Sugi Predict

Sugi Predict / Compounds / SCHEMBL84099

SCHEMBL84099

SCHEMBL84099

CC(C)c1ccnc(NCC(F)(F)F)n1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CDK4 P11802 1/20 0.43
▸ CDK2 P24941 1/20 0.43
▸ CYP3A4 P08684 1/20 0.38
▸ CYP2D6 P10635 1/20 0.38
▸ TSHR P16473 1/20 0.38
▸ CRHBP P24387 1/20 0.38
▸ CYP2C19 P33261 1/20 0.38
▸ CRHR2 Q13324 1/20 0.38
▸ P2RX3 P56373 1/20 0.37
▸ P2RX2 Q9UBL9 1/20 0.37
▸ HRH4 Q9H3N8 7/20 0.37
▸ HRH3 Q9Y5N1 3/20 0.37
▸ IDH1 O75874 2/20 0.35
▸ ACACB O00763 1/20 0.35
▸ HTR3A P46098 1/20 0.34
▸ SYK P43405 1/20 0.34
▸ FGFR3 P22607 1/20 0.34
▸ KDR P35968 1/20 0.34
▸ IDH2 P48735 1/20 0.34
▸ IGF1R P08069 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
SCHEMBL14004971 0.85 HRH4 (0.50) HRH4HRH3
SCHEMBL84026 0.80 ACACB (0.40) CDK4CYP2C19HRH4ACACBHTR3A
SCHEMBL91472 0.78 CDK4 (0.46) CDK4CDK2HRH4HRH3IDH2
SCHEMBL84439 0.78 HRH4 (0.54) HRH4IDH1ACACB
SCHEMBL84031 0.78 CDK1 (0.47) —
SCHEMBL84398 0.77 ACACB (0.42) HRH4ACACBHTR3A
SCHEMBL12986127 0.75 CXCR4 (0.50) CDK2P2RX3P2RX2HRH4HRH3
SCHEMBL84065 0.75 MAPK9 (0.48) CDK2HRH4
SCHEMBL84443 0.75 HRH4 (0.44) CDK2HRH4
SCHEMBL13384588 0.74 HRH4 (0.52) HRH4

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 8 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-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-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 CDK4 12/4885CDK2 20/4885CYP3A4 4401/4885
US-20130210818-A1 Novel Heterocyclic Compounds and Uses Thereof BRAF, RAF1, HRAS CDK4 20/4885CDK2 34/4885CYP3A4 3917/4885

“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.