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Compound Detail

CHEMBL1803003

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O=C1NCCN1c1ccc(S(=O)(=O)Oc2c(F)cccc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1803003
Phase Preclinical
Structure Type MOL
InChI Key PCSOOHZNFLHWNJ-UHFFFAOYSA-N
14
Targets
16
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

354.3
MW (Da)
2.26
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.85
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 C15H12F2N2O4S
MW 354.33
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.50

Activity Summary

IC50 16 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M21
CHEMBL614117
 IC50 7.82 7.82 15.0 1
HT-29
CHEMBL384
 IC50 7.54 7.54 29.0 1
MCF7
CHEMBL387
 IC50 7.5 7.5 32.0 1
CHO-TAX 5-6
CHEMBL614559
 IC50 7.42 7.42 38.0 1
K562
CHEMBL385
 IC50 7.19 7.19 65.0 1
HT-1080
CHEMBL614580
 IC50 7.19 7.19 65.0 1
CCRF-CEM
CHEMBL382
 IC50 7.17 7.17 68.0 1
L1210
CHEMBL386
 IC50 7.17 7.17 67.0 1
CHO
CHEMBL613853
 IC50 7.14 7.14 73.0 1
SK-OV-3
CHEMBL614925
 IC50 7.14 7.14 72.0 1
CHO-VV 3-2
CHEMBL614560
 IC50 7.13 7.13 74.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.12 7.0733 76.0 3
MDA-MB-231
CHEMBL400
 IC50 7.0 7.0 100.0 1
DU-145
CHEMBL613508
 IC50 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M21 IC50 = 15.0 nM 7.82 Antiproliferative activity against human M21 cells after 48 hrs by sulforhodamin... 21604746
HT-29 IC50 = 29.0 nM 7.54 Antiproliferative activity against human HT-29 cells after 48 hrs by sulforhodam... 21604746
MCF7 IC50 = 32.0 nM 7.5 Antiproliferative activity against human MCF7 cells after 48 hrs by sulforhodami... 21604746
CHO-TAX 5-6 IC50 = 38.0 nM 7.42 Antiproliferative activity against paclitaxel-resistant CHO-TAX 5-6 cells after ... 21604746
K562 IC50 = 65.0 nM 7.19 Antiproliferative activity against human K562 cells after 48 hrs by sulforhodami... 21604746
HT-1080 IC50 = 65.0 nM 7.19 Antiproliferative activity against human HT1080 cells after 48 hrs by sulforhoda... 21604746
L1210 IC50 = 67.0 nM 7.17 Antiproliferative activity against mouse L1210 cells after 48 hrs by sulforhodam... 21604746
CCRF-CEM IC50 = 68.0 nM 7.17 Antiproliferative activity against human CEM cells after 48 hrs by sulforhodamin... 21604746
CHO IC50 = 73.0 nM 7.14 Antiproliferative activity against CHO cells after 48 hrs by sulforhodamine B as... 21604746
SK-OV-3 IC50 = 72.0 nM 7.14 Antiproliferative activity against human SKOV3 cells after 48 hrs by sulforhodam... 21604746
CHO-VV 3-2 IC50 = 74.0 nM 7.13 Antiproliferative activity against paclitaxel-resistant CHO-VV 3-2 cells after 4... 21604746
NON-PROTEIN TARGET IC50 = 76.0 nM 7.12 Antiproliferative activity against mouse P388D1 cells after 48 hrs by sulforhoda... 21604746
NON-PROTEIN TARGET IC50 = 87.0 nM 7.06 Antiproliferative activity against multidrug-resistant human CEM/VLB cells after... 21604746
NON-PROTEIN TARGET IC50 = 91.0 nM 7.04 Antiproliferative activity against mouse B16F0 cells after 48 hrs by sulforhodam... 21604746
MDA-MB-231 IC50 = 100.0 nM 7.0 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by sulfor... 21604746
DU-145 IC50 = 170.0 nM 6.77 Antiproliferative activity against human DU145 cells after 48 hrs by sulforhodam... 21604746

Literature References

PubMed DOI Target Context # Activities
21604746 10.1021/jm200488a M21 5
21604746 10.1021/jm200488a NON-PROTEIN TARGET 3
21604746 10.1021/jm200488a CHO-VV 3-2 2
21604746 10.1021/jm200488a CHO-TAX 5-6 2
21604746 10.1021/jm200488a HT-1080 2
21604746 10.1021/jm200488a ADMET 1
21604746 10.1021/jm200488a HT-29 1
21604746 10.1021/jm200488a CEM-VLB 1
21604746 10.1021/jm200488a CCRF-CEM 1
21604746 10.1021/jm200488a SK-OV-3 1
21604746 10.1021/jm200488a MDA-MB-231 1
21604746 10.1021/jm200488a DU-145 1
21604746 10.1021/jm200488a L1210 1
21604746 10.1021/jm200488a K562 1
21604746 10.1021/jm200488a CHO 1
21604746 10.1021/jm200488a Unchecked 1
21604746 10.1021/jm200488a MCF7 1

Data from ChEMBL 36 via Core Engine