SCHEMBL983586

SCHEMBL983586

O=C(CO)N[C@H]1CC[C@H](NC(=O)c2c[nH]c3c(-c4ccccc4OCC4CC4)ncnc23)CC1

nearest known ligand 0.35

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
BTK Q06187 6/20 0.35
NPC1 O15118 1/20 0.35
RAB9A P51151 1/20 0.35
MRGPRX1 Q96LB2 1/20 0.34
KMT2A Q03164 3/20 0.34
MEN1 O00255 2/20 0.34
HPGD P15428 1/20 0.34
TAS1R3 Q7RTX0 1/20 0.34
TAS1R1 Q7RTX1 1/20 0.34
TAS1R2 Q8TE23 1/20 0.34
ALDH1A1 P00352 1/20 0.34
ROCK2 O75116 1/20 0.33
MELK Q14680 1/20 0.33
SGMS2 Q8NHU3 1/20 0.33
GRIN1 Q05586 1/20 0.33
GRIN2B Q13224 1/20 0.33
HTR7 P34969 1/20 0.33

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
SCHEMBL983145 0.91 BTK (0.44) BTKNPC1RAB9AKMT2AMEN1
SCHEMBL985885 0.91 GRIN1 (0.36) NPC1RAB9AKMT2AHPGDALDH1A1
SCHEMBL984894 0.91 GRIN1 (0.36) NPC1RAB9AKMT2AHPGDALDH1A1
SCHEMBL984599 0.90 BTK (0.39) BTKMRGPRX1
SCHEMBL982008 0.90 BTK (0.40) BTKMRGPRX1KMT2ATAS1R3TAS1R1
SCHEMBL983050 0.90 BRD4 (0.37) NPC1RAB9AKMT2AHPGDALDH1A1
SCHEMBL983264 0.90 BTK (0.40) BTKMRGPRX1KMT2AMEN1TAS1R3
SCHEMBL983559 0.90 PTK2 (0.39) MRGPRX1KMT2AMEN1ALDH1A1ROCK2
SCHEMBL984583 0.88 LMNA (0.38) BTKNPC1RAB9AHPGDTAS1R3
SCHEMBL987097 0.87 CNR1 (0.38) BTKKMT2ATAS1R3TAS1R1TAS1R2

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 BTK 1977/4885NPC1 4489/4885RAB9A 3201/4885

“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.