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Compound Detail

CHEMBL5274631

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Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OC[C@H]1CN(C(=O)[C@H]2CCOC2)CCN31
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5274631
Phase Preclinical
Structure Type MOL
InChI Key HGHGNXYWUVTGMS-BPQIPLTHSA-N
7
Targets
8
Activities
1
Assay Types
9
PK Parameters
10
Publications
0
Known Names

Molecular Properties

541.6
MW (Da)
4.63
ALogP
7
HBA
1
HBD
79.8
PSA (Ų)
0.50
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30F3N5O3
MW 541.57
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.22

Activity Summary

IC50 8 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.3 8.3 5.0 1
MIA PaCa-2
CHEMBL614725
 IC50 6.75 6.75 178.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.66 5.66 2200.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.26 5.26 5500.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.72 4.72 19000.0 1
Cytochrome P450 2C8
CHEMBL3721
 IC50 4.43 4.43 37000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.1 4.1 79000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 9900.0 ng.hr.mL-1 Mus musculus
CL 209.0 mL.min-1.kg-1 Mus musculus
CL 37.2 mL.min-1.kg-1 Rattus norvegicus
Cmax 2862.05 nM Mus musculus
MRT 4.19 hr Mus musculus
T1/2 0.4367 hr Mus musculus
T1/2 11.4 hr Mus musculus
T1/2 1.123 hr Rattus norvegicus
Tmax 3.67 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5.0 nM 8.3 Inhibition of SOS1/KRAS G13D mutant protein-protein interaction in human DLD-1 c... 36384290
MIA PaCa-2 IC50 = 178.0 nM 6.75 Antiproliferative activity against human MIA PaCa-2 cells assessed as cell viabi... 36384290
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2200.0 nM 5.66 Inhibition of human ERG channel expressed in HEK293 cells clamped at -80 mV stim... 36384290
Cytochrome P450 2C9 IC50 = 5500.0 nM 5.26 Inhibition of CYP2C9 in human liver microsome suspension using diclofenac substr... 36384290
Cytochrome P450 2D6 IC50 = 19000.0 nM 4.72 Inhibition of CYP2D6 in human liver microsome suspension using dextromethorphan ... 36384290
Cytochrome P450 2C8 IC50 = 37000.0 nM 4.43 Inhibition of CYP2C8 in human liver microsome suspension using amodiaquine subst... 36384290
Cytochrome P450 3A4 IC50 = 79000.0 nM 4.1 Inhibition of CYP3A4 in human liver microsome suspension using midazolam substra... 36384290

Literature References

PubMed DOI Target Context # Activities
36384290 10.1021/acs.jmedchem.2c01517 ADMET 12
36384290 10.1021/acs.jmedchem.2c01517 MIA PaCa-2 3
36384290 10.1021/acs.jmedchem.2c01517 Unchecked 1
36384290 10.1021/acs.jmedchem.2c01517 Cytochrome P450 1A2 1
36384290 10.1021/acs.jmedchem.2c01517 Cytochrome P450 2C8 1
36384290 10.1021/acs.jmedchem.2c01517 Cytochrome P450 2D6 1
36384290 10.1021/acs.jmedchem.2c01517 Cytochrome P450 3A4 1
36384290 10.1021/acs.jmedchem.2c01517 Cytochrome P450 2C9 1
36384290 10.1021/acs.jmedchem.2c01517 Cytochrome P450 2C19 1
36384290 10.1021/acs.jmedchem.2c01517 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine