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Compound Detail

CHEMBL5618885

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CNc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5618885
Phase Preclinical
Structure Type MOL
InChI Key TWJZFXHSPBBPNI-UHFFFAOYSA-N
24
Targets
24
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

507.6
MW (Da)
2.18
ALogP
12
HBA
3
HBD
141.5
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N9O3S
MW 507.58
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.72

Activity Summary

IC50 24 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calu-6
CHEMBL614535
 IC50 9.52 9.52 0.3 1
Daudi
CHEMBL614281
 IC50 9.52 9.52 0.3 1
THP-1
CHEMBL614245
 IC50 9.52 9.52 0.3 1
NCI-H358
CHEMBL614135
 IC50 9.52 9.52 0.3 1
PC-9
CHEMBL614102
 IC50 9.52 9.52 0.3 1
MC-38
CHEMBL612821
 IC50 9.52 9.52 0.3 1
U-937
CHEMBL612794
 IC50 9.52 9.52 0.3 1
NCI-H1975
CHEMBL614348
 IC50 9.52 9.52 0.3 1
SW480
CHEMBL612544
 IC50 9.52 9.52 0.3 1
SW-620
CHEMBL612262
 IC50 9.52 9.52 0.3 1
TMD8
CHEMBL4296503
 IC50 9.52 9.52 0.3 1
NCI-H460
CHEMBL396
 IC50 9.52 9.52 0.3 1
HCT-116
CHEMBL394
 IC50 9.52 9.52 0.3 1
K562
CHEMBL385
 IC50 9.52 9.52 0.3 1
COLO 205
CHEMBL614561
 IC50 9.52 9.52 0.3 1
Ramos
CHEMBL614629
 IC50 9.52 9.52 0.3 1
LoVo
CHEMBL614721
 IC50 9.52 9.52 0.3 1
NCI-H2122
CHEMBL1075533
 IC50 9.52 9.52 0.3 1
Histone deacetylase 3
CHEMBL1829
 IC50 9.05 9.05 0.9 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 9.05 9.05 0.9 1
Histone deacetylase 11
CHEMBL3310
 IC50 9.05 9.05 0.9 1
Histone deacetylase 1
CHEMBL325
 IC50 9.05 9.05 0.9 1
Histone deacetylase 2
CHEMBL1937
 IC50 9.05 9.05 0.9 1
Unchecked
CHEMBL612545
 IC50 8.03 8.03 9.3 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 17157.9 ng/g.hr Mus musculus
Cmax 14526.1 ng/g Mus musculus
T1/2 7.9 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H2122 IC50 = 0.3 nM 9.52 Cytotoxicity against human NCI-H2122 cells assessed as inhibition of cell growth... 37875056
MC-38 IC50 = 0.3 nM 9.52 Cytotoxicity against mouse MC38 cells assessed as inhibition of cell growth meas... 37875056
SW480 IC50 = 0.3 nM 9.52 Cytotoxicity against human SW480 cells assessed as inhibition of cell growth mea... 37875056
LoVo IC50 = 0.3 nM 9.52 Cytotoxicity against human LoVo cells assessed as inhibition of cell growth meas... 37875056
SW-620 IC50 = 0.3 nM 9.52 Cytotoxicity against human SW620 cells assessed as inhibition of cell growth mea... 37875056
COLO 205 IC50 = 0.3 nM 9.52 Cytotoxicity against human COLO 205 cells assessed as inhibition of cell growth ... 37875056
NCI-H358 IC50 = 0.3 nM 9.52 Cytotoxicity against human NCI-H358 cells assessed as inhibition of cell growth ... 37875056
NCI-H1975 IC50 = 0.3 nM 9.52 Cytotoxicity against human NCI-H1975 cells assessed as inhibition of cell growth... 37875056
PC-9 IC50 = 0.3 nM 9.52 Cytotoxicity against human PC-9 cells assessed as inhibition of cell growth meas... 37875056
NCI-H460 IC50 = 0.3 nM 9.52 Cytotoxicity against human NCI-H460 cells assessed as inhibition of cell growth ... 37875056
Calu-6 IC50 = 0.3 nM 9.52 Cytotoxicity against human Calu-6 cells assessed as inhibition of cell growth me... 37875056
U-937 IC50 = 0.3 nM 9.52 Cytotoxicity against human U-937 cells assessed as inhibition of cell growth mea... 37875056
THP-1 IC50 = 0.3 nM 9.52 Cytotoxicity against human THP-1 cells assessed as inhibition of cell growth mea... 37875056
K562 IC50 = 0.3 nM 9.52 Cytotoxicity against human K562 cells assessed as inhibition of cell growth meas... 37875056
Ramos IC50 = 0.3 nM 9.52 Cytotoxicity against human Ramos cells assessed as inhibition of cell growth mea... 37875056
TMD8 IC50 = 0.3 nM 9.52 Cytotoxicity against human TMD8 cells assessed as inhibition of cell growth meas... 37875056
HCT-116 IC50 = 0.3 nM 9.52 Cytotoxicity against human HCT-116 cells assessed as inhibition of cell growth m... 37875056
Daudi IC50 = 0.3 nM 9.52 Cytotoxicity against human Daudi cells assessed as inhibition of cell growth mea... 37875056
Histone deacetylase 1 IC50 = 0.9 nM 9.05 Inhibition of HDAC1 (unknown origin) 37875056
Histone deacetylase 2 IC50 = 0.9 nM 9.05 Inhibition of HDAC2 (unknown origin) 37875056

Literature References

PubMed DOI Target Context # Activities
37875056 10.1016/j.ejmech.2023.115879 ADMET 3
37875056 10.1016/j.ejmech.2023.115879 Ramos 1
37875056 10.1016/j.ejmech.2023.115879 COLO 205 1
37875056 10.1016/j.ejmech.2023.115879 NCI-H358 1
37875056 10.1016/j.ejmech.2023.115879 NCI-H1975 1
37875056 10.1016/j.ejmech.2023.115879 PC-9 1
37875056 10.1016/j.ejmech.2023.115879 NCI-H460 1
37875056 10.1016/j.ejmech.2023.115879 Calu-6 1
37875056 10.1016/j.ejmech.2023.115879 U-937 1
37875056 10.1016/j.ejmech.2023.115879 THP-1 1
37875056 10.1016/j.ejmech.2023.115879 K562 1
37875056 10.1016/j.ejmech.2023.115879 Histone deacetylase 1 1
37875056 10.1016/j.ejmech.2023.115879 TMD8 1
37875056 10.1016/j.ejmech.2023.115879 HCT-116 1
37875056 10.1016/j.ejmech.2023.115879 NCI-H2122 1
37875056 10.1016/j.ejmech.2023.115879 Daudi 1
37875056 10.1016/j.ejmech.2023.115879 Histone deacetylase 11 1
37875056 10.1016/j.ejmech.2023.115879 Polyamine deacetylase HDAC10 1
37875056 10.1016/j.ejmech.2023.115879 Histone deacetylase 3 1
37875056 10.1016/j.ejmech.2023.115879 Unchecked 1

Data from ChEMBL 36 via Core Engine