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Compound Detail

CHEMBL472004

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O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL472004
Phase Preclinical
Structure Type MOL
InChI Key XGMFVZOKHBRUTL-QURGRASLSA-N
51
Targets
695
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
4.00
ALogP
8
HBA
3
HBD
166.6
PSA (Ų)
0.30
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 C19H13N3O7S2
MW 459.46
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.79

Activity Summary

IC50 695 meas. best 6.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 6.53 6.4192 295.0 13
Tyrosine-protein phosphatase non-receptor type 6
CHEMBL3166
 IC50 6.47 6.45 335.0 5
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.77 5.46 1691.0 3
EW-13
CHEMBL2366124
 IC50 5.29 5.29 5168.7 1
786-0
CHEMBL613102
 IC50 5.25 5.25 5585.6 1
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 5.11 5.11 7745.0 1
SK-LMS-1
CHEMBL2366096
 IC50 5.03 5.03 9446.4 1
CAL-51
CHEMBL1075411
 IC50 5.03 5.03 9360.8 1
UO-31
CHEMBL614388
 IC50 4.87 4.87 13552.0 1
NB6
CHEMBL2366318
 IC50 4.86 4.86 13665.1 1
AN3-CA
CHEMBL1075392
 IC50 4.85 4.85 14094.4 1
M059J
CHEMBL1075494
 IC50 4.83 4.83 14876.1 1
HCT-15
CHEMBL612263
 IC50 4.8 4.8 15874.8 1
Dual specificity protein phosphatase 26
CHEMBL2295562
 IC50 4.78 4.78 16700.0 1
MKN-28
CHEMBL614353
 IC50 4.76 4.76 17397.3 1
HCE-4
CHEMBL2366207
 IC50 4.76 4.76 17468.9 1
CAL-85-1
CHEMBL1075415
 IC50 4.71 4.71 19333.9 1
MeWo
CHEMBL613300
 IC50 4.7 4.7 19772.2 1
A204
CHEMBL614514
 IC50 4.6 4.6 25011.9 1
KYSE-510
CHEMBL613868
 IC50 4.57 4.57 26789.9 1
639-V
CHEMBL1075383
 IC50 4.56 4.56 27660.7 1
KU812 cell line
CHEMBL613997
 IC50 4.55 4.55 28024.3 1
OAW-42
CHEMBL1075554
 IC50 4.52 4.52 30356.3 1
CAL-62
CHEMBL1075413
 IC50 4.5 4.5 31428.9 1
SK-MEL-30
CHEMBL1075577
 IC50 4.49 4.49 32559.8 1
CAL-27
CHEMBL1075408
 IC50 4.45 4.45 35827.5 1
HCC1806
CHEMBL1075457
 IC50 4.44 4.44 36130.1 1
NCI-H2009
CHEMBL1075528
 IC50 4.38 4.38 41486.6 1
AU565
CHEMBL1075393
 IC50 4.38 4.38 41645.5 1
NCI-H1437
CHEMBL1075513
 IC50 4.34 4.34 45384.8 1
MDA-MB-175-VII
CHEMBL1075497
 IC50 4.33 4.33 47152.8 1
IM-9
CHEMBL614584
 IC50 4.26 4.26 55167.2 1
KYSE-140
CHEMBL1075484
 IC50 4.26 4.26 54595.6 1
LK-2
CHEMBL1075490
 IC50 4.26 4.26 54498.3 1
RMG-I
CHEMBL1075564
 IC50 4.24 4.24 57460.7 1
ECC12
CHEMBL2366180
 IC50 4.23 4.23 58692.4 1
PLC-PRF-5
CHEMBL1075561
 IC50 4.22 4.22 60455.3 1
CAL-120
CHEMBL1075405
 IC50 4.21 4.21 61381.3 1
COLO-678
CHEMBL1075425
 IC50 4.18 4.18 66699.0 1
Receptor-type tyrosine-protein phosphatase eta
CHEMBL3692
 IC50 4.18 4.18 65617.0 1
WM-115
CHEMBL1075611
 IC50 4.17 4.17 67212.9 1
ES1
CHEMBL2366146
 IC50 4.15 4.15 70790.6 1
C3A
CHEMBL1075402
 IC50 4.14 4.14 71822.4 1
HT55
CHEMBL1075471
 IC50 4.14 4.14 73037.2 1
SK-MEL-24
CHEMBL2366314
 IC50 4.14 4.14 72385.7 1
IST-SL2
CHEMBL2366101
 IC50 4.12 4.12 76080.4 1
HT-3
CHEMBL1075470
 IC50 4.1 4.1 79363.4 1
SK-PN-DW
CHEMBL2366108
 IC50 4.1 4.1 78616.4 1
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 IC50 4.07 4.07 84473.0 1
KYSE-180
CHEMBL1075485
 IC50 4.06 4.06 87936.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 295.0 nM 6.53 Inhibition of recombinant GST-tagged full length human SHP2 E76K mutant expresse... 35434626
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 320.0 nM 6.5 Inhibition of human SHP2 catalytic domain (205 to 593 residues) expressed in Esc... 32460492
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 318.0 nM 6.5 Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with t... -
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 318.0 nM 6.5 Inhibition of SHP2 using 6,8-difluoro-4-methylumbelliferyl phosphate as substrat... 18702480
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 318.0 nM 6.5 Inhibition of human recombinant GST-tagged SHP2 (205 to 593) expressed in Escher... 25921264
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 318.0 nM 6.5 Inhibition of recombinant GST/PTP-fused human SHP2 (205 to 593 residues) express... 35434626
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 320.0 nM 6.5 Inhibition of SHP2 (unknown origin) 35157464
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 318.0 nM 6.5 Inhibition of human SHP2 (205 to 593 residues) using DiFMUP as substrate by fluo... 32061959
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 318.0 nM 6.5 Inhibition of recombinant GST-fused human SHP2 (205 to 593 residues) using DiFMU... 32738411
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 318.0 nM 6.5 Inhibition of SHP2 (unknown origin) 33773287
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 320.0 nM 6.5 Inhibition of SHP2 (unknown origin) 39303516
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 335.0 nM 6.47 Inhibition of SHP1 (unknown origin) 33773287
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 355.0 nM 6.45 Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with t... -
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 355.0 nM 6.45 Inhibition of recombinant GST-fused human SHP1 (205 to 597 residues) using DiFMU... 32738411
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 360.0 nM 6.44 Inhibition of SHP1 (unknown origin) 39303516
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 360.0 nM 6.44 Inhibition of human SHP1 catalytic domain (205 to 597 residues) expressed in Esc... 32460492
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 1087.0 nM 5.96 Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with t... -
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 1110.0 nM 5.96 Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with t... -
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 1691.0 nM 5.77 Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with t... -
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 1691.0 nM 5.77 Inhibition of recombinant GST-fused human PTP1B (1 to 435 residues) using DiFMUP... 32738411

Literature References

PubMed DOI Target Context # Activities
22884224 10.1016/j.ejmech.2012.07.031 Pro-adrenomedullin 3
35434626 10.1039/d1md00386k Tyrosine-protein phosphatase non-receptor type 11 2
- 10.6019/CHEMBL5724709 HEK-293T 2
- 10.6019/CHEMBL5724709 U2OS 2
- 10.6019/CHEMBL5724709 Fibroblast 2
- 10.6019/CHEMBL1201861 DV-90 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL1201861 Daudi 1
- 10.6019/CHEMBL1201861 DU-145 1
- 10.6019/CHEMBL1201861 DSH1 1
- 10.6019/CHEMBL1201861 EHEB 1
- 10.6019/CHEMBL1201861 EKVX 1
- 10.6019/CHEMBL1201861 EM-2 1
- 10.6019/CHEMBL1201861 ES1 1
- 10.6019/CHEMBL1201861 ES4 1
- 10.6019/CHEMBL1201861 ES5 1
- 10.6019/CHEMBL1201861 DOK 1
- 10.6019/CHEMBL1201861 Detroit 562 1
- 10.6019/CHEMBL1201861 DoTc2-4510 1
- 10.1007/s00044-012-0405-3 Dual specificity protein phosphatase 26 1

Data from ChEMBL 36 via Core Engine