SCHEMBL986177

SCHEMBL986177

O=C(NC1CCN(C(=O)CO)CC1)c1c[nH]c2c(-c3cc(F)ccc3OCC3CC3)ncnc12

nearest known ligand 0.40

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CCNT1 O60563 5/20 0.40
CDK9 P50750 5/20 0.40
MGLL Q99685 5/20 0.38
RBP4 P02753 2/20 0.37
BRD4 O60885 1/20 0.37
KMT2A Q03164 2/20 0.36
TBK1 Q9UHD2 1/20 0.36
MEN1 O00255 1/20 0.36
HTR7 P34969 1/20 0.36
HSD17B10 Q99714 1/20 0.35
PAK1 Q13153 1/20 0.34
ALDH1A1 P00352 1/20 0.34
SCN8A Q9UQD0 1/20 0.34
SCN10A Q9Y5Y9 1/20 0.34

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
SCHEMBL981954 0.93 BTK (0.40) CCNT1CDK9MGLLRBP4BRD4
SCHEMBL985719 0.93 EPHX2 (0.40) CCNT1CDK9MGLLRBP4BRD4
SCHEMBL982969 0.92 BRD4 (0.39) CCNT1CDK9MGLLRBP4BRD4
SCHEMBL981263 0.91 MDM4 (0.37) CCNT1CDK9KMT2ATBK1MEN1
SCHEMBL981821 0.90 TBK1 (0.41) CCNT1CDK9KMT2ATBK1PAK1
SCHEMBL983050 0.89 BRD4 (0.37) CCNT1CDK9BRD4KMT2AALDH1A1
SCHEMBL982027 0.89 BRD4 (0.37) MGLLRBP4BRD4KMT2AMEN1
SCHEMBL982137 0.89 MAP3K5 (0.34) CCNT1CDK9TBK1
SCHEMBL981788 0.88 BRD4 (0.43) RBP4BRD4KMT2AMEN1ALDH1A1
SCHEMBL983530 0.88 BTK (0.40) CCNT1CDK9MGLLRBP4KMT2A

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-20110021479-A1 PYRROLOPYRIMIDINECARBOXAMIDES NYCOMED GMBH (DE) 2011-01-27 US claimed
US-20110021479-A1 PYRROLOPYRIMIDINECARBOXAMIDES NYCOMED GMBH (DE) 2011-01-27 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-20110021479-A1 PYRROLOPYRIMIDINECARBOXAMIDES PDE5A, PDE3A, PDE2A CCNT1 807/4885CDK9 639/4885MGLL 3059/4885

“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.