SCHEMBL190001

SCHEMBL190001

O=C1Nc2cc([N+](=O)[O-])ccc2OC1C1CC1

nearest known ligand 0.46

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 7/20 0.46
ALDH1A1 P00352 6/20 0.46
MEN1 O00255 6/20 0.46
MAPT P10636 4/20 0.46
POLB P06746 1/20 0.46
L3MBTL1 Q9Y468 1/20 0.46
GAA P10253 1/20 0.45
CYP1A2 P05177 1/20 0.41
CYP3A4 P08684 1/20 0.41
ALOX15 P16050 1/20 0.41
HSD17B10 Q99714 1/20 0.41
PGR P06401 1/20 0.39
CHRNB4 P30926 4/20 0.39
CHRNA3 P32297 4/20 0.39
ABCC8 Q09428 1/20 0.39
KCNJ11 Q14654 1/20 0.39
CAPN9 O14815 1/20 0.38
CASP3 P42574 1/20 0.38
P2RY6 Q15077 1/20 0.38

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
SCHEMBL3590372 0.79 PARP1 (0.54) KMT2AALDH1A1MEN1MAPTPOLB
SCHEMBL2100537 0.79 PARP1 (0.54) KMT2AALDH1A1MEN1MAPTPOLB
SCHEMBL2101407 0.79 PARP1 (0.54) KMT2AALDH1A1MEN1MAPTPOLB
SCHEMBL23571553 0.77 BRD4 (0.55) KMT2AALDH1A1MEN1MAPTGAA
SCHEMBL190383 0.77 PARP1 (0.37) KMT2AMEN1MAPTGAA
SCHEMBL4968968 0.76 BRD4 (0.48) KMT2AALDH1A1MEN1MAPTPOLB
SCHEMBL6997454 0.76 KMT2A (0.55) KMT2AALDH1A1MEN1MAPTPOLB
SCHEMBL15322523 0.76 ALDH1A1 (0.53) KMT2AALDH1A1MEN1MAPTPOLB
SCHEMBL9826121 0.74 KMT2A (0.57) KMT2AALDH1A1MEN1MAPTPOLB
SCHEMBL23553904 0.74 ALOX5 (0.54) ALDH1A1MAPTPOLBL3MBTL1GAA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1814878-B1 SPIRO-2, 4-PYRIMIDINEDIAMINE COMPOUNDS AND THEIR USES RIGEL PHARMACEUTICALS INC (US) 2012-01-04 EP disclosed
US-7851480-B2 Spiro 2,4-pyrimidinediamine compounds and their uses RIGEL PHARMACEUTICALS, INC. (US) 2010-12-14 US disclosed
US-7557207-B2 Spiro 2,4-pyrimidinediamine compounds and their uses RIGEL PHARMACEUTICALS, INC. (US) 2009-07-07 US disclosed
US-20090062270-A1 SPIRO 2,4 PYRIMIDINEDIAMINE COMPOUNDS AND THEIR USES RIGEL PHARMACEUTICALS, INC. 2009-03-05 US disclosed
EP-1814878-A1 SPIRO-2, 4-PYRIMIDINEDIAMINE COMPOUNDS AND THEIR USES Rigel Pharmaceuticals, Inc. (US) 2007-08-08 EP disclosed
US-20060167254-A1 Spiro 2,4-pyrimidinediamine compounds and their uses RIGEL PHARMACEUTICALS, INC. (US) 2006-07-27 US disclosed
WO-2006068770-A1 SPIRO-2, 4-PYRIMIDINEDIAMINE COMPOUNDS AND THEIR USES RIGEL PHARMACEUTICALS, INC. (US) 2006-06-29 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-20060167254-A1 Spiro 2,4-pyrimidinediamine compounds and their uses SSB, SPHK2, PKD2 KMT2A 1826/4885ALDH1A1 1308/4885MEN1 1498/4885
US-20090062270-A1 SPIRO 2,4 PYRIMIDINEDIAMINE COMPOUNDS AND THEIR USES SSB, SPHK2, PKD2 KMT2A 1711/4885ALDH1A1 1187/4885MEN1 1548/4885

“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.