SCHEMBL417591

SCHEMBL417591

CCOC(=O)CCCn1nc(C)c(Br)c1C

nearest known ligand 0.48

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HTT P42858 2/20 0.48
GAA P10253 4/20 0.47
CYP1A2 P05177 3/20 0.47
NPSR1 Q6W5P4 2/20 0.47
CYP3A4 P08684 2/20 0.47
CYP2C19 P33261 2/20 0.47
LMNA P02545 1/20 0.47
APAF1 O14727 1/20 0.46
TNF P01375 3/20 0.43
AGTR1 P30556 1/20 0.43
HSD17B10 Q99714 1/20 0.41
ALDH1A1 P00352 4/20 0.41
ATM Q13315 1/20 0.39

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
SCHEMBL15230436 0.81 APAF1 (0.50) HTTCYP2C19LMNAAPAF1ALDH1A1
SCHEMBL11627996 0.79 TNF (0.43) GAACYP1A2CYP3A4CYP2C19TNF
SCHEMBL31238698 0.77 TNF (0.49) GAACYP1A2CYP3A4CYP2C19TNF
SCHEMBL2943809 0.74 HPGD (0.52) HTTGAACYP1A2NPSR1CYP3A4
SCHEMBL1850785 0.74 APAF1 (0.47) HTTGAACYP1A2NPSR1CYP3A4
SCHEMBL25792566 0.73 TNF (0.44) GAACYP1A2CYP3A4CYP2C19TNF
SCHEMBL419279 0.72 TNF (0.49) GAACYP1A2CYP3A4CYP2C19TNF
SCHEMBL31238832 0.72 TNF (0.45) GAACYP1A2CYP3A4CYP2C19TNF
SCHEMBL25298726 0.72 TNF (0.44) CYP1A2CYP3A4CYP2C19TNFHSD17B10
SCHEMBL11255279 0.72 KDM4E (0.48) NPSR1HSD17B10ALDH1A1ATM

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-20120022054-A1 NOVEL SUBSTITUTED ARYL DERIVATIVES, THEIR PROCESS OF PREPARATION AND THEIR THERAPEUTICAL USES AS ANTI-HIV AGENTS LABORATOIRE BIODIM (FR) 2012-01-26 US disclosed
EP-2376431-A1 NOVEL SUBSTITUTED ARYL DERIVATIVES, THEIR PROCESS OF PREPARATION AND THEIR THERAPEUTICAL USES AS ANTI-HIV AGENTS LABORATOIRE BIODIM (FR) 2011-10-19 EP disclosed
WO-2010066847-A1 NOVEL SUBSTITUTED ARYL DERIVATIVES, THEIR PROCESS OF PREPARATION AND THEIR THERAPEUTICAL USES AS ANTI-HIV AGENTS CELLVIR (FR) 2010-06-17 WO 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-20120022054-A1 NOVEL SUBSTITUTED ARYL DERIVATIVES, THEIR PROCESS OF PREPARATION AND THEIR THERAPEUTICAL USES AS ANTI-HIV AGENTS HAVCR2, MAVS, EIF2AK2 HTT 2001/4885GAA 184/4885CYP1A2 151/4885

“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.