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Compound Detail

CHEMBL2325429

SB-743921
Phase I
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Phase I
Cc1ccc(C(=O)N(CCCN)[C@@H](c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2325429
Name SB-743921
Phase Phase I
Structure Type MOL
InChI Key PGXYIBJJCLWJST-MUUNZHRXSA-N

Known Names

Sb 743921 Sb-743921 SB-743921 FREE BASE
2
Targets
14
Activities
3
Assay Types
3
PK Parameters
20
Publications
3
Known Names
3
Indications

Molecular Properties

517.1
MW (Da)
6.53
ALogP
4
HBA
1
HBD
76.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C31H33ClN2O3
MW 517.07
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.51

Indications

Hodgkin Disease Lymphoma, Non-Hodgkin Neoplasms

Activity Summary

IC50 7 meas. best 9.85
Kd 6 meas. best 6.26
Ki 1 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kinesin-like protein KIF11
CHEMBL4581
 IC50 9.85 7.4633 0.1 6
Kinesin-like protein KIF11
CHEMBL4581
 Ki 9.3 9.3 0.5 1
Kinesin-like protein KIF11
CHEMBL4581
 Kd 6.26 5.63 543.0 6
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.8 5.8 1600.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.223 - Homo sapiens
T1/2 1.9 hr Homo sapiens
T1/2 5.15 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kinesin-like protein KIF11 IC50 = 0.14 nM 9.85 Inhibition of MT-stimulated ATPase activity of wild type Eg5 (unknown origin) 23899248
Kinesin-like protein KIF11 IC50 = 0.14 nM 9.85 Inhibition of microtubule-stimulated ATPase activity of N-terminal His-6-tagged ... 23875972
Kinesin-like protein KIF11 Ki = 0.5 nM 9.3 Inhibition of MT-stimulated human N-terminal His6-tagged Eg5 (1 to 368 amino aci... 23394180
Kinesin-like protein KIF11 IC50 = 484.0 nM 6.32 Inhibition of MT-stimulated ATPase activity of Eg5 A133D mutant (unknown origin) 23899248
Kinesin-like protein KIF11 IC50 = 484.0 nM 6.32 Inhibition of microtubule-stimulated ATPase activity of human Eg5 A133D mutant e... 23875972
Kinesin-like protein KIF11 Kd = 543.0 nM 6.26 Binding affinity to Eg5 D130V mutant (unknown origin) by ITC study 23899248
Kinesin-like protein KIF11 Kd = 543.0 nM 6.26 Binding affinity to human Eg5 D130V mutant at 250 uM by isothermal calorimetric ... 23875972
Kinesin-like protein KIF11 IC50 = 607.0 nM 6.22 Inhibition of MT-stimulated ATPase activity of Eg5 D130V mutant (unknown origin) 23899248
Kinesin-like protein KIF11 IC50 = 607.0 nM 6.22 Inhibition of microtubule-stimulated ATPase activity of human Eg5 D130V mutant e... 23875972
Kinesin-like protein KIF11 Kd = 778.0 nM 6.11 Binding affinity to Eg5 A133D mutant (unknown origin) by ITC study 23899248
Kinesin-like protein KIF11 Kd = 778.0 nM 6.11 Binding affinity to human Eg5 A133D mutant at 250 uM by isothermal calorimetric ... 23875972
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1600.0 nM 5.8 Inhibition of human ERG channel expressed in CHO cells by Ionworks HT assay 23394180
Kinesin-like protein KIF11 Kd = 30000.0 nM 4.52 Binding affinity to Eg5 D130V/A133D (unknown origin) by ITC study 23899248
Kinesin-like protein KIF11 Kd = 30035.0 nM 4.52 Binding affinity to human Eg5 D130V/A133D mutant at 500 uM by isothermal calorim... 23875972

Literature References

PubMed DOI Target Context # Activities
23875972 10.1021/jm4006274 Kinesin-like protein KIF11 12
23899248 10.1021/jm401071u Kinesin-like protein KIF11 9
23394180 10.1021/jm3014597 No relevant target 6
- 10.6019/CHEMBL4651402 SARS-CoV-2 4
23394180 10.1021/jm3014597 Liver microsomes 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
23394180 10.1021/jm3014597 Hepatocyte 2
23394180 10.1021/jm3014597 Plasma 2
- 10.6019/CHEMBL4651402 Vero C1008 2
23394180 10.1021/jm3014597 Voltage-gated inwardly rectifying potassium channel KCNH2 1
23394180 10.1021/jm3014597 Cytochrome P450 2C9 1
23394180 10.1021/jm3014597 NCI-H1299 1
23394180 10.1021/jm3014597 BXPC-3 1
23394180 10.1021/jm3014597 PC-3 1
23394180 10.1021/jm3014597 K562 1
23394180 10.1021/jm3014597 Cytochrome P450 2C19 1
23394180 10.1021/jm3014597 LNCaP 1
23394180 10.1021/jm3014597 Cytochrome P450 2D6 1
23394180 10.1021/jm3014597 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine