SCHEMBL6870732

SCHEMBL6870732

Nc1ccc(-c2ccc([N+](=O)[O-])s2)c(N)c1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 3/20 0.47
TSHR P16473 2/20 0.47
ALDH1A1 P00352 8/20 0.43
ALOX15 P16050 3/20 0.43
CYP3A4 P08684 2/20 0.43
CYP2A6 P11509 1/20 0.42
KMT2A Q03164 7/20 0.40
MEN1 O00255 6/20 0.40
MAPT P10636 5/20 0.40
LMNA P02545 2/20 0.40
RAB9A P51151 1/20 0.40
TLR9 Q9NR96 1/20 0.40
PGR P06401 2/20 0.38
AR P10275 1/20 0.38
L3MBTL1 Q9Y468 2/20 0.38
RECQL P46063 1/20 0.38
MAPK1 P28482 1/20 0.38
HSD17B10 Q99714 1/20 0.38
PSMD14 O00487 1/20 0.37
ALOX5 P09917 1/20 0.36

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
Hydrochloric Acid SCHEMBL6865484 0.98 TDP1 (0.46) TDP1TSHRALDH1A1ALOX15CYP3A4
SCHEMBL5704959 0.87 ALOX15 (0.49) TDP1TSHRALDH1A1ALOX15CYP3A4
SCHEMBL6136945 0.81 ALOX15 (0.50) TDP1TSHRALDH1A1ALOX15CYP3A4
Hydrochloric Acid SCHEMBL7198371 0.80 ALOX15 (0.49) TDP1TSHRALDH1A1ALOX15CYP3A4
SCHEMBL6864530 0.73 APP (0.37) TDP1TSHRALDH1A1CYP3A4CYP2A6
SCHEMBL6871805 0.73 ALDH1A1 (0.46) TDP1TSHRALDH1A1ALOX15CYP3A4
SCHEMBL9777499 0.72 CYP2A6 (0.56) TDP1ALDH1A1ALOX15CYP2A6KMT2A
SCHEMBL6067907 0.72 ESR2 (0.43) TSHRALDH1A1ALOX15CYP2A6KMT2A
SCHEMBL31707921 0.72 CYP2A6 (0.49) TDP1ALDH1A1ALOX15CYP3A4CYP2A6
SCHEMBL22834141 0.71 ATM (0.47) TDP1ALDH1A1CYP2A6KMT2AMAPT

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-6811573-B2 HAIR DYES; INTENSE, STABLE BLUE COLOR SHADES IN ADDITION TO NATURAL, PURPLE OR VIOLET ONES WELLA AKTIENGESELLSCHAFT (DE) 2004-11-02 US disclosed
US-20030093867-A1 Dyes for keratin fibres containing 1,3-diamino-4-heteroarylbenzene derivatives and novel 1,3-diamino-4-heteroarylbenzene derivatives HFC PRESTIGE INTERNATIONAL OPERATIONS SWITZERLAND SÀRL (CH) 2003-05-22 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-20030093867-A1 Dyes for keratin fibres containing 1,3-diamino-4-heteroarylbenzene derivatives and novel 1,3-diamino-4-heteroarylbenzene derivatives KRT18, DSP, TUBB4B TDP1 1504/4885TSHR 4728/4885ALDH1A1 150/4885

“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.