SCHEMBL2033115

SCHEMBL2033115

COc1c([N+](=O)[O-])ccc(CCl)c1F

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.45
TSHR P16473 3/20 0.45
TDP1 Q9NUW8 4/20 0.38
KMT2A Q03164 2/20 0.36
TXNRD1 Q16881 3/20 0.35
NPC1 O15118 1/20 0.35
RAB9A P51151 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
ATM Q13315 1/20 0.35
MERTK Q12866 1/20 0.35
TUBB4A P04350 1/20 0.35
TUBB P07437 1/20 0.35
TUBA3C P0DPH7 1/20 0.35
TUBA1B P68363 1/20 0.35
TUBA4A P68366 1/20 0.35
TUBB4B P68371 1/20 0.35
TUBB3 Q13509 1/20 0.35
TUBB2A Q13885 1/20 0.35
TUBB8 Q3ZCM7 1/20 0.35
TUBA3E Q6PEY2 1/20 0.35

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
SCHEMBL2031172 0.84 KMT2A (0.39) ALDH1A1TDP1KMT2ATXNRD1NPC1
SCHEMBL19181626 0.81 CYP1A2 (0.49) ALDH1A1KMT2ANPC1RAB9ASMN1; SMN2
SCHEMBL2637498 0.80 KMT2A (0.39) ALDH1A1TDP1KMT2ATXNRD1NPC1
SCHEMBL2637497 0.80 KMT2A (0.39) ALDH1A1TDP1KMT2ATXNRD1NPC1
SCHEMBL19783654 0.79 TDP1 (0.52) ALDH1A1TSHRTDP1KMT2AATM
SCHEMBL1675914 0.79 ALDH1A1 (0.41) ALDH1A1TSHRTDP1KMT2ATXNRD1
SCHEMBL31150399 0.78 TDP1 (0.44) ALDH1A1TSHRTDP1KMT2ATXNRD1
SCHEMBL521184 0.78 TDP1 (0.44) ALDH1A1TSHRTDP1KMT2ATXNRD1
SCHEMBL19181667 0.77 CHEK1 (0.40) ALDH1A1KMT2ANPC1RAB9ASMN1; SMN2
SCHEMBL15722112 0.77 TDP1 (0.42) ALDH1A1TSHRTDP1KMT2ATXNRD1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9096624-B2 Amino pyrimidine anticancer compounds OSI Pharmaceuticals, LLC (US) 2015-08-04 US disclosed
US-20130231306-A1 AMINO PYRIMIDINE ANTICANCER COMPOUNDS OSI Pharmaceuticals, LLC (US) 2013-09-05 US disclosed
US-8399433-B2 Amino pyrimidine anticancer compounds OSI Pharmaceuticals, LLC (US) 2013-03-19 US disclosed
EP-2438056-A2 AMINO PYRIMIDINE ANTICANCER COMPOUNDS OSI Pharmaceuticals, LLC (US) 2012-04-11 EP disclosed
US-20110136764-A1 AMINO PYRIMIDINE ANTICANCER COMPOUNDS OSI PHARMACEUTICALS, INC. (US) 2011-06-09 US disclosed
WO-2010141406-A2 AMINO PYRIMIDINE ANTICANCER COMPOUNDS OSI PHARMACEUTICALS, INC. (US) 2010-12-09 WO 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-20130231306-A1 AMINO PYRIMIDINE ANTICANCER COMPOUNDS DPYD, PTK2, TYMS ALDH1A1 1117/4885TSHR 4171/4885TDP1 472/4885
US-20110136764-A1 AMINO PYRIMIDINE ANTICANCER COMPOUNDS DPYD, PTK2, TYMS ALDH1A1 1117/4885TSHR 4171/4885TDP1 472/4885

“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.