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Compound Detail

CHEMBL5561986

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NCCN(Cc1ccc2ccccc2c1)c1nc(C(=O)Nc2ccc(O)cc2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5561986
Phase Preclinical
Structure Type MOL
InChI Key UKTIJZJOHLGMQZ-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
18
PK Parameters
12
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
4.22
ALogP
6
HBA
3
HBD
91.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N4O2S
MW 418.52
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.20

Activity Summary

IC50 10 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Short transient receptor potential channel 3
CHEMBL2417348
 IC50 5.62 5.62 2400.0 1
Short transient receptor potential channel 6
CHEMBL1795081
 IC50 5.54 5.54 2900.0 1
Short transient receptor potential channel 7
CHEMBL4105799
 IC50 5.47 5.47 3400.0 1
U-87 MG
CHEMBL614247
 IC50 5.24 5.24 5700.0 1
Short transient receptor potential channel 5
CHEMBL1250411
 IC50 5.12 5.12 7600.0 1
LNCaP
CHEMBL612518
 IC50 5.08 5.08 8300.0 1
HCT-116
CHEMBL394
 IC50 5.01 5.01 9800.0 1
MKN-45
CHEMBL614354
 IC50 4.96 4.96 11000.0 1
Short transient receptor potential channel 4
CHEMBL1741219
 IC50 4.91 4.91 12200.0 1
A549
CHEMBL392
 IC50 4.68 4.68 21100.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2549.0 ng.hr.mL-1 Mus musculus
AUC 6842.0 ng.hr.mL-1 Mus musculus
AUC 16560.0 ng.hr.mL-1 Mus musculus
AUC 2792.0 ng.hr.mL-1 Mus musculus
AUC 6919.0 ng.hr.mL-1 Mus musculus
AUC 16787.0 ng.hr.mL-1 Mus musculus
CL 74.62 mL.min-1.kg-1 Mus musculus
CL 60.22 mL.min-1.kg-1 Mus musculus
CL 49.65 mL.min-1.kg-1 Mus musculus
Cmax 0.288 ug.mL-1 Mus musculus
Cmax 1.216 ug.mL-1 Mus musculus
Cmax 2.906 ug.mL-1 Mus musculus
T1/2 6.8 hr Mus musculus
T1/2 3.4 hr Mus musculus
T1/2 3.8 hr Mus musculus
Tmax 4.0 hr Mus musculus
Tmax 4.0 hr Mus musculus
Tmax 4.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Short transient receptor potential channel 3 IC50 = 2400.0 nM 5.62 Antagonist activity at human TRPC3 stably expressed in HEK293 cells inhibition o... 38185057
Short transient receptor potential channel 6 IC50 = 2900.0 nM 5.54 Antagonist activity at mouse TRPC6 stably expressed in HEK293 cells inhibition o... 38185057
Short transient receptor potential channel 7 IC50 = 3400.0 nM 5.47 Antagonist activity at human TRPC7 stably expressed in HEK293 cells inhibition o... 38185057
U-87 MG IC50 = 5700.0 nM 5.24 Antiproliferative activity against human U87 cells assessed as reduction in cell... 38185057
Short transient receptor potential channel 5 IC50 = 7600.0 nM 5.12 Antagonist activity at human TRPC5 stably expressed in HEK293 cells inhibition o... 38185057
LNCaP IC50 = 8300.0 nM 5.08 Antiproliferative activity against human LNCaP cells assessed as reduction in ce... 38185057
HCT-116 IC50 = 9800.0 nM 5.01 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 38185057
MKN-45 IC50 = 11000.0 nM 4.96 Antiproliferative activity against human MKN-45 cells assessed as reduction in c... 38185057
Short transient receptor potential channel 4 IC50 = 12200.0 nM 4.91 Antagonist activity at mouse TRPC4 stably expressed in HEK293 cells inhibition o... 38185057
A549 IC50 = 21100.0 nM 4.68 Antiproliferative activity against human A549 cells assessed as reduction in cel... 38185057

Literature References

PubMed DOI Target Context # Activities
38185057 10.1016/j.ejmech.2023.116066 ADMET 20
38185057 10.1016/j.ejmech.2023.116066 U-87 MG 4
38185057 10.1016/j.ejmech.2023.116066 Unchecked 4
38185057 10.1016/j.ejmech.2023.116066 Short transient receptor potential channel 6 2
38185057 10.1016/j.ejmech.2023.116066 Short transient receptor potential channel 3 1
38185057 10.1016/j.ejmech.2023.116066 Short transient receptor potential channel 4 1
38185057 10.1016/j.ejmech.2023.116066 Short transient receptor potential channel 5 1
38185057 10.1016/j.ejmech.2023.116066 Short transient receptor potential channel 7 1
38185057 10.1016/j.ejmech.2023.116066 MKN-45 1
38185057 10.1016/j.ejmech.2023.116066 HCT-116 1
38185057 10.1016/j.ejmech.2023.116066 A549 1
38185057 10.1016/j.ejmech.2023.116066 LNCaP 1

Data from ChEMBL 36 via Core Engine