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Compound Detail

CHEMBL5592556

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C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5(C4)CN(S(C)(=O)=O)C5)nc3)c2c1)c1c(Cl)cnnc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5592556
Phase Preclinical
Structure Type MOL
InChI Key LJEJQSGDKVPZTB-CQSZACIVSA-N
5
Targets
9
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

560.5
MW (Da)
3.94
ALogP
8
HBA
1
HBD
117.2
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23Cl2N7O3S
MW 560.47
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.46

Activity Summary

IC50 9 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.07 6.9475 8.6 4
RT112/84
CHEMBL6066783
 IC50 7.42 7.235 38.0 2
RT-4
CHEMBL614884
 IC50 6.84 6.84 144.0 1
KG-1
CHEMBL612264
 IC50 6.71 6.71 193.0 1
DMS-114
CHEMBL614642
 IC50 5.52 5.52 3000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.3 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 8.6 nM 8.07 Inhibition of recombinant FGFR3/BAIAP2L1 (unknown origin) transduced in mouse Ba... 39258897
RT112/84 IC50 = 38.0 nM 7.42 Inhibition of cell viability in human RT112/84 cells harboring FGFR3/TACC3 fusio... 39258897
Unchecked IC50 = 67.0 nM 7.17 Inhibition of recombinant BCR/FGFR2 (unknown origin) transduced in mouse BaF3 ce... 39258897
RT112/84 IC50 = 89.0 nM 7.05 Inhibition of cell viability in human RT112/84 cells harboring FGFR3 V555M mutan... 39258897
RT-4 IC50 = 144.0 nM 6.84 Inhibition of cell viability in human RT-4 cells harboring FGFR3/TACC3 fusion in... 39258897
Unchecked IC50 = 179.0 nM 6.75 Inhibition of recombinant BCR/FGFR1 (unknown origin) transduced in mouse BaF3 ce... 39258897
KG-1 IC50 = 193.0 nM 6.71 Inhibition of cell viability in human KG-1 cells harboring FGFR1-fusion incubate... 39258897
Unchecked IC50 = 1578.0 nM 5.8 Inhibition of cell viability in human UMUC14 cells harboring FGFR3 S249C mutant ... 39258897
DMS-114 IC50 = 3000.0 nM 5.52 Inhibition of cell viability in human DMS-114 cells harboring FGFR1-amplificatio... 39258897

Literature References

PubMed DOI Target Context # Activities
39258897 10.1021/acs.jmedchem.4c01531 Unchecked 7
39258897 10.1021/acs.jmedchem.4c01531 RT112/84 2
39258897 10.1021/acs.jmedchem.4c01531 ADMET 1
39258897 10.1021/acs.jmedchem.4c01531 RT-4 1
39258897 10.1021/acs.jmedchem.4c01531 KG-1 1
39258897 10.1021/acs.jmedchem.4c01531 DMS-114 1

Data from ChEMBL 36 via Core Engine