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Compound Detail

CHEMBL5591378

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CCC(=O)N1CCN(c2ccc(-c3n[nH]c4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc34)cn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5591378
Phase Preclinical
Structure Type MOL
InChI Key GLZNCFDNVKZJNN-MRXNPFEDSA-N
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

525.4
MW (Da)
5.53
ALogP
6
HBA
1
HBD
87.2
PSA (Ų)
0.36
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26Cl2N6O2
MW 525.44
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.56

Activity Summary

IC50 3 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.22 7.585 6.0 2
TEL/KDR
CHEMBL4630759
 IC50 6.5 6.5 314.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.07833 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6.0 nM 8.22 Inhibition of recombinant FGFR3/BAIAP2L1 (unknown origin) transduced in mouse Ba... 39258897
Unchecked IC50 = 112.0 nM 6.95 Inhibition of recombinant BCR/FGFR1 (unknown origin) transduced in mouse BaF3 ce... 39258897
TEL/KDR IC50 = 314.0 nM 6.5 Inhibition of recombinant TEL/VEGFR2 (unknown origin) transduced in mouse BaF3 c... 39258897

Literature References

PubMed DOI Target Context # Activities
39258897 10.1021/acs.jmedchem.4c01531 Unchecked 5
39258897 10.1021/acs.jmedchem.4c01531 TEL/KDR 1
39258897 10.1021/acs.jmedchem.4c01531 ADMET 1

Data from ChEMBL 36 via Core Engine