 Inhibition of Angiotensin II induced contractions in rabbit aortic rings 8201597
Unchecked IC50 = 0.37 nM 9.43 Displacement of radiolabeled angiotensin2 from angiotensin AT1 receptor in rat a... 21071232
Angiotensin II receptor (AT-1) type-1 IC50 = 1.3 nM 8.89 Inhibitory activity against Angiotensin II receptor, type 1 in rat adrenal corti... 8576904
Angiotensin II receptor (AT-1) type-1 IC50 = 1.3 nM 8.89 Inhibitory concentration that gives 50% displacement of specific binding at labe... 12593652
Angiotensin II receptor (AT-1) type-1 IC50 = 1.6 nM 8.8 Tested for inhibitory concentration against AT1 receptor binding affinity in rat... 8360871
Angiotensin II receptor (AT-1) type-1 IC50 = 1.6 nM 8.8 Inhibitory concentration against binding of [125I]angiotensin II to rat liver ex... 8360871
Angiotensin II receptor IC50 = 1.8 nM 8.74 Inhibitory concentration against [125I]angiotensin II(AII) induced contraction i... 8360871
Type-1 angiotensin II receptor B IC50 = 1.8 nM 8.74 Binding affinity against AT1 receptor in the presence of 0.01% BSA 8201597
Type-1 angiotensin II receptor IC50 = 2.0 nM 8.7 Inhibition of ATR1 (unknown origin) 31083946
Angiotensin II receptor (AT-1) type-1 IC50 = 2.7 nM 8.57 In vitro binding affinity for rat liver angiotensin II receptor type 1, determin... 9046346
Type-1 angiotensin II receptor IC50 = 2.8 nM 8.55 Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar... 8246227
Type-1 angiotensin II receptor IC50 = 2.8 nM 8.55 In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor us... 8064808
Type-1 angiotensin II receptor IC50 = 6.0 nM 8.22 In vitro binding affinity for angiotensin II AT1 receptor in rabbit aorta 7990105
Type-1 angiotensin II receptor IC50 = 6.0 nM 8.22 Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II recepto... 8496939
Type-1 angiotensin II receptor IC50 = 6.0 nM 8.22 In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing... 8355255
Angiotensin II receptor (AT-1) type-1 Ki = 6.8 nM 8.17 Displacement of [3H]angiotensin II from Angiotensin II type 1 receptor in rat ad... 7490730

Literature References

PubMed DOI Target Context # Activities
23118328 10.1124/dmd.112.046292 Homo sapiens 32
8568823 10.1021/jm950450f Rattus norvegicus 9
8246227 10.1021/jm00075a014 Rattus norvegicus 8
8496939 10.1021/jm00057a009 Rattus norvegicus 6
28666735 10.1016/j.bmcl.2017.06.051 Type-1 angiotensin II receptor 6
12773029 10.1021/jm0204237 ADMET 5
8355255 10.1021/jm00069a015 Rattus norvegicus 4
15974591 10.1021/jm049024x Type-1 angiotensin II receptor 3
21071232 10.1016/j.bmc.2010.10.043 Type-1 angiotensin II receptor 3
8360871 10.1021/jm00068a002 Rattus norvegicus 2
- 10.6019/CHEMBL3301361 ADMET 2
9046346 10.1021/jm9604383 Rattus norvegicus 2
16610806 10.1021/jm0600186 Type-1 angiotensin II receptor 2
8355255 10.1021/jm00069a015 Type-1 angiotensin II receptor 2
21071232 10.1016/j.bmc.2010.10.043 Rattus norvegicus 2
8360871 10.1021/jm00068a002 Angiotensin II receptor (AT-1) type-1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
8576904 10.1021/jm9504722 Rattus norvegicus 2
- 10.1016/S0960-894X(01)81123-9 Rattus norvegicus 2
- 10.1016/S0960-894X(00)80688-5 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine