SCHEMBL6899452

SCHEMBL6899452

C=C1C=C(C(C)(C)C)C1=O

nearest known ligand 0.48

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ATM Q13315 3/20 0.48
ALDH1A1 P00352 2/20 0.48
MAPT P10636 2/20 0.48
CES2 O00748 1/20 0.48
PKM P14618 1/20 0.48
HPGD P15428 1/20 0.48
CES1 P23141 1/20 0.48
MPI P34949 1/20 0.48
NPSR1 Q6W5P4 1/20 0.48
MCL1 Q07820 1/20 0.48
SMN1; SMN2 Q16637 1/20 0.35
NPC1 O15118 1/20 0.33
KMT2A Q03164 1/20 0.33
GPR35 Q9HC97 1/20 0.33
POLB P06746 1/20 0.31
GPR55 Q9Y2T6 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
SCHEMBL14642602 0.86 ALDH1A1 (0.63) ATMALDH1A1MAPTCES2PKM
SCHEMBL1252912 0.79 ATM (0.48) ATMALDH1A1MAPTCES2PKM
SCHEMBL7513064 0.74 ALDH1A1 (0.36) ATMALDH1A1MAPTCES2PKM
SCHEMBL853674 0.72 MAPT (0.52) ATMALDH1A1MAPTCES2PKM
SCHEMBL359232 0.72 ATM (0.52) ATMALDH1A1MAPTCES2PKM
SCHEMBL19074432 0.72 ALDH1A1 (0.42) ATMALDH1A1MAPTCES2PKM
Methane SCHEMBL21391655 0.70 ATM (0.50) ATMALDH1A1MAPTCES2PKM
SCHEMBL18876542 0.70 ATM (0.45) ATMALDH1A1MAPTCES2PKM
SCHEMBL16308964 0.68 ATM (0.48) ATMALDH1A1MAPTCES2PKM
SCHEMBL6261895 0.68 ATM (0.48) ATMALDH1A1MAPTCES2PKM

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-20120165313-A1 PYRIMIDINE COMPOUNDS, COMPOSITIONS AND METHODS OF USE GENENTECH, INC. (US) 2012-06-28 US disclosed
US-20110086840-A1 N-7 SUBSTITUTED PURINE AND PYRAZOLOPYRIMINE COMPOUNDS, COMPOSITIONS AND METHODS OF USE GENENTECH, INC. (US) 2011-04-14 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-20120165313-A1 PYRIMIDINE COMPOUNDS, COMPOSITIONS AND METHODS OF USE MTOR, TYMS, DTYMK ATM 376/4885ALDH1A1 4303/4885MAPT 349/4885
US-20110086840-A1 N-7 SUBSTITUTED PURINE AND PYRAZOLOPYRIMINE COMPOUNDS, COMPOSITIONS AND METHODS OF USE P2RX7, P2RY1, PNP ATM 1825/4885ALDH1A1 349/4885MAPT 4237/4885

“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.