SCHEMBL4942591

SCHEMBL4942591

O=C(Oc1ccc(-c2ccccc2N(CCCl)CCCl)cc1[N+](=O)[O-])Oc1ccc(-c2ccccc2N(CCCl)CCCl)cc1[N+](=O)[O-]

nearest known ligand 0.36

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ PDCD1 Q15116 2/20 0.36
▸ CD274 Q9NZQ7 2/20 0.36
▸ LMNA P02545 2/20 0.34
▸ MAPT P10636 1/20 0.34
▸ ABCB1 P08183 2/20 0.34
▸ SMN1; SMN2 Q16637 3/20 0.34
▸ CTSB P07858 1/20 0.34
▸ HCAR3 P49019 1/20 0.33
▸ KDM4E B2RXH2 1/20 0.33
▸ GAA P10253 1/20 0.33
▸ HTT P42858 1/20 0.33
▸ HPSE Q9Y251 1/20 0.33
▸ CTSV O60911 1/20 0.33
▸ CTSL P07711 1/20 0.33
▸ ALDH1A1 P00352 1/20 0.33
▸ POLB P06746 1/20 0.33
▸ PTGDR2 Q9Y5Y4 1/20 0.33

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
SCHEMBL4942600 0.92 PDCD1 (0.38) PDCD1CD274LMNAMAPTABCB1
SCHEMBL4942593 0.92 PDCD1 (0.38) PDCD1CD274LMNAMAPTABCB1
SCHEMBL8061304 0.72 CASP6 (0.41) MAPTABCB1SMN1; SMN2CTSBKDM4E
SCHEMBL11223683 0.71 ALDH1A1 (0.47) LMNAMAPTSMN1; SMN2GAAALDH1A1
SCHEMBL11222808 0.69 ALDH1A1 (0.47) LMNAMAPTABCB1SMN1; SMN2CTSB
SCHEMBL25295556 0.67 ALDH1A1 (0.52) LMNAMAPTABCB1SMN1; SMN2KDM4E
Nornitrogen Mustard SCHEMBL4942596 0.67 ABCB1 (0.50) MAPTABCB1ALDH1A1
SCHEMBL6225496 0.66 CRHBP (0.54) ABCB1SMN1; SMN2HTTPOLB
SCHEMBL29911025 0.66 ALDH1A1 (0.60) LMNAMAPTSMN1; SMN2KDM4EHTT
SCHEMBL57736 0.66 ALDH1A1 (0.60) LMNAMAPTSMN1; SMN2KDM4EHTT

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-8222297-B2 e.g. 1-[3-(acridin-9-ylamino)-5-hydroxymethylphenyl]-3-{4-[bis(2-chloroethyl)amino]phenyl}urea; anticarcinogenic agent; improved chemical stability and efficacy; brain tumor, breast cancer, colon cancer, leukemia, and neuroblastoma ACADEMIA SINICA (TW) 2012-07-17 — — US disclosed
US-20080171765-A1 Aniline or phenol mustards linked to DNA-affinic molecules or water-soluble aromatic rings and their use as cancer therapeutic agents ACADEMIA SINICA (TW) 2008-07-17 — — 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-20080171765-A1 Aniline or phenol mustards linked to DNA-affinic molecules or water-soluble aromatic rings and their use as cancer therapeutic agents WEE1, PCNA, ATIC PDCD1 832/4885CD274 1242/4885LMNA 1399/4885

“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