Sugi Predict

Sugi Predict / Compounds / SCHEMBL84400

SCHEMBL84400

SCHEMBL84400

CNc1ncc(C(C)C)cc1OC

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PGK1 P00558 2/20 0.38
▸ ALDH1A1 P00352 4/20 0.36
▸ CYP1A2 P05177 2/20 0.36
▸ CYP3A4 P08684 2/20 0.36
▸ HSD17B10 Q99714 2/20 0.36
▸ TDP1 Q9NUW8 2/20 0.36
▸ EGFR P00533 3/20 0.36
▸ ERBB2 P04626 2/20 0.36
▸ HDAC4 P56524 1/20 0.35
▸ HDAC8 Q9BY41 1/20 0.35
▸ TSHR P16473 1/20 0.35
▸ P2RX3 P56373 2/20 0.34
▸ P2RX2 Q9UBL9 2/20 0.34
▸ HPGD P15428 2/20 0.33
▸ SMN1; SMN2 Q16637 2/20 0.33
▸ TGFBR1 P36897 1/20 0.33
▸ LRRK2 Q5S007 2/20 0.33
▸ FYN P06241 1/20 0.32
▸ FGFR2 P21802 1/20 0.32
▸ KDM4E B2RXH2 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
SCHEMBL13524646 0.76 PGK1 (0.41) PGK1ALDH1A1CYP1A2CYP3A4HSD17B10
SCHEMBL6124792 0.76 HDAC4 (0.42) ALDH1A1EGFRERBB2HDAC4HDAC8
SCHEMBL799306 0.76 PIK3CA (0.38) ALDH1A1EGFRHDAC4HDAC8TSHR
SCHEMBL8737264 0.76 HDAC4 (0.38) ALDH1A1EGFRERBB2HDAC4HDAC8
SCHEMBL24869552 0.75 KDM4E (0.33) ALDH1A1HPGDSMN1; SMN2KDM4ELMNA
SCHEMBL10085321 0.74 CHRNB2 (0.40) ALDH1A1EGFRERBB2HDAC4HDAC8
SCHEMBL22042410 0.74 MAPT (0.43) PGK1ALDH1A1CYP1A2CYP3A4HSD17B10
SCHEMBL21252983 0.74 GABRA1 (0.38) ALDH1A1CYP1A2CYP3A4HSD17B10TDP1
SCHEMBL14833752 0.74 GAA (0.40) PGK1ALDH1A1CYP1A2CYP3A4HSD17B10
SCHEMBL24760726 0.74 PGK1 (0.40) PGK1ALDH1A1CYP1A2CYP3A4HSD17B10

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8865732-B2 Heterocyclic compounds and uses thereof NOVARTIS AG (CH) 2014-10-21 — — US disclosed
US-20130210818-A1 Novel Heterocyclic Compounds and Uses Thereof NOVARTIS AG (CH) 2013-08-15 — — US disclosed
US-8129394-B2 Heteroaryl-substituted imidazole compounds and uses thereof NOVARTIS AG (CH) 2012-03-06 — — US disclosed
US-8129394-B2 Heteroaryl-substituted imidazole compounds and uses thereof NOVARTIS AG (CH) 2012-03-06 — — US disclosed
US-20100003246-A1 Novel heterocyclic compounds and uses therof NOVARTIS AG (CH) 2010-01-07 — — US disclosed
US-20100003246-A1 Novel heterocyclic compounds and uses therof NOVARTIS AG (CH) 2010-01-07 — — 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-20100003246-A1 Novel heterocyclic compounds and uses therof BRAF, ARAF, KRAS PGK1 510/4885ALDH1A1 3257/4885CYP1A2 4611/4885
US-20130210818-A1 Novel Heterocyclic Compounds and Uses Thereof BRAF, RAF1, HRAS PGK1 590/4885ALDH1A1 2358/4885CYP1A2 3867/4885

“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.