SCHEMBL5114805

SCHEMBL5114805

O=C1C(=O)N(Cc2ccccc2)c2ccc(I)cc21

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.71
ALDH2 P05091 4/20 0.71
ALDH3A1 P30838 4/20 0.71
CES1 P23141 2/20 0.67
CHRM1 P11229 1/20 0.67
CA12 O43570 1/20 0.64
CA1 P00915 1/20 0.64
CA2 P00918 1/20 0.64
CA9 Q16790 1/20 0.64
CASP3 P42574 4/20 0.63
CASP7 P55210 3/20 0.63
CASP6 P55212 3/20 0.63
CASP1 P29466 1/20 0.63
CASP4 P49662 1/20 0.63
CASP9 P55211 1/20 0.63
CASP8 Q14790 1/20 0.63
CTRC Q99895 1/20 0.61
ACHE P22303 2/20 0.56

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
SCHEMBL16798714 0.83 ALDH3A1 (1.00) ALDH1A1ALDH2ALDH3A1CES1CHRM1
Hydrochloric Acid SCHEMBL9094768 0.82 DRD2 (0.61) ALDH1A1ALDH2ALDH3A1
SCHEMBL4735891 0.82 CHRM5 (0.68) CA12CA1CA2CA9CASP3
SCHEMBL578265 0.82 PARK7 (0.74) ALDH1A1ALDH2ALDH3A1CES1CHRM1
SCHEMBL15215078 0.82 ALDH1A1 (0.71) ALDH1A1ALDH2ALDH3A1CES1CHRM1
SCHEMBL578250 0.82 ACHE (0.74) ALDH1A1ALDH2ALDH3A1CES1CHRM1
SCHEMBL2008621 0.82 ALDH1A1 (0.74) ALDH1A1ALDH2ALDH3A1CES1CHRM1
SCHEMBL5659265 0.82 ALDH1A1 (1.00) ALDH1A1ALDH2ALDH3A1CES1CHRM1
SCHEMBL4786496 0.81 CES1 (0.77) ALDH1A1ALDH2ALDH3A1CES1CHRM1
SCHEMBL18955172 0.81 CTRC (0.54) ALDH1A1ALDH2ALDH3A1CA12CA1

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 9 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9828342-B2 Isatin derivatives, pharmaceutical compositions thereof, and methods of use thereof CITY OF HOPE (US) 2017-11-28 US disclosed
US-9828342-B2 Isatin derivatives, pharmaceutical compositions thereof, and methods of use thereof CITY OF HOPE (US) 2017-11-28 US disclosed
US-9828342-B2 Isatin derivatives, pharmaceutical compositions thereof, and methods of use thereof CITY OF HOPE (US) 2017-11-28 US disclosed
US-20130225637-A1 ISATIN DERIVATIVES, PHARMACEUTICAL COMPOSITIONS THEREOF, AND METHODS OF USE THEREOF THE REGENTS OF THE UNIVERSITY OF CALIFORNIA 2013-08-29 US disclosed
US-20130225637-A1 ISATIN DERIVATIVES, PHARMACEUTICAL COMPOSITIONS THEREOF, AND METHODS OF USE THEREOF THE REGENTS OF THE UNIVERSITY OF CALIFORNIA 2013-08-29 US disclosed
US-20130225637-A1 ISATIN DERIVATIVES, PHARMACEUTICAL COMPOSITIONS THEREOF, AND METHODS OF USE THEREOF THE REGENTS OF THE UNIVERSITY OF CALIFORNIA 2013-08-29 US disclosed
US-20080004274-A1 Novel biaromatic compounds that modulate PPAR type receptors and cosmetic/pharmaceutical compositions comprised thereof GALDERMA RESEARCH & DEVELOPMENT (FR) 2008-01-03 US disclosed
EP-1828124-A1 BIAROMATIC COMPOUNDS THAT MODULATE PPAR TYPE RECEPTORS, PROCESS FOR PREPARING THEM AND USE THEREOF IN COSMETIC OR PHARMACEUTICAL COMPOSITIONS Galderma Research & Development (FR) 2007-09-05 EP disclosed
WO-2006063863-A1 BIAROMATIC COMPOUNDS THAT MODULATE PPAR TYPE RECEPTORS, PROCESS FOR PREPARING THEM AND USE THEREOF IN COSMETIC OR PHARMACEUTICAL COMPOSITIONS GALDERMA RESEARCH & DEVELOPMENT (FR) 2006-06-22 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 (2 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-20130225637-A1 ISATIN DERIVATIVES, PHARMACEUTICAL COMPOSITIONS THEREOF, AND METHODS OF USE THEREOF JAK2, ERBB2, CDC25C ALDH1A1 3829/4885ALDH2 2913/4885ALDH3A1 4290/4885
US-20080004274-A1 Novel biaromatic compounds that modulate PPAR type receptors and cosmetic/pharmaceutical compositions comprised thereof PPARG, PPARD, PPARA ALDH1A1 420/4885ALDH2 227/4885ALDH3A1 841/4885

“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.