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Compound Detail

CHEMBL101871

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C[C@]1([C@H]2Cc3ccc4c(c3O2)-n2cc(C(=O)O)c(=O)c3cc(F)c(N5CC[C@H](N)C5)c(c32)O4)CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101871
Phase Preclinical
Structure Type MOL
InChI Key CKDNHQVHGHKQIG-KHCFPHODSA-N
11
Targets
20
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

479.5
MW (Da)
2.56
ALogP
8
HBA
2
HBD
119.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22FN3O6
MW 479.46
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 0.59

Activity Summary

IC50 20 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Granta
CHEMBL612254
 IC50 8.4 8.4 4.0 2
U-937
CHEMBL612794
 IC50 7.52 7.52 30.0 2
Unchecked
CHEMBL612545
 IC50 7.3 7.3 50.0 1
RPMI-8226
CHEMBL614882
 IC50 7.3 7.1333 50.0 3
NCI-H520
CHEMBL614099
 IC50 7.16 7.16 70.0 1
NCI-H522
CHEMBL614387
 IC50 7.16 7.16 70.0 1
DU-145
CHEMBL613508
 IC50 7.1 7.1 80.0 2
MIA PaCa-2
CHEMBL614725
 IC50 7.05 7.05 90.0 2
HT-29
CHEMBL384
 IC50 6.85 6.85 140.0 2
MCF7
CHEMBL387
 IC50 6.62 6.62 240.0 2
HeLa
CHEMBL399
 IC50 6.54 6.54 290.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Granta IC50 = 4.0 nM 8.4 Cytotoxicity against human Granta cells assessed as inhibition of cell growth in... 32526552
Granta IC50 = 4.0 nM 8.4 Inhibitory concentration against Granta lymphoma cancer cell line 12825936
U-937 IC50 = 30.0 nM 7.52 Inhibitory concentration against U937 lymphoma cancer cell line 12825936
U-937 IC50 = 30.0 nM 7.52 Cytotoxicity against human U-937 cells assessed as inhibition of cell growth inc... 32526552
RPMI-8226 IC50 = 50.0 nM 7.3 Inhibitory concentration against 8226/Dox40 (Dox-Re) cancer cell line 12825936
Unchecked IC50 = 50.0 nM 7.3 Cytotoxicity against human RPMI-8226/Dox40 cells assessed as inhibition of cell ... 32526552
NCI-H520 IC50 = 70.0 nM 7.16 Inhibitory concentration against H522 (NSCLS) cancer cell line 12825936
NCI-H522 IC50 = 70.0 nM 7.16 Cytotoxicity against human NCI-H522 cells assessed as inhibition of cell growth ... 32526552
DU-145 IC50 = 80.0 nM 7.1 Inhibitory concentration against DU145 prostate cancer cell line 12825936
DU-145 IC50 = 80.0 nM 7.1 Cytotoxicity against human DU-145 cells assessed as inhibition of cell growth in... 32526552
RPMI-8226 IC50 = 90.0 nM 7.05 Inhibitory concentration against 8226 myeloma cancer cell line 12825936
MIA PaCa-2 IC50 = 90.0 nM 7.05 Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell growt... 32526552
RPMI-8226 IC50 = 90.0 nM 7.05 Cytotoxicity against human RPMI-8226 cells assessed as inhibition of cell growth... 32526552
MIA PaCa-2 IC50 = 90.0 nM 7.05 Inhibitory concentration against MIA PaCa pancreas cancer cell line 12825936
HT-29 IC50 = 140.0 nM 6.85 Inhibitory concentration against HT-29 colon cancer cell line 12825936
HT-29 IC50 = 140.0 nM 6.85 Cytotoxicity against human HT-29 cells assessed as inhibition of cell growth inc... 32526552
MCF7 IC50 = 240.0 nM 6.62 Inhibitory concentration against MCF-7 breast cancer cell line 12825936
MCF7 IC50 = 240.0 nM 6.62 Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth incu... 32526552
HeLa IC50 = 290.0 nM 6.54 Inhibitory concentration against Hela cervix cancer cell line 12825936
HeLa IC50 = 290.0 nM 6.54 Cytotoxicity against human HeLa cells assessed as inhibition of cell growth incu... 32526552

Literature References

PubMed DOI Target Context # Activities
12825936 10.1021/jm030096i RPMI-8226 2
32526552 10.1016/j.ejmech.2020.112327 HT-29 1
32526552 10.1016/j.ejmech.2020.112327 MIA PaCa-2 1
32526552 10.1016/j.ejmech.2020.112327 Granta 1
32526552 10.1016/j.ejmech.2020.112327 U-937 1
32526552 10.1016/j.ejmech.2020.112327 Unchecked 1
32526552 10.1016/j.ejmech.2020.112327 RPMI-8226 1
32526552 10.1016/j.ejmech.2020.112327 NCI-H522 1
32526552 10.1016/j.ejmech.2020.112327 MCF7 1
32526552 10.1016/j.ejmech.2020.112327 HeLa 1
32526552 10.1016/j.ejmech.2020.112327 DU-145 1
12825936 10.1021/jm030096i HT-29 1
12825936 10.1021/jm030096i MIA PaCa-2 1
12825936 10.1021/jm030096i Granta 1
12825936 10.1021/jm030096i U-937 1
12825936 10.1021/jm030096i NCI-H520 1
12825936 10.1021/jm030096i MCF7 1
12825936 10.1021/jm030096i HeLa 1
12825936 10.1021/jm030096i DU-145 1

Data from ChEMBL 36 via Core Engine