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Compound Detail

CHEMBL5590817

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C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5(CCN(S(C)(=O)=O)CC5)C4)nc3)c2c1)c1c(Cl)cncc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5590817
Phase Preclinical
Structure Type MOL
InChI Key CYYMZOTWCXICIN-QGZVFWFLSA-N
3
Targets
8
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

587.5
MW (Da)
5.33
ALogP
7
HBA
1
HBD
104.3
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28Cl2N6O3S
MW 587.53
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.40

Activity Summary

IC50 8 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.85 7.214 14.0 5
RT112/84
CHEMBL6066783
 IC50 7.82 7.6 15.0 2
KG-1
CHEMBL612264
 IC50 5.8 5.8 1569.0 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 = 14.0 nM 7.85 Inhibition of recombinant FGFR3/BAIAP2L1 (unknown origin) transduced in mouse Ba... 39258897
RT112/84 IC50 = 15.0 nM 7.82 Inhibition of cell viability in human RT112/84 cells harboring FGFR3/TACC3 fusio... 39258897
Unchecked IC50 = 15.0 nM 7.82 Inhibition of cell viability in human UMUC14 cells harboring FGFR3 S249C mutant ... 39258897
RT112/84 IC50 = 42.0 nM 7.38 Inhibition of cell viability in human RT112/84 cells harboring FGFR3 V555M mutan... 39258897
Unchecked IC50 = 127.0 nM 6.9 Inhibition of recombinant BCR/FGFR2 (unknown origin) transduced in mouse BaF3 ce... 39258897
Unchecked IC50 = 147.0 nM 6.83 Inhibition of recombinant BCR/FGFR4 (unknown origin) transduced in mouse BaF3 ce... 39258897
Unchecked IC50 = 212.0 nM 6.67 Inhibition of recombinant BCR/FGFR1 (unknown origin) transduced in mouse BaF3 ce... 39258897
KG-1 IC50 = 1569.0 nM 5.8 Inhibition of cell viability in human KG-1 cells harboring FGFR1-fusion incubate... 39258897

Literature References

PubMed DOI Target Context # Activities
39258897 10.1021/acs.jmedchem.4c01531 Unchecked 7
39258897 10.1021/acs.jmedchem.4c01531 RT112/84 3
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