SCHEMBL16311230

SCHEMBL16311230

[N-]=[N+]=NCCC(=O)Nc1ccc(C(=O)O)cc1

nearest known ligand 0.51

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ CYP1A2 P05177 1/20 0.50
▸ CYP2C9 P11712 1/20 0.50
▸ POLB P06746 2/20 0.48
▸ CA12 O43570 2/20 0.46
▸ CA2 P00918 2/20 0.46
▸ CA9 Q16790 2/20 0.46
▸ CA1 P00915 1/20 0.46
▸ STAT3 P40763 1/20 0.44
▸ GAA P10253 1/20 0.43
▸ ALDH1A1 P00352 3/20 0.42
▸ CYP1A1 P04798 1/20 0.42
▸ MAPT P10636 1/20 0.42

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
SCHEMBL14918287 0.84 CYP1A1 (0.57) CYP1A2CYP2C9POLBCA12CA2
SCHEMBL14918751 0.79 POLB (0.39) CYP1A2POLBCYP1A1MAPT
SCHEMBL7824720 0.76 CYP1A1 (0.70) CYP1A2CYP2C9POLBCA12CA2
SCHEMBL11031322 0.76 CYP1A2 (0.67) CYP1A2CYP2C9ALDH1A1
SCHEMBL18897622 0.75 HDAC4 (0.59) CYP1A2
SCHEMBL4683731 0.75 CYP1A2 (0.56) CYP1A2CYP2C9POLBCA12CA2
SCHEMBL265614 0.75 TP53 (0.70) CYP1A2CYP2C9POLBCA12CA2
SCHEMBL11520695 0.75 CA2 (0.58) CYP1A2CYP2C9POLBCA12CA2
SCHEMBL28010779 0.75 POLB (0.57) CYP1A2CYP2C9POLBCA12CA2
SCHEMBL5192063 0.75 POLB (0.57) CYP1A2CYP2C9POLBCA12CA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9108943-B2 Photoreactive benzamide probes for histone deacetylase 2 THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 2015-08-18 — — US disclosed
US-9108943-B2 Photoreactive benzamide probes for histone deacetylase 2 THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 2015-08-18 — — US disclosed
US-20140371469-A1 PHOTOREACTIVE BENZAMIDE PROBES FOR HISTONE DEACETYLASE 2 NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2014-12-18 — — US disclosed
US-20140371469-A1 PHOTOREACTIVE BENZAMIDE PROBES FOR HISTONE DEACETYLASE 2 NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2014-12-18 — — US 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-20140371469-A1 PHOTOREACTIVE BENZAMIDE PROBES FOR HISTONE DEACETYLASE 2 HDAC1, BRDT, HDAC2 CYP1A2 2445/4885CYP2C9 3867/4885POLB 977/4885

“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.

Send feedback