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Compound Detail

CHEMBL1911791

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O=C1NCCN1c1ccc(S(=O)(=O)Nc2ccc3[nH]ccc3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1911791
Phase Preclinical
Structure Type MOL
InChI Key BKDOGPZPQIXCIG-UHFFFAOYSA-N
14
Targets
16
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
2.50
ALogP
3
HBA
3
HBD
94.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N4O3S
MW 356.41
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.83

Activity Summary

IC50 16 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M21
CHEMBL614117
 IC50 7.06 7.06 87.0 1
HT-29
CHEMBL384
 IC50 6.89 6.89 130.0 1
MCF7
CHEMBL387
 IC50 6.77 6.77 170.0 1
HT-1080
CHEMBL614580
 IC50 6.64 6.64 230.0 1
L1210
CHEMBL386
 IC50 6.58 6.58 260.0 1
SK-OV-3
CHEMBL614925
 IC50 6.55 6.55 280.0 1
K562
CHEMBL385
 IC50 6.47 6.47 340.0 1
CCRF-CEM
CHEMBL382
 IC50 6.39 6.39 410.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.28 5.9033 520.0 3
CHO-TAX 5-6
CHEMBL614559
 IC50 6.19 6.19 640.0 1
CHO
CHEMBL613853
 IC50 5.88 5.88 1310.0 1
DU-145
CHEMBL613508
 IC50 5.86 5.86 1370.0 1
CHO-VV 3-2
CHEMBL614560
 IC50 5.73 5.73 1860.0 1
MDA-MB-231
CHEMBL400
 IC50 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M21 IC50 = 87.0 nM 7.06 Antiproliferative activity against human M21 cells after 48 hrs by SRB assay 21920638
HT-29 IC50 = 130.0 nM 6.89 Antiproliferative activity against human HT-29 cells after 48 hrs by SRB assay 21920638
MCF7 IC50 = 170.0 nM 6.77 Antiproliferative activity against human MCF7 cells after 48 hrs by SRB assay 21920638
HT-1080 IC50 = 230.0 nM 6.64 Antiproliferative activity against human HT1080 after 48 hrs by SRB assay 21920638
L1210 IC50 = 260.0 nM 6.58 Antiproliferative activity against mouse L1210 after 48 hrs by SRB assay 21920638
SK-OV-3 IC50 = 280.0 nM 6.55 Antiproliferative activity against human SKOV3 after 48 hrs by SRB assay 21920638
K562 IC50 = 340.0 nM 6.47 Antiproliferative activity against human K562 after 48 hrs by SRB assay 21920638
CCRF-CEM IC50 = 410.0 nM 6.39 Antiproliferative activity against human CEM after 48 hrs by SRB assay 21920638
NON-PROTEIN TARGET IC50 = 520.0 nM 6.28 Antiproliferative activity against human P388D1 after 48 hrs by SRB assay 21920638
CHO-TAX 5-6 IC50 = 640.0 nM 6.19 Antiproliferative activity against paclitaxel-resistant CHO-TAX 5-6 cells after ... 21920638
NON-PROTEIN TARGET IC50 = 770.0 nM 6.11 Antiproliferative activity against human B16F0 after 48 hrs by SRB assay 21920638
CHO IC50 = 1310.0 nM 5.88 Antiproliferative activity against human CHO after 48 hrs by SRB assay 21920638
DU-145 IC50 = 1370.0 nM 5.86 Antiproliferative activity against human DU145 after 48 hrs by SRB assay 21920638
CHO-VV 3-2 IC50 = 1860.0 nM 5.73 Antiproliferative activity against colchicine and vinblastine-resistant CHO-VV 3... 21920638
MDA-MB-231 IC50 = 3600.0 nM 5.44 Antiproliferative activity against human MDA-MB-231 after 48 hrs by SRB assay 21920638
NON-PROTEIN TARGET IC50 = 4840.0 nM 5.32 Antiproliferative activity against human multidrug-resistant CEM/VLB cells after... 21920638

Literature References

PubMed DOI Target Context # Activities
21920638 10.1016/j.ejmech.2011.08.034 M21 5
21920638 10.1016/j.ejmech.2011.08.034 NON-PROTEIN TARGET 3
21920638 10.1016/j.ejmech.2011.08.034 HT-1080 2
21920638 10.1016/j.ejmech.2011.08.034 CCRF-CEM 2
21920638 10.1016/j.ejmech.2011.08.034 CHO-TAX 5-6 2
21920638 10.1016/j.ejmech.2011.08.034 CHO-VV 3-2 2
21920638 10.1016/j.ejmech.2011.08.034 HT-29 1
21920638 10.1016/j.ejmech.2011.08.034 MCF7 1
21920638 10.1016/j.ejmech.2011.08.034 CHO 1
21920638 10.1016/j.ejmech.2011.08.034 K562 1
21920638 10.1016/j.ejmech.2011.08.034 L1210 1
21920638 10.1016/j.ejmech.2011.08.034 DU-145 1
21920638 10.1016/j.ejmech.2011.08.034 MDA-MB-231 1
21920638 10.1016/j.ejmech.2011.08.034 SK-OV-3 1
21920638 10.1016/j.ejmech.2011.08.034 Unchecked 1
21920638 10.1016/j.ejmech.2011.08.034 ADMET 1

Data from ChEMBL 36 via Core Engine