SCHEMBL16744720

SCHEMBL16744720

CCCc1cc([N+](=O)[O-])ccc1Br

nearest known ligand 0.46

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 1/20 0.46
ALDH1A1 P00352 4/20 0.44
TDP1 Q9NUW8 3/20 0.44
POLB P06746 2/20 0.44
CYP3A4 P08684 2/20 0.44
HTT P42858 1/20 0.44
MAPT P10636 1/20 0.43
TSHR P16473 3/20 0.43
PTPRC P08575 1/20 0.42
S100A4 P26447 1/20 0.42
CYP1A2 P05177 1/20 0.41
NPBWR1 P48145 1/20 0.40
CYP19A1 P11511 1/20 0.40
LMNA P02545 1/20 0.39

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
SCHEMBL13043154 0.87 POLB (0.53) ALDH1A1TDP1POLBCYP3A4HTT
SCHEMBL15054397 0.86 KDM4E (0.46) KDM4EALDH1A1TDP1POLBCYP3A4
SCHEMBL14220842 0.84 KDM4E (0.49) KDM4EALDH1A1TDP1POLBCYP3A4
SCHEMBL38658388 0.83 TSHR (0.53) ALDH1A1TDP1POLBCYP3A4HTT
SCHEMBL1819544 0.83 TSHR (0.53) ALDH1A1TDP1POLBCYP3A4HTT
SCHEMBL15835003 0.82 POLB (0.52) KDM4EALDH1A1TDP1POLBCYP3A4
SCHEMBL1817741 0.82 HTT (0.41) ALDH1A1TDP1POLBCYP3A4HTT
SCHEMBL7122749 0.81 TDP1 (0.55) KDM4EALDH1A1TDP1POLBCYP3A4
SCHEMBL27865322 0.81 CYP1A2 (0.50) KDM4EALDH1A1TDP1POLBCYP3A4
SCHEMBL10340437 0.81 ALDH1A1 (0.58) KDM4EALDH1A1TDP1POLBCYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9174974-B2 Macrocyclic factor VIIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2015-11-03 US disclosed
US-20150148313-A1 MACROCYCLIC FACTOR VIIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2015-05-28 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-20150148313-A1 MACROCYCLIC FACTOR VIIA INHIBITORS F7, F12, F5 KDM4E 1811/4885ALDH1A1 2542/4885TDP1 4404/4885

“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.