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Compound Detail

CHEMBL4851439

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FC(F)c1cncc(-c2ccc3ncc4nnc(C5=CCCOCC5)n4c3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4851439
Phase Preclinical
Structure Type MOL
InChI Key ATKHYZXUMVNCIO-UHFFFAOYSA-N
11
Targets
13
Activities
1
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
4.47
ALogP
6
HBA
0
HBD
65.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17F2N5O
MW 393.40
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.17

Activity Summary

IC50 13 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SU-DHL-8
CHEMBL4523562
 IC50 8.05 8.05 9.0 1
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 7.16 7.125 69.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.93 6.93 117.0 1
HT-29
CHEMBL384
 IC50 6.45 6.02 358.0 2
ATR/ATRIP
CHEMBL4106138
 IC50 6.41 6.41 394.0 1
Serine/threonine-protein kinase ATR
CHEMBL5024
 IC50 6.41 6.41 394.0 1
Unchecked
CHEMBL612545
 IC50 5.98 5.98 1050.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 5.72 5.72 1910.0 1
Alpha-1-antitrypsin-related protein
CHEMBL4879431
 IC50 5.63 5.63 2360.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.82 4.82 15000.0 1
Serine-protein kinase ATM
CHEMBL3797
 IC50 4.71 4.71 19300.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 28.33 mL.min-1.kg-1 Rattus norvegicus
CL 36.67 mL.min-1.kg-1 Rattus norvegicus
CL 135.0 mL.min-1.kg-1 Mus musculus
F 22.0 % Rattus norvegicus
Fu 0.49 - Mus musculus
T1/2 0.84 hr Rattus norvegicus
T1/2 0.68 hr Mus musculus
T1/2 4.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SU-DHL-8 IC50 = 9.0 nM 8.05 Antiproliferative activity against human SU-DHL-8 cells incubated for 4 days by ... 34428039
DNA-dependent protein kinase catalytic subunit IC50 = 69.0 nM 7.16 Inhibition of DNA-PK in human HT-144 cells assessed as reduction in gammaH2AX ph... 34428039
DNA-dependent protein kinase catalytic subunit IC50 = 81.0 nM 7.09 Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as s... 34428039
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 117.0 nM 6.93 Inhibition of PI3Kbeta (unknown origin) using PI(4,5)P2 as substrate incubated f... 34428039
HT-29 IC50 = 358.0 nM 6.45 Antiproliferative activity against human HT-29 cells incubated for 4 days in pre... 34428039
ATR/ATRIP IC50 = 394.0 nM 6.41 Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full ... 34428039
Serine/threonine-protein kinase ATR IC50 = 394.0 nM 6.41 Binding affinity to ATR (unknown origin) 34428039
Unchecked IC50 = 1050.0 nM 5.98 Inhibition of PI3K in human MCF7 cells assessed as reduction in phosphorylation ... 34428039
Serine/threonine-protein kinase mTOR IC50 = 1910.0 nM 5.72 Inhibition of mTOR (unknown origin) using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI-ami... 34428039
Alpha-1-antitrypsin-related protein IC50 = 2360.0 nM 5.63 Inhibition of ATR in human HT29 cells assessed as reduction in gammaH2AX phospho... 34428039
HT-29 IC50 = 2540.0 nM 5.59 Antiproliferative activity against human HT-29 cells incubated for 4 days by cry... 34428039
Cytochrome P450 3A4 IC50 = 15000.0 nM 4.82 Competitive inhibition of CYP3A4 in human liver microsomes using midazolam as su... 34428039
Serine-protein kinase ATM IC50 = 19300.0 nM 4.71 Inhibition of full-length N-terminal FLAG-tagged human ATM expressed in HEK293-6... 34428039

Literature References

PubMed DOI Target Context # Activities
34428039 10.1021/acs.jmedchem.1c00762 ADMET 15
- 10.6019/CHEMBL5303304 U2OS 9
- 10.6019/CHEMBL5303304 HEK-293T 8
- 10.6019/CHEMBL5303304 Fibroblast 5
34428039 10.1021/acs.jmedchem.1c00762 LNCaP 4
34428039 10.1021/acs.jmedchem.1c00762 Unchecked 4
34428039 10.1021/acs.jmedchem.1c00762 DNA-dependent protein kinase catalytic subunit 3
34428039 10.1021/acs.jmedchem.1c00762 Serine/threonine-protein kinase mTOR 2
34428039 10.1021/acs.jmedchem.1c00762 Cytochrome P450 3A4 2
34428039 10.1021/acs.jmedchem.1c00762 No relevant target 2
34428039 10.1021/acs.jmedchem.1c00762 HT-29 2
34428039 10.1021/acs.jmedchem.1c00762 ATR/ATRIP 1
34428039 10.1021/acs.jmedchem.1c00762 Voltage-gated inwardly rectifying potassium channel KCNH2 1
34428039 10.1021/acs.jmedchem.1c00762 Serine/threonine-protein kinase ATR 1
34428039 10.1021/acs.jmedchem.1c00762 Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma 1
34428039 10.1021/acs.jmedchem.1c00762 Cytochrome P450 1A2 1
- 10.6019/CHEMBL5308504 Bromodomain-containing protein 4 1
34428039 10.1021/acs.jmedchem.1c00762 SU-DHL-8 1
34428039 10.1021/acs.jmedchem.1c00762 Alpha-1-antitrypsin-related protein 1
34428039 10.1021/acs.jmedchem.1c00762 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1

Data from ChEMBL 36 via Core Engine