SCHEMBL1108434

SCHEMBL1108434

O=[N+]([O-])c1ccc(C(O)CCl)cc1

nearest known ligand 0.68

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.68
NPC1 O15118 2/20 0.57
MEN1 O00255 4/20 0.50
KMT2A Q03164 4/20 0.50
KDM4E B2RXH2 2/20 0.50
TSHR P16473 2/20 0.48
LMNA P02545 1/20 0.48
SMN1; SMN2 Q16637 1/20 0.48
CYP3A4 P08684 1/20 0.48
MARS2 Q96GW9 1/20 0.48
CYP2C19 P33261 1/20 0.48
MAPT P10636 2/20 0.47
IGF1R P08069 1/20 0.46
POLB P06746 1/20 0.46
CA12 O43570 1/20 0.45
CA1 P00915 1/20 0.45
CA2 P00918 1/20 0.45
CA9 Q16790 1/20 0.45
CA14 Q9ULX7 1/20 0.45
NPSR1 Q6W5P4 1/20 0.45

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
SCHEMBL27463551 1.00 ALDH1A1 (0.68) ALDH1A1NPC1MEN1KMT2AKDM4E
SCHEMBL5699061 0.85 ALDH1A1 (0.64) ALDH1A1NPC1MEN1KMT2AKDM4E
SCHEMBL1983480 0.84 ALDH1A1 (0.72) ALDH1A1NPC1MEN1KMT2AKDM4E
SCHEMBL18913904 0.84 ALDH1A1 (0.72) ALDH1A1NPC1MEN1KMT2AKDM4E
SCHEMBL240466 0.84 ALDH1A1 (0.72) ALDH1A1NPC1MEN1KMT2AKDM4E
SCHEMBL2368297 0.84 ALDH1A1 (0.72) ALDH1A1NPC1MEN1KMT2AKDM4E
SCHEMBL27857585 0.82 ALDH1A1 (0.70) ALDH1A1NPC1MEN1KMT2AKDM4E
SCHEMBL28436171 0.82 ALDH1A1 (0.70) ALDH1A1NPC1MEN1KMT2AKDM4E
SCHEMBL1023275 0.82 ALDH1A1 (0.70) ALDH1A1NPC1MEN1KMT2AKDM4E
SCHEMBL4242515 0.81 ALDH1A1 (1.00) ALDH1A1NPC1MEN1KMT2AKDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8153410-B2 Alternate morpheein forms of allosteric proteins as a target for the development of bioactive molecules FOX CHASE CANCER CENTER (US) 2012-04-10 US disclosed
US-20090048324-A1 ALTERNATE MORPHEEIN FORMS OF ALLOSTERIC PROTEINS AS A TARGET FOR THE DEVELOPMENT OF BIOACTIVE MOLECULES FOX CHASE CANCER CENTER (US) 2009-02-19 US disclosed
EP-0792936-B1 Process for the preparation of optically active 2-halo-1-(substituted phenyl) ethanol MITSUBISHI CHEM CORP (JP) 2003-01-29 EP disclosed
US-5841001-A ALLOWING 2-HALO-1-(SUBSTITUTED PHENYL)ETHANOL TO CONTACT ENZYME STEREOSELECTIVELY CATALYZING ESTER INTERCHANGE IN PRESENCE OF CARBOXYLIC ANHYDRIDE MITSUBISHI CHEMICAL CORPORATION (JP) 1998-11-24 US disclosed
EP-0792936-A2 Process for the preparation of optically active 2-halo-1-(substituted phenyl) ethanol Mitsubishi Chemical Corporation (JP) 1997-09-03 EP 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 (1 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-20090048324-A1 ALTERNATE MORPHEEIN FORMS OF ALLOSTERIC PROTEINS AS A TARGET FOR THE DEVELOPMENT OF BIOACTIVE MOLECULES BMP2, BMP1, MYOF ALDH1A1 4738/4885NPC1 4809/4885MEN1 1437/4885

“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.