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Compound Detail

CHEMBL5276050

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O=C(CCCCCN1CCN2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Br)cc2)C1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5276050
Phase Preclinical
Structure Type MOL
InChI Key JKPLSFYMWTVURJ-FQRUVTKNSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

511.5
MW (Da)
4.63
ALogP
4
HBA
3
HBD
71.6
PSA (Ų)
0.25
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31BrN4O2
MW 511.46
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.49

Activity Summary

IC50 12 meas. best 7.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 7.84 7.84 14.5 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 7.33 7.33 46.3 1
HT-29
CHEMBL384
 IC50 5.82 5.82 1500.0 1
K562
CHEMBL385
 IC50 5.82 5.82 1500.0 1
PC-3
CHEMBL390
 IC50 5.82 5.82 1500.0 1
HCT-116
CHEMBL394
 IC50 5.82 5.82 1500.0 1
SW-620
CHEMBL612262
 IC50 5.82 5.82 1500.0 1
LNCaP
CHEMBL612518
 IC50 5.82 5.82 1500.0 1
AGS
CHEMBL613860
 IC50 5.82 5.82 1500.0 1
MOLT-4
CHEMBL614177
 IC50 5.82 5.82 1500.0 1
T47D
CHEMBL614361
 IC50 5.82 5.82 1500.0 1
SUP-T1
CHEMBL614940
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 14.5 nM 7.84 Inhibition of HDAC (unknown origin) 32791404
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 46.3 nM 7.33 Inhibition of PDE5 (unknown origin) 32791404
K562 IC50 = 1500.0 nM 5.82 Cytotoxicity against human K562 cells assessed as inhibition of cell growth by M... 32791404
PC-3 IC50 = 1500.0 nM 5.82 Cytotoxicity against human PC-3 cells assessed as inhibition of cell growth by M... 32791404
HCT-116 IC50 = 1500.0 nM 5.82 Cytotoxicity against human HCT-116 cells assessed as inhibition of cell growth b... 32791404
HT-29 IC50 = 1500.0 nM 5.82 Cytotoxicity against human HT-29 cells assessed as inhibition of cell growth by ... 32791404
SW-620 IC50 = 1500.0 nM 5.82 Cytotoxicity against human SW620 cells assessed as inhibition of cell growth by ... 32791404
MOLT-4 IC50 = 1500.0 nM 5.82 Cytotoxicity against human MOLT-4 cells assessed as inhibition of cell growth by... 32791404
SUP-T1 IC50 = 1500.0 nM 5.82 Cytotoxicity against human SUP-T1 cells assessed as inhibition of cell growth by... 32791404
AGS IC50 = 1500.0 nM 5.82 Cytotoxicity against human AGS cells assessed as inhibition of cell growth by MT... 32791404
LNCaP IC50 = 1500.0 nM 5.82 Cytotoxicity against human LNCaP cells assessed as inhibition of cell growth by ... 32791404
T47D IC50 = 1500.0 nM 5.82 Cytotoxicity against human T47D cells assessed as inhibition of cell growth by M... 32791404

Literature References

PubMed DOI Target Context # Activities
32791404 10.1016/j.ejmech.2020.112679 K562 1
32791404 10.1016/j.ejmech.2020.112679 PC-3 1
32791404 10.1016/j.ejmech.2020.112679 HCT-116 1
32791404 10.1016/j.ejmech.2020.112679 HT-29 1
32791404 10.1016/j.ejmech.2020.112679 Histone deacetylase 1
32791404 10.1016/j.ejmech.2020.112679 SW-620 1
32791404 10.1016/j.ejmech.2020.112679 cGMP-specific 3',5'-cyclic phosphodiesterase 1
32791404 10.1016/j.ejmech.2020.112679 MOLT-4 1
32791404 10.1016/j.ejmech.2020.112679 SUP-T1 1
32791404 10.1016/j.ejmech.2020.112679 AGS 1
32791404 10.1016/j.ejmech.2020.112679 LNCaP 1
32791404 10.1016/j.ejmech.2020.112679 T47D 1

Data from ChEMBL 36 via Core Engine