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Compound Detail

CHEMBL9946

CP-154526
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CCCCN(CC)c1nc(C)nc2c1c(C)cn2-c1c(C)cc(C)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL9946
Name CP-154526
Phase Preclinical
Structure Type MOL
InChI Key FHQYJZCJRZHINA-UHFFFAOYSA-N
3
Targets
16
Activities
2
Assay Types
6
PK Parameters
19
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
5.59
ALogP
4
HBA
0
HBD
34.0
PSA (Ų)
0.57
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32N4
MW 364.54
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.14

Activity Summary

Ki 12 meas. best 8.79
IC50 4 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Corticotropin-releasing factor receptor 1
CHEMBL1800
 Ki 8.79 8.4467 1.6 12
Corticotropin-releasing factor receptor 1
CHEMBL4649
 IC50 8.26 8.26 5.5 1
Corticotropin-releasing factor receptor 1
CHEMBL1800
 IC50 7.96 7.88 11.0 2
Unchecked
CHEMBL612545
 IC50 7.76 7.76 17.4 1

Pharmacokinetic Data

Parameter Value Units Species
CL 82.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 1006.75 nM Rattus norvegicus
F 37.0 % Rattus norvegicus
T1/2 1.5 hr Rattus norvegicus
T1/2 51.0 hr Rattus norvegicus
Vd 105.0 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Corticotropin-releasing factor receptor 1 Ki = 1.61 nM 8.79 Binding affinity to recombinant human Corticotropin releasing factor receptor 1 ... 10072681
Corticotropin-releasing factor receptor 1 Ki = 2.7 nM 8.57 Antagonistic activity for Corticotropin releasing factor receptor 1 10230641
Corticotropin-releasing factor receptor 1 Ki = 2.7 nM 8.57 Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 ... 12127521
Corticotropin-releasing factor receptor 1 Ki = 2.7 nM 8.57 Binding affinity against [125I]-Try0-o-Corticotropin-releasing Factor to Cortico... 9171885
Corticotropin-releasing factor receptor 1 Ki = 2.7 nM 8.57 Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing f... 10230640
Corticotropin-releasing factor receptor 1 Ki = 2.7 nM 8.57 Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor rece... 15990298
Corticotropin-releasing factor receptor 1 Ki = 2.7 nM 8.57 Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cell... 18180159
Corticotropin-releasing factor receptor 1 Ki = 3.0 nM 8.52 Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cell... 18672365
Corticotropin-releasing factor receptor 1 Ki = 3.0 nM 8.52 Antagonist activity at human CRF-1 receptor 21618986
Corticotropin-releasing factor receptor 1 Ki = 3.7 nM 8.43 Binding affinity by displacement of [125I]Tyr-o-CRF from human corticotropin rel... 14592493
Corticotropin-releasing factor receptor 1 Ki = 3.7 nM 8.43 Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor rece... 15990298
Corticotropin-releasing factor receptor 1 IC50 = 5.5 nM 8.26 Inhibition of binding of 70 pM [125I]-Try0-o-Corticotropin-releasing Factor (CFR... 9171885
Corticotropin-releasing factor receptor 1 IC50 = 11.0 nM 7.96 Displacement of ovine [125I]CRF from human CRF1 receptor expressed in CHO cells 21414781
Corticotropin-releasing factor receptor 1 IC50 = 15.85 nM 7.8 Displacement of [125I]CRF from human recombinant CRF1 receptor expressed in CHO ... 17629700
Unchecked IC50 = 17.38 nM 7.76 Displacement of [125I]o-CRF from recombinant human CRF receptors expressed in Ch... 15946843
Corticotropin-releasing factor receptor 1 Ki = 56.0 nM 7.25 Displacement of [125I]0-CRF from human Corticotropin releasing factor receptor 1... 9873487

Literature References

PubMed DOI Target Context # Activities
9171885 10.1021/jm960861b Rattus norvegicus 4
9171885 10.1021/jm960861b Corticotropin-releasing factor receptor 1 2
16078829 10.1021/jm050384+ ADMET 2
15990298 10.1016/j.bmcl.2005.05.117 Corticotropin-releasing factor receptor 1 2
9873487 10.1016/s0960-894x(98)00372-2 Corticotropin-releasing factor receptor 1 1
21618986 10.1021/jm200365y Corticotropin-releasing factor receptor 1 1
21414781 10.1016/j.bmcl.2011.02.086 Corticotropin-releasing factor receptor 1 1
18672365 10.1016/j.bmcl.2008.07.063 Corticotropin-releasing factor receptor 1 1
18180159 10.1016/j.bmcl.2007.12.050 Corticotropin-releasing factor receptor 1 1
17629700 10.1016/j.bmcl.2007.06.077 Corticotropin-releasing factor receptor 1 1
15946843 10.1016/j.bmcl.2005.05.040 Unchecked 1
10230640 10.1016/s0960-894x(99)00132-8 Corticotropin-releasing factor receptor 1 1
10072681 10.1021/jm980224g Corticotropin-releasing factor receptor 1 1
11720866 10.1016/s0960-894x(01)00657-6 Corticotropin-releasing factor receptor 1 1
9171885 10.1021/jm960861b ADMET 1
9171885 10.1021/jm960861b Corticotropin-releasing factor receptor 2 1
12127521 10.1016/s0960-894x(02)00358-x Corticotropin-releasing factor receptor 1 1
14592493 10.1016/j.bmcl.2003.08.055 Corticotropin-releasing factor receptor 1 1
10230641 10.1016/s0960-894x(99)00133-x Corticotropin-releasing factor receptor 1 1

Data from ChEMBL 36 via Core Engine