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Compound Detail

CHEMBL4287905

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COc1cc(C(=O)NC(=N)Nc2ccc(C)c(NC(=O)c3ccc(CCc4ccccc4)cc3)c2)cc(OC)c1OC.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4287905
Phase Preclinical
Structure Type MOL
InChI Key HZKNRYIBMQZAOK-UHFFFAOYSA-N
Parent Compound CHEMBL4302587
Active Moiety CHEMBL4302587
3
Targets
5
Activities
1
Assay Types
7
PK Parameters
12
Publications
0
Known Names

Molecular Properties

566.7
MW (Da)
5.83
ALogP
6
HBA
4
HBD
121.8
PSA (Ų)
0.14
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H35ClN4O5
MW 603.12
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -0.72

Activity Summary

IC50 5 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.55 7.8833 2.8 3
HT-1080
CHEMBL614580
 IC50 5.7 5.7 2000.0 1
LS180
CHEMBL4296462
 IC50 5.6 5.6 2500.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 137000.0 ng.hr.mL-1 Mus musculus
AUC 136943000.0 ng.hr.mL-1 Mus musculus
CL 756.0 mL.min-1.kg-1 Mus musculus
Cmax 19411.99 nM Mus musculus
T1/2 0.1345 hr Mus musculus
T1/2 2.5 hr Mus musculus
Tmax 4.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.8 nM 8.55 Inhibition of Smo-mediated hedgehog signaling pathway in mouse C3H10T1/2 cells a... 30177379
Unchecked IC50 = 20.0 nM 7.7 Inhibition of hedgehog signaling pathway in mouse Light2 cells in Shh conditione... 30099257
Unchecked IC50 = 40.0 nM 7.4 Inhibition of hedgehog signaling pathway-mediated differentiation of mouse C3H10... 30099257
HT-1080 IC50 = 2000.0 nM 5.7 Antiproliferative activity against human HT1080 cells after 72 hrs by sulforhoda... 30099257
LS180 IC50 = 2500.0 nM 5.6 Antiproliferative activity against human LS180 cells after 72 hrs by sulforhodam... 30099257

Literature References

PubMed DOI Target Context # Activities
30099257 10.1016/j.ejmech.2018.07.053 Mus musculus 10
30099257 10.1016/j.ejmech.2018.07.053 ADMET 10
30099257 10.1016/j.ejmech.2018.07.053 Unchecked 4
30099257 10.1016/j.ejmech.2018.07.053 Cytochrome P450 1A2 4
30099257 10.1016/j.ejmech.2018.07.053 Cytochrome P450 3A4 4
30099257 10.1016/j.ejmech.2018.07.053 LS180 3
30099257 10.1016/j.ejmech.2018.07.053 Cytochrome P450 2C9 3
30099257 10.1016/j.ejmech.2018.07.053 Cytochrome P450 2C19 3
30099257 10.1016/j.ejmech.2018.07.053 Cytochrome P450 2D6 3
30099257 10.1016/j.ejmech.2018.07.053 HT-1080 2
30177379 10.1016/j.bmcl.2018.08.033 Unchecked 1
30099257 10.1016/j.ejmech.2018.07.053 Coelenterazine h 2-monooxygenase 1

Data from ChEMBL 36 via Core Engine