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Compound Detail

CHEMBL5687032

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COc1cc2nc(C)nc(NC(C)c3ccc(-c4cnc5n4CCC5)s3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5687032
Phase Preclinical
Structure Type MOL
InChI Key XRGDXPBYPNBGJI-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
5.00
ALogP
8
HBA
1
HBD
74.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N5O2S
MW 435.55
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.20

Activity Summary

IC50 12 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SOS1-KRAS
CHEMBL5465393
 IC50 6.4 6.4 400.0 1
Son of sevenless homolog 1
CHEMBL2079846
 IC50 6.35 5.8863 450.0 8
K562
CHEMBL385
 IC50 6.27 6.27 540.0 1
MOLM-13
CHEMBL3706572
 IC50 6.2 6.2 630.0 1
Calu-1
CHEMBL613505
 IC50 6.06 6.06 870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SOS1-KRAS IC50 = 400.0 nM 6.4 Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169... 30683722
Son of sevenless homolog 1 IC50 = 450.0 nM 6.35 Inhibition of SOS1 in human MOLM-13 cells assessed as reduction in pERK level in... 30683722
K562 IC50 = 540.0 nM 6.27 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 30683722
Son of sevenless homolog 1 IC50 = 550.0 nM 6.26 Inhibition of N-terminal His10-tagged wild-type recombinant human SOS1 catalytic... 30683722
MOLM-13 IC50 = 630.0 nM 6.2 Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... 30683722
Son of sevenless homolog 1 IC50 = 650.0 nM 6.19 Inhibition of N-terminal His10-tagged wild-type recombinant human SOS1 catalytic... 30683722
Calu-1 IC50 = 870.0 nM 6.06 Antiproliferative activity against human Calu-1 cells assessed as inhibition of ... 30683722
Son of sevenless homolog 1 IC50 = 930.0 nM 6.03 Inhibition of N-terminal His10-tagged wild-type recombinant human SOS1 catalytic... 30683722
Son of sevenless homolog 1 IC50 = 1160.0 nM 5.94 Inhibition of SOS1 in human K562 cells assessed as reduction in pERK level incub... 30683722
Son of sevenless homolog 1 IC50 = 2000.0 nM 5.7 Inhibition of SOS1 in human Calu-1 cells assessed as reduction in RAS activation... 30683722
Son of sevenless homolog 1 IC50 = 4460.0 nM 5.35 Inhibition of SOS1 in human Calu-1 cells assessed as reduction in pERK level inc... 30683722
Son of sevenless homolog 1 IC50 = 5340.0 nM 5.27 Inhibition of SOS1 in human HeLa cells assessed as reduction in RAS activation p... 30683722

Literature References

PubMed DOI Target Context # Activities
30683722 10.1073/pnas.1812963116 Son of sevenless homolog 1 8
30683722 10.1073/pnas.1812963116 Son of sevenless homolog 2 1
30683722 10.1073/pnas.1812963116 GTPase KRas 1
30683722 10.1073/pnas.1812963116 SOS1-KRAS 1
30683722 10.1073/pnas.1812963116 GTPase KRas/RAF1 1
30683722 10.1073/pnas.1812963116 Guanine nucleotide exchange factor DBS 1
30683722 10.1073/pnas.1812963116 Epidermal growth factor receptor 1
30683722 10.1073/pnas.1812963116 K562 1
30683722 10.1073/pnas.1812963116 MOLM-13 1
30683722 10.1073/pnas.1812963116 NCI-H358 1
30683722 10.1073/pnas.1812963116 Calu-1 1

Data from ChEMBL 36 via Core Engine