SCHEMBL9105540

SCHEMBL9105540

Nc1cc([N+](=O)[O-])c(F)cc1C1CC1C(F)(F)F

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.38
TDP1 Q9NUW8 6/20 0.36
ATM Q13315 1/20 0.36
HIF1A Q16665 2/20 0.35
ESPL1 Q14674 1/20 0.33
VCAM1 P19320 1/20 0.33
MAPT P10636 6/20 0.33
MEN1 O00255 3/20 0.33
KMT2A Q03164 3/20 0.33
TSHR P16473 3/20 0.33
POLB P06746 2/20 0.33
CYP3A4 P08684 2/20 0.33
ALOX15 P16050 2/20 0.33
MCL1 Q07820 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
RAB9A P51151 1/20 0.32
HPGD P15428 1/20 0.31
TXNRD1 Q16881 1/20 0.31
TXNRD3 Q86VQ6 1/20 0.31
TXNRD2 Q9NNW7 1/20 0.31

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
SCHEMBL9886431 1.00 ALDH1A1 (0.38) ALDH1A1TDP1ATMHIF1AESPL1
SCHEMBL9105543 1.00 ALDH1A1 (0.38) ALDH1A1TDP1ATMHIF1AESPL1
SCHEMBL428251 0.77 TDP1 (0.41) ALDH1A1TDP1ATMHIF1AESPL1
SCHEMBL10199255 0.73 LMNA (0.42) ALDH1A1TDP1MAPTL3MBTL1LMNA
SCHEMBL3990674 0.72 TDP1 (0.52) ALDH1A1TDP1ATMHIF1AESPL1
SCHEMBL29595940 0.72 TDP1 (0.52) ALDH1A1TDP1ATMHIF1AESPL1
SCHEMBL19256724 0.71 ALDH1A1 (0.32) ALDH1A1MAPTSMN1; SMN2
SCHEMBL9886504 0.71 ALDH1A1 (0.32) ALDH1A1MAPTSMN1; SMN2
SCHEMBL500039 0.70 TDP1 (0.50) ALDH1A1TDP1ATMHIF1AESPL1
SCHEMBL14247146 0.70 MAPT (0.50) ALDH1A1TDP1ATMHIF1AESPL1

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-9108990-B2 Cyclopropyl MIDA boronate RIGEL PHARMACEUTICALS, INC. (US) 2015-08-18 US disclosed
US-20140296557-A1 Cyclopropyl MIDA Boronate MIDCAP FINANCIAL TRUST 2014-10-02 US disclosed
US-8722916-B2 Cyclopropyl MIDA boronate RIGEL PHARMACEUTICALS, INC. (US) 2014-05-13 US disclosed
US-20120142915-A1 CYCLOPROPYL MIDA BORONATE MIDCAP FINANCIAL TRUST 2012-06-07 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 (2 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-20140296557-A1 Cyclopropyl MIDA Boronate MB, MMAB, MDK ALDH1A1 1688/4885TDP1 2677/4885ATM 1802/4885
US-20120142915-A1 CYCLOPROPYL MIDA BORONATE MB, MMAB, MDK ALDH1A1 1688/4885TDP1 2677/4885ATM 1802/4885

“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.