SCHEMBL23802102

SCHEMBL23802102

CC(C)(C)c1cc(Br)cc(C(C)(C)C(F)(F)F)c1

nearest known ligand 0.39

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
GABRA1 P14867 1/20 0.39
GABRB2 P47870 1/20 0.39
PDE2A O00408 1/20 0.34
NOTUM Q6P988 1/20 0.33
POLB P06746 1/20 0.32
KDM4E B2RXH2 1/20 0.31
GAA P10253 1/20 0.31
MAPT P10636 1/20 0.31
CYP1A2 P05177 1/20 0.30
CYP2D6 P10635 1/20 0.30
CYP2C9 P11712 1/20 0.30
CYP2C19 P33261 1/20 0.30
HIF1A Q16665 1/20 0.30

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
SCHEMBL15459096 0.89 PDE2A (0.38) PDE2ANOTUMHIF1A
SCHEMBL190968 0.83 GABRA1 (0.52) GABRA1GABRB2NOTUMPOLBKDM4E
SCHEMBL1104681 0.82 NOTUM (0.47) GABRA1GABRB2NOTUMPOLBMAPT
SCHEMBL28241863 0.81 GABRA1 (0.50) GABRA1GABRB2NOTUMPOLBKDM4E
SCHEMBL20379861 0.81 PDE2A (0.33) PDE2ANOTUM
SCHEMBL16261286 0.80 GABRA1 (0.41) GABRA1GABRB2PDE2APOLBKDM4E
SCHEMBL13095523 0.79 GABRA1 (0.41) GABRA1GABRB2NOTUM
SCHEMBL17716413 0.79 GABRA1 (0.41) GABRA1GABRB2NOTUMCYP1A2CYP2D6
SCHEMBL15459372 0.79 PDE2A (0.32) PDE2ANOTUM
SCHEMBL846677 0.78 GABRA1 (0.46) GABRA1GABRB2NOTUMPOLBKDM4E

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-20210284638-A1 ALPHAvBETA1 INTEGRIN ANTAGONISTS SAINT LOUIS UNIVERSITY (US) 2021-09-16 US disclosed
US-20210284638-A1 ALPHAvBETA1 INTEGRIN ANTAGONISTS SAINT LOUIS UNIVERSITY (US) 2021-09-16 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-20210284638-A1 ALPHAvBETA1 INTEGRIN ANTAGONISTS ITGB1, ITGAV, ITGA1 GABRA1 341/4885GABRB2 476/4885PDE2A 782/4885

“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.