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Compound Detail

CHEMBL4283244

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COc1cc(C(=O)NC(=N)Nc2ccc(C)c(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)c2)cc(OC)c1OC.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4283244
Phase Preclinical
Structure Type MOL
InChI Key NHCQNERNSCAQFE-UHFFFAOYSA-N
Parent Compound CHEMBL2031288
Active Moiety CHEMBL2031288
3
Targets
4
Activities
1
Assay Types
5
PK Parameters
11
Publications
0
Known Names

Molecular Properties

556.6
MW (Da)
5.86
ALogP
6
HBA
4
HBD
121.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H30ClFN4O5
MW 593.06
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -0.97

Activity Summary

IC50 4 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.3 7.23 50.0 2
LS180
CHEMBL4296462
 IC50 5.09 5.09 8100.0 1
HT-1080
CHEMBL614580
 IC50 4.7 4.7 20000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 223000.0 ng.hr.mL-1 Mus musculus
AUC 223970000.0 ng.hr.mL-1 Mus musculus
Cmax 31082.13 nM Mus musculus
T1/2 2.6 hr Mus musculus
Tmax 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 50.0 nM 7.3 Inhibition of hedgehog signaling pathway in mouse Light2 cells in Shh conditione... 30099257
Unchecked IC50 = 70.0 nM 7.16 Inhibition of hedgehog signaling pathway-mediated differentiation of mouse C3H10... 30099257
LS180 IC50 = 8100.0 nM 5.09 Antiproliferative activity against human LS180 cells after 72 hrs by sulforhodam... 30099257
HT-1080 IC50 = 20000.0 nM 4.7 Antiproliferative activity against human HT1080 cells after 72 hrs by sulforhoda... 30099257

Literature References

PubMed DOI Target Context # Activities
30099257 10.1016/j.ejmech.2018.07.053 Mus musculus 9
30099257 10.1016/j.ejmech.2018.07.053 ADMET 7
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 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 LS180 2
30099257 10.1016/j.ejmech.2018.07.053 HT-1080 2
30099257 10.1016/j.ejmech.2018.07.053 Coelenterazine h 2-monooxygenase 1

Data from ChEMBL 36 via Core Engine