SCHEMBL10077508

SCHEMBL10077508

N[C@@H](CCC1CCCCC1)C(=O)Nc1cnc2ccccc2c1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TRPV1 Q8NER1 5/20 0.54
RAB9A P51151 2/20 0.50
HSD17B10 Q99714 2/20 0.50
KDM4E B2RXH2 2/20 0.50
NPC1 O15118 1/20 0.50
TP53 P04637 1/20 0.50
SMN1; SMN2 Q16637 1/20 0.50
ACP1 P24666 1/20 0.48
SCN9A Q15858 1/20 0.48
BDKRB2 P30411 1/20 0.47
HDAC1 Q13547 4/20 0.47
HDAC4 P56524 3/20 0.47
HDAC3 O15379 2/20 0.47
HDAC7 Q8WUI4 2/20 0.47
HDAC2 Q92769 2/20 0.47
HDAC10 Q969S8 2/20 0.47
HDAC11 Q96DB2 2/20 0.47
HDAC8 Q9BY41 2/20 0.47
HDAC6 Q9UBN7 2/20 0.47
HDAC9 Q9UKV0 2/20 0.47

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
SCHEMBL10084083 0.81 HDAC1 (0.45) TRPV1RAB9AHSD17B10KDM4ENPC1
SCHEMBL10084086 0.81 HDAC1 (0.45) TRPV1RAB9AHSD17B10KDM4ENPC1
SCHEMBL14036078 0.80 HDAC1 (0.49) TRPV1RAB9AHSD17B10KDM4ENPC1
SCHEMBL29221826 0.80 ACP1 (0.57) RAB9AHSD17B10KDM4ENPC1SMN1; SMN2
SCHEMBL30858813 0.80 ACP1 (0.57) RAB9AHSD17B10KDM4ENPC1SMN1; SMN2
SCHEMBL29221824 0.80 ACP1 (0.57) RAB9AHSD17B10KDM4ENPC1SMN1; SMN2
SCHEMBL1245421 0.79 RAB9A (0.56) TRPV1RAB9AHSD17B10KDM4ENPC1
SCHEMBL1245420 0.79 RAB9A (0.56) TRPV1RAB9AHSD17B10KDM4ENPC1
SCHEMBL4951758 0.79 RAB9A (0.56) TRPV1RAB9AHSD17B10KDM4ENPC1
SCHEMBL2748084 0.79 ACP1 (0.51) TRPV1RAB9AHSD17B10KDM4ENPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8268865-B2 Quaternary alkyl ammonium bacterial efflux pump inhibitors and therapeutic uses thereof REMPEX PHARMACEUTICALS, INC. (US) 2012-09-18 US disclosed
US-20120165276-A1 QUATERNARY ALKYL AMMONIUM BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF MPEX PHARMACEUTICALS, INC. (US) 2012-06-28 US disclosed
US-20120165276-A1 QUATERNARY ALKYL AMMONIUM BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF MPEX PHARMACEUTICALS, INC. (US) 2012-06-28 US disclosed
WO-2008141012-A2 QUATERNARY ALKYL AMMONIUM BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF MPEX PHARMACEUTICALS, INC. (US) 2008-11-20 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-20120165276-A1 QUATERNARY ALKYL AMMONIUM BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF ABCB11, ABCC1, SLC47A1 TRPV1 1840/4885RAB9A 748/4885HSD17B10 1787/4885

“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.