SCHEMBL454612

SCHEMBL454612

O=C1Nc2ccc(S(=O)(=O)O)cc2C1=O.[NaH]

nearest known ligand 0.67

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CA12 O43570 1/20 0.67
CA1 P00915 1/20 0.67
CA2 P00918 1/20 0.67
CA9 Q16790 1/20 0.67
CASP3 P42574 6/20 0.62
CASP1 P29466 1/20 0.62
CASP7 P55210 1/20 0.62
CASP9 P55211 1/20 0.62
TGM2 P21980 5/20 0.53
CES1 P23141 3/20 0.53
CAPN9 O14815 1/20 0.51
MAOA P21397 1/20 0.49
MAOB P27338 1/20 0.49
ALDH1A1 P00352 1/20 0.49

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
Water SCHEMBL7085293 0.98 CA12 (0.65) CA12CA1CA2CA9CASP3
SCHEMBL458636 0.98 CA12 (0.69) CA12CA1CA2CA9CASP3
Hydrochloric Acid SCHEMBL5184450 0.96 CA12 (0.67) CA12CA1CA2CA9CASP3
SCHEMBL5858448 0.96 CA12 (0.67) CA12CA1CA2CA9CASP3
Indigotindisulfonate SCHEMBL3652418 0.86 CA12 (0.49) CA12CA1CA2CA9CASP3
Indigotindisulfonate SCHEMBL3680504 0.86 CA12 (0.49) CA12CA1CA2CA9CASP3
Indigotindisulfonate SCHEMBL186296 0.86 CA12 (0.49) CA12CA1CA2CA9CASP3
Indigotindisulfonate SCHEMBL3960977 0.84 CA12 (0.47) CA12CA1CA2CA9CASP3
Indigotindisulfonate SCHEMBL5455215 0.84 CA12 (0.50) CA12CA1CA2CA9CASP3
Indigotindisulfonate SCHEMBL2732840 0.84 CA12 (0.50) CA12CA1CA2CA9CASP3

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 28 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8987474-B2 Inhibition of Shp2/PTPN11 protein tyrosine phosphatase by NSC-87877, NSC-117199 and their analogs UNIVERSITY OF SOUTH FLORIDA (US) 2015-03-24 US disclosed
US-8674006-B2 Black pigment dispersion BASF SE Ludwigshafen (DE) 2014-03-18 US disclosed
US-8623906-B2 Carboxy isatin hydrazones and their esters as Shp2 inhibitors H. LEE MOFFITT CANCER CENTER AND RESEARCH INSTITUTE, INC. (US) 2014-01-07 US disclosed
EP-2387599-B1 BLACK PIGMENT DISPERSION BASF SE (DE) 2013-03-20 EP disclosed
EP-2240175-B1 COMPOUNDS WITH MDR1-INVERSE ACTIVITY US GOV HEALTH & HUMAN SERV (US) 2013-01-02 EP disclosed
US-20120172498-A1 BLACK PIGMENT DISPERSION BASF SE (DE) 2012-07-05 US disclosed
WO-2012033601-A1 THIOSEMICARBAZONES WITH MDR1 - INVERSE ACTIVITY THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH & HUMAN SERVICES (US) 2012-03-15 WO disclosed
US-20120034186-A1 INDOLINE SCAFFOLD SHP-2 INHIBITORS AND METHOD OF TREATING CANCER UNIVERSITY OF SOUTH FLORIDA (US) 2012-02-09 US disclosed
US-20110294385-A1 ORGANIC BLACK PIGMENTS AND THEIR PREPARATION BASF SE (DE) 2011-12-01 US disclosed
EP-2387599-A1 BLACK PIGMENT DISPERSION BASF SE (DE) 2011-11-23 EP disclosed
EP-1335901-B1 PHARMACEUTICALLY ACTIVE SULFANILIDE DERIVATIVES MERCK SERONO SA (CH) 2010-04-14 EP disclosed
WO-2009102433-A2 COMPOUNDS WITH MDR1-INVERSE ACTIVITY THE GOVERNMENT OF THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY OF THE DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2009-08-20 WO disclosed
US-20080176309-A1 8-hydroxy-7-(6-sulfonaphthalen-2-yl)diazenyl-quinoline-5-sulfonic acid (NSC-87877); Src homology-2 domains; Noonan syndrome, cancer UNIVERSITY OF SOUTH FLORIDA (US) 2008-07-24 US disclosed
US-7312358-B2 Pharmaceutically active sulfanilide derivatives LABORATOIRES SERONO SA (CH) 2007-12-25 US disclosed
WO-2007117699-A2 INHIBITION OF SHP2/PTPN11 PROTEIN TYROSINE PHOSPHATASE BY NSC-87877, NSC-117199 AND THEIR ANALOGS UNIVERSITY OF SOUTH FLORIDA (US) 2007-10-18 WO disclosed
US-6902861-B2 Infrared absorbing compounds and their use in photoimageable elements KODAK POLYCHROME GRAPHICS, LLC (US) 2005-06-07 US disclosed
US-20040180285-A1 Infra red absorbing compounds and their use in photoimageable elements LASER PACIFIC MEDIA CORPORATION 2004-09-16 US disclosed
US-20040072816-A1 Pharmaceutically active sulfanilide derivatives MERCK SERONO SA (CH) 2004-04-15 US disclosed
EP-1335901-A1 PHARMACEUTICALLY ACTIVE SULFANILIDE DERIVATIVES Applied Research Systems ARS Holding N.V. (AN) 2003-08-20 EP disclosed
WO-2002032864-A1 PHARMACEUTICALLY ACTIVE SULFANILIDE DERIVATIVES APPLIED RESEARCH SYSTEMS ARS HOLDING N.V. (AN) 2002-04-25 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (5 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20080176309-A1 8-hydroxy-7-(6-sulfonaphthalen-2-yl)diazenyl-quinoline-5-sulfonic acid (NSC-87877); Src homology-2 domains; Noonan syndrome, cancer PTPN7, PTPN1, PTPN2 CA12 4218/4885CA1 4364/4885CA2 3177/4885
US-20120034186-A1 INDOLINE SCAFFOLD SHP-2 INHIBITORS AND METHOD OF TREATING CANCER PTPN1, PTPN2, PTPN7 CA12 3790/4885CA1 3818/4885CA2 2138/4885
US-20120172498-A1 BLACK PIGMENT DISPERSION NDUFB1, NDUFA1, NDUFB11 CA12 4659/4885CA1 4865/4885CA2 4706/4885
US-20040072816-A1 Pharmaceutically active sulfanilide derivatives OXTR, AVPR2, OPRL1 CA12 3730/4885CA1 4063/4885CA2 2394/4885
US-20110294385-A1 ORGANIC BLACK PIGMENTS AND THEIR PREPARATION IK, CRY1, PAH CA12 4531/4885CA1 4471/4885CA2 4299/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.