SCHEMBL5889181

SCHEMBL5889181

Nc1cc(N2C[C@@H]3C[C@H]2CN3C(=O)O)ncn1

nearest known ligand 0.39

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
MAP3K12 Q12852 6/20 0.39
HDAC1 Q13547 4/20 0.36
BTK Q06187 5/20 0.35
CYP2C8 P10632 1/20 0.34
KCNH2 Q12809 1/20 0.34
MAP3K13 O43283 2/20 0.34
SLC6A7 Q99884 1/20 0.33
CCR2 P41597 2/20 0.32
RIPK1 Q13546 1/20 0.32

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
SCHEMBL11963315 0.84 SLC6A7 (0.38) MAP3K12HDAC1BTKCYP2C8KCNH2
SCHEMBL11963491 0.84 HDAC1 (0.35) MAP3K12HDAC1BTKCYP2C8KCNH2
SCHEMBL12818162 0.81 CCR2 (0.46) MAP3K12CCR2
SCHEMBL1704892 0.76 KDM4E (0.40) MAP3K12BTKCYP2C8KCNH2SLC6A7
SCHEMBL11963547 0.75 ELANE (0.40) MAP3K12HDAC1BTKCYP2C8KCNH2
SCHEMBL16872560 0.74 CHRNB2 (0.56) MAP3K12HDAC1
SCHEMBL2723382 0.74 CHRNB2 (0.56) MAP3K12HDAC1
SCHEMBL2226606 0.72 PBRM1 (0.53) HDAC1BTKCYP2C8KCNH2SLC6A7
SCHEMBL4823374 0.72 PBRM1 (0.53) HDAC1BTKCYP2C8KCNH2SLC6A7
SCHEMBL12817788 0.72 CCR2 (0.54) CCR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7115597-B2 Tyrosine kinase inhibitors MERCK & CO., INC. (US) 2006-10-03 US disclosed
US-20040063720-A1 Tyrosine kinase inhibitors MERCK & CO., INC. 2004-04-01 US disclosed
US-20020137755-A1 Tyrosine kinase inhibitors BILODEAU MARK T (US) 2002-09-26 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-20020137755-A1 Tyrosine kinase inhibitors ERBB2, TYRO3, TIE1 MAP3K12 30/4885HDAC1 2005/4885BTK 25/4885
US-20040063720-A1 Tyrosine kinase inhibitors ERBB2, TYRO3, TIE1 MAP3K12 30/4885HDAC1 2005/4885BTK 25/4885

“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.