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Compound Detail

CHEMBL5584069

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C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5(C4)CN(S(C)(=O)=O)C5)nn3)c2c1)c1c(Cl)cncc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5584069
Phase Preclinical
Structure Type MOL
InChI Key XXIUYUXINHYEJM-CQSZACIVSA-N
3
Targets
7
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 -1.37

Activity Summary

IC50 7 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.06 7.086 8.7 5
RT112/84
CHEMBL6066783
 IC50 7.57 7.57 27.0 1
KG-1
CHEMBL612264
 IC50 6.62 6.62 238.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.667 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 8.7 nM 8.06 Inhibition of recombinant FGFR3/BAIAP2L1 (unknown origin) transduced in mouse Ba... 39258897
RT112/84 IC50 = 27.0 nM 7.57 Inhibition of cell viability in human RT112/84 cells harboring FGFR3/TACC3 fusio... 39258897
Unchecked IC50 = 34.0 nM 7.47 Inhibition of cell viability in human UMUC14 cells harboring FGFR3 S249C mutant ... 39258897
Unchecked IC50 = 204.0 nM 6.69 Inhibition of recombinant BCR/FGFR1 (unknown origin) transduced in mouse BaF3 ce... 39258897
Unchecked IC50 = 224.0 nM 6.65 Inhibition of recombinant BCR/FGFR2 (unknown origin) transduced in mouse BaF3 ce... 39258897
KG-1 IC50 = 238.0 nM 6.62 Inhibition of cell viability in human KG-1 cells harboring FGFR1-fusion incubate... 39258897
Unchecked IC50 = 278.0 nM 6.56 Inhibition of recombinant BCR/FGFR4 (unknown origin) transduced in mouse BaF3 ce... 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