SCHEMBL12136758

SCHEMBL12136758

COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3)c2)cc1[N+](=O)[O-]

nearest known ligand 0.75

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.74
CYP3A4 P08684 1/20 0.74
TSHR P16473 1/20 0.74
TDP1 Q9NUW8 1/20 0.74
MEN1 O00255 6/20 0.69
KMT2A Q03164 6/20 0.69
POLB P06746 4/20 0.65
MAPT P10636 5/20 0.64
LMNA P02545 1/20 0.62
RAB9A P51151 2/20 0.61
GAA P10253 1/20 0.58
NPC1 O15118 1/20 0.58
SMN1; SMN2 Q16637 1/20 0.58

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
SCHEMBL28841606 0.92 ALDH1A1 (0.73) ALDH1A1CYP3A4TSHRTDP1MEN1
SCHEMBL23412417 0.92 ALDH1A1 (0.76) ALDH1A1CYP3A4TSHRTDP1MEN1
SCHEMBL19034437 0.86 ALDH1A1 (1.00) ALDH1A1CYP3A4TSHRTDP1MEN1
SCHEMBL7150270 0.85 ALDH1A1 (0.76) ALDH1A1CYP3A4TSHRTDP1MEN1
SCHEMBL11244847 0.85 ALDH1A1 (0.76) ALDH1A1CYP3A4TSHRTDP1MEN1
SCHEMBL17512401 0.84 ALDH1A1 (0.70) ALDH1A1CYP3A4TSHRTDP1MEN1
SCHEMBL6813418 0.81 MEN1 (0.73) ALDH1A1CYP3A4TSHRTDP1MEN1
SCHEMBL6813402 0.81 ALDH1A1 (0.77) ALDH1A1CYP3A4TSHRTDP1MEN1
SCHEMBL28741147 0.80 ALDH1A1 (0.67) ALDH1A1CYP3A4TSHRTDP1MEN1
SCHEMBL29639193 0.80 ALDH1A1 (0.67) ALDH1A1CYP3A4TSHRTDP1MEN1

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-8067608-B2 Hedgehog pathway antagonists THE JOHNS HOPKINS UNIVERSITY (US) 2011-11-29 US disclosed
US-8067608-B2 Hedgehog pathway antagonists THE JOHNS HOPKINS UNIVERSITY (US) 2011-11-29 US disclosed
US-20070232661-A1 Hedgehog Pathway Antagonists NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2007-10-04 US disclosed
US-20070232661-A1 Hedgehog Pathway Antagonists NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2007-10-04 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-20070232661-A1 Hedgehog Pathway Antagonists GLI1, SHH, SMO ALDH1A1 1802/4885CYP3A4 4865/4885TSHR 1300/4885

“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.