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Compound Detail

CHEMBL4061742

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COc1ccccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4061742
Phase Preclinical
Structure Type MOL
InChI Key SGKJYFBLBQTTQE-UHFFFAOYSA-N
13
Targets
13
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
4.64
ALogP
7
HBA
3
HBD
109.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N5O3S
MW 437.53
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.23

Activity Summary

IC50 13 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BT-20
CHEMBL613870
 IC50 7.22 7.22 60.0 1
T47D
CHEMBL614361
 IC50 6.48 6.48 330.0 1
MCF7
CHEMBL387
 IC50 6.46 6.46 350.0 1
MDA-MB-231
CHEMBL400
 IC50 6.4 6.4 400.0 1
BT-474
CHEMBL614529
 IC50 6.33 6.33 470.0 1
SK-BR-3
CHEMBL613834
 IC50 6.12 6.12 750.0 1
CAMA-1
CHEMBL1075416
 IC50 6.08 6.08 840.0 1
HCC1937
CHEMBL1075458
 IC50 6.08 6.08 840.0 1
CAL-51
CHEMBL1075411
 IC50 5.9 5.9 1260.0 1
MDA-MB-468
CHEMBL614335
 IC50 5.8 5.8 1570.0 1
BT-549
CHEMBL614072
 IC50 5.66 5.66 2190.0 1
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 5.47 5.47 3420.0 1
MDA-MB-436
CHEMBL4296465
 IC50 5.28 5.28 5230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BT-20 IC50 = 60.0 nM 7.22 Antiproliferative activity against human BT20 cells assessed as reduction in cel... 28259529
T47D IC50 = 330.0 nM 6.48 Antiproliferative activity against human T47D cells assessed as reduction in cel... 28259529
MCF7 IC50 = 350.0 nM 6.46 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 28259529
MDA-MB-231 IC50 = 400.0 nM 6.4 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 28259529
BT-474 IC50 = 470.0 nM 6.33 Antiproliferative activity against human BT474 cells assessed as reduction in ce... 28259529
SK-BR-3 IC50 = 750.0 nM 6.12 Antiproliferative activity against human SK-BR-3 cells assessed as reduction in ... 28259529
HCC1937 IC50 = 840.0 nM 6.08 Antiproliferative activity against human HCC1937 cells assessed as reduction in ... 28259529
CAMA-1 IC50 = 840.0 nM 6.08 Antiproliferative activity against human CAMA1 cells assessed as reduction in ce... 28259529
CAL-51 IC50 = 1260.0 nM 5.9 Antiproliferative activity against human CAL51 cells assessed as reduction in ce... 28259529
MDA-MB-468 IC50 = 1570.0 nM 5.8 Antiproliferative activity against human MDA-MB-468 cells assessed as reduction ... 28259529
BT-549 IC50 = 2190.0 nM 5.66 Antiproliferative activity against human BT549 cells assessed as reduction in ce... 28259529
Dual specificity protein kinase TTK IC50 = 3420.0 nM 5.47 Inhibition of recombinant human GST-tagged Mps1/TTK (507 to 1400 residues) using... 28259529
MDA-MB-436 IC50 = 5230.0 nM 5.28 Antiproliferative activity against human MDA-MB-436 cells assessed as reduction ... 28259529

Literature References

PubMed DOI Target Context # Activities
28259529 10.1016/j.bmc.2017.02.030 CAL-51 1
28259529 10.1016/j.bmc.2017.02.030 HCC1937 1
28259529 10.1016/j.bmc.2017.02.030 BT-20 1
28259529 10.1016/j.bmc.2017.02.030 BT-549 1
28259529 10.1016/j.bmc.2017.02.030 MDA-MB-436 1
28259529 10.1016/j.bmc.2017.02.030 MDA-MB-468 1
28259529 10.1016/j.bmc.2017.02.030 Hs-578T 1
28259529 10.1016/j.bmc.2017.02.030 MDA-MB-231 1
28259529 10.1016/j.bmc.2017.02.030 CAMA-1 1
28259529 10.1016/j.bmc.2017.02.030 SK-BR-3 1
28259529 10.1016/j.bmc.2017.02.030 AU565 1
28259529 10.1016/j.bmc.2017.02.030 T47D 1
28259529 10.1016/j.bmc.2017.02.030 MDA-MB-453 1
28259529 10.1016/j.bmc.2017.02.030 MCF7 1
28259529 10.1016/j.bmc.2017.02.030 BT-474 1
28259529 10.1016/j.bmc.2017.02.030 Dual specificity protein kinase TTK 1

Data from ChEMBL 36 via Core Engine