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Compound Detail

CHEMBL507625

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COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL507625
Phase Preclinical
Structure Type MOL
InChI Key HXZDICYKFAOZLE-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
8
PK Parameters
10
Publications
0
Known Names

Molecular Properties

518.6
MW (Da)
4.22
ALogP
8
HBA
4
HBD
124.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31FN8O2
MW 518.60
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.59

Activity Summary

IC50 10 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 9.3 9.3 0.5 1
Insulin receptor
CHEMBL1981
 IC50 8.8 8.8 1.6 1
Insulin-like growth factor 1 receptor
CHEMBL1957
 IC50 8.7 7.82 2.0 6
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 7.89 7.89 13.0 1
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 7.0 7.0 100.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 156.0 ng.hr/ml/mg/kg Rattus norvegicus
AUC 156.0 ng.hr/ml/mg/kg Rattus norvegicus
CL 51.0 mL.min-1.kg-1 Rattus norvegicus
CL 51.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 354.8 nM Rattus norvegicus
F 65.0 % Rattus norvegicus
F 65.0 % Rattus norvegicus
T1/2 17.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor IC50 = 0.5 nM 9.3 Inhibition of ALK 19071018
Insulin receptor IC50 = 1.6 nM 8.8 Inhibition of IR 19071018
Insulin-like growth factor 1 receptor IC50 = 2.0 nM 8.7 Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor flu... 19056263
Insulin-like growth factor 1 receptor IC50 = 2.0 nM 8.7 Inhibition of IGF1R 19081716
Insulin-like growth factor 1 receptor IC50 = 2.0 nM 8.7 Inhibition of IGF-1R 19071018
Mitogen-activated protein kinase 8 IC50 = 13.0 nM 7.89 Inhibition of His-tagged JNK1 19071018
Mitogen-activated protein kinase 10 IC50 = 100.0 nM 7.0 Inhibition of human His-tagged JNK3 19071018
Insulin-like growth factor 1 receptor IC50 = 109.0 nM 6.96 Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA 19056263
Insulin-like growth factor 1 receptor IC50 = 117.0 nM 6.93 Inhibition of IGF1R phosphorylation by cellular assay 19081716
Insulin-like growth factor 1 receptor IC50 = 117.0 nM 6.93 Inhibition of phospho IGFR1 by cellular assay 19071018

Literature References

PubMed DOI Target Context # Activities
19056263 10.1016/j.bmcl.2008.11.046 Rattus norvegicus 5
19081716 10.1016/j.bmcl.2008.11.065 Rattus norvegicus 3
19056263 10.1016/j.bmcl.2008.11.046 Insulin-like growth factor 1 receptor 2
19081716 10.1016/j.bmcl.2008.11.065 Insulin-like growth factor 1 receptor 2
19071018 10.1016/j.bmcl.2008.11.077 Insulin-like growth factor 1 receptor 2
19081716 10.1016/j.bmcl.2008.11.065 No relevant target 1
19071018 10.1016/j.bmcl.2008.11.077 ALK tyrosine kinase receptor 1
19071018 10.1016/j.bmcl.2008.11.077 Insulin receptor 1
19071018 10.1016/j.bmcl.2008.11.077 Mitogen-activated protein kinase 8 1
19071018 10.1016/j.bmcl.2008.11.077 Mitogen-activated protein kinase 10 1

Data from ChEMBL 36 via Core Engine