SCHEMBL3834152

SCHEMBL3834152

N#CC(C(N)=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 4/20 0.45
CYP3A4 P08684 2/20 0.45
CYP1A2 P05177 1/20 0.45
CYP2D6 P10635 1/20 0.45
CYP2C9 P11712 1/20 0.45
CYP2C19 P33261 1/20 0.45
ALDH1A1 P00352 5/20 0.44
HPD P32754 3/20 0.42
MEN1 O00255 2/20 0.42
KMT2A Q03164 2/20 0.42
PKM P14618 1/20 0.42
MAPK1 P28482 2/20 0.42
GAA P10253 2/20 0.42
RXFP1 Q9HBX9 1/20 0.42
LMNA P02545 1/20 0.41
KCNMA1 Q12791 1/20 0.40
HPGD P15428 1/20 0.40
ALOX15 P16050 1/20 0.40
TSHR P16473 1/20 0.40
HIF1A Q16665 1/20 0.40

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
SCHEMBL19742873 0.90 FLT1 (0.40) MAPTCYP3A4CYP1A2CYP2D6CYP2C9
SCHEMBL21219021 0.88 ALDH1A1 (0.53) MAPTCYP3A4CYP1A2CYP2C19ALDH1A1
SCHEMBL19371262 0.84 ALDH1A1 (0.46) MAPTCYP3A4CYP1A2CYP2C19ALDH1A1
SCHEMBL3831033 0.83 TDP1 (0.41) MAPTMAPK1LMNAKCNMA1TDP1
SCHEMBL7056432 0.82 MEN1 (0.41) MAPTCYP3A4CYP1A2CYP2D6CYP2C9
SCHEMBL8893024 0.82 HPD (0.46) MAPTCYP3A4CYP1A2CYP2C19ALDH1A1
SCHEMBL19371255 0.82 MAPT (0.45) MAPTCYP3A4CYP2C9CYP2C19ALDH1A1
SCHEMBL7059291 0.80 ALDH1A1 (0.53) MAPTCYP3A4CYP1A2CYP2C9CYP2C19
SCHEMBL3836060 0.80 TSHR (0.46) MAPTCYP3A4ALDH1A1MEN1KMT2A
SCHEMBL3207172 0.80 S100A4 (0.37) MAPTCYP1A2ALDH1A1MEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3222606-B1 CARBOXYLIC ACID PREPARATION METHOD ZHEJIANG ZHUJI UNITED CHEMICALS CO LTD (CN) 2019-08-07 EP claimed
US-10167246-B2 Preparative method for carboxylic acids ZHEJIANG ZHUJI UNITED CHEMICALS CO., LTD (CN) 2019-01-01 US claimed
US-20170369412-A1 Preparative method for carboxylic acids ZHEJIANG ZHUJI UNITED CHEMICALS CO., LTD 2017-12-28 US claimed
EP-3222606-A1 CARBOXYLIC ACID PREPARATION METHOD Zhejiang Zhuji United Chemicals Co., Ltd (CN) 2017-09-27 EP claimed
EP-3222606-B1 CARBOXYLIC ACID PREPARATION METHOD ZHEJIANG ZHUJI UNITED CHEMICALS CO LTD (CN) 2019-08-07 EP disclosed
US-10167246-B2 Preparative method for carboxylic acids ZHEJIANG ZHUJI UNITED CHEMICALS CO., LTD (CN) 2019-01-01 US disclosed
US-20170369412-A1 Preparative method for carboxylic acids ZHEJIANG ZHUJI UNITED CHEMICALS CO., LTD 2017-12-28 US disclosed
EP-3222606-A1 CARBOXYLIC ACID PREPARATION METHOD Zhejiang Zhuji United Chemicals Co., Ltd (CN) 2017-09-27 EP disclosed
EP-2119703-B1 NOVEL INDOLE DERIVATIVE HAVING INHIBITORY ACTIVITY ON I B KINASE SANTEN PHARMACEUTICAL CO LTD (JP) 2012-12-12 EP disclosed
US-8193237-B2 Indole derivative having IκB kinase β inhibitory activity SANTEN PHARMACEUTICAL CO., LTD. (JP) 2012-06-05 US disclosed
US-20100041628-A1 NOVEL INDOLE DERIVATIVE HAVING IKAPPAB KINASE BETA INHIBITORY ACTIVITY SANTEN PHARMACEUTICAL CO., LTD. (JP) 2010-02-18 US disclosed
EP-2119703-A1 NOVEL INDOLE DERIVATIVE HAVING INHIBITORY ACTIVITY ON I B KINASE Santen Pharmaceutical Co., Ltd (JP) 2009-11-18 EP disclosed
EP-2119703-A1 NOVEL INDOLE DERIVATIVE HAVING INHIBITORY ACTIVITY ON I B KINASE Santen Pharmaceutical Co., Ltd (JP) 2009-11-18 EP 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 (3 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-20100041628-A1 NOVEL INDOLE DERIVATIVE HAVING IKAPPAB KINASE BETA INHIBITORY ACTIVITY NFKBIA, IKBKB, IKBKG MAPT 3915/4885CYP3A4 4790/4885CYP1A2 4686/4885
US-20170369412-A1 Preparative method for carboxylic acids CBR3, CBR1, QPCT MAPT 4862/4885CYP3A4 491/4885CYP1A2 581/4885
US-10167246-B2 Preparative method for carboxylic acids CBR3, CBR1, QPCT MAPT 4862/4885CYP3A4 491/4885CYP1A2 581/4885

“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.