SCHEMBL4950040

SCHEMBL4950040

N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccncc2c1

nearest known ligand 0.54

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ROCK2 O75116 10/20 0.54
AKT1 P31749 1/20 0.47
ROCK1 Q13464 4/20 0.47
PRMT3 O60678 1/20 0.45
RAB9A P51151 3/20 0.45
ALDH1A1 P00352 2/20 0.45
NPC1 O15118 2/20 0.45
SMN1; SMN2 Q16637 2/20 0.44
KDM4E B2RXH2 1/20 0.44
MEN1 O00255 1/20 0.44
MAPT P10636 1/20 0.44
PKM P14618 1/20 0.44
KMT2A Q03164 1/20 0.44
ACP1 P24666 1/20 0.44
SCN9A Q15858 1/20 0.44
FLT1 P17948 1/20 0.44
KDR P35968 1/20 0.44
LNPEP Q9UIQ6 2/20 0.43
ERAP2 Q6P179 1/20 0.43

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
SCHEMBL4951758 0.89 RAB9A (0.56) ROCK2ROCK1RAB9AALDH1A1NPC1
SCHEMBL1245421 0.89 RAB9A (0.56) ROCK2ROCK1RAB9AALDH1A1NPC1
SCHEMBL1245420 0.89 RAB9A (0.56) ROCK2ROCK1RAB9AALDH1A1NPC1
SCHEMBL1245353 0.86 ROCK2 (0.42) ROCK2AKT1ROCK1PRMT3LNPEP
SCHEMBL4950201 0.85 ROCK2 (0.46) ROCK2ROCK1RAB9AALDH1A1NPC1
SCHEMBL1105174 0.84 ROCK2 (0.61) ROCK2ROCK1PRMT3
SCHEMBL4950170 0.84 ACP1 (0.59) ROCK2ROCK1RAB9AALDH1A1NPC1
Trifluoroacetic Acid SCHEMBL7727095 0.83 SCN9A (0.54) ROCK2ROCK1RAB9AALDH1A1NPC1
SCHEMBL4945851 0.81 TRPV1 (0.54) RAB9AALDH1A1NPC1SMN1; SMN2KDM4E
SCHEMBL4950354 0.81 TRPV1 (0.54) RAB9AALDH1A1NPC1SMN1; SMN2KDM4E

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-20080076741-A1 ENHANCEMENT OF TIGECYCLINE POTENCY USING EFFLUX PUMP INHIBITORS REMPEX PHARMACEUTICALS, INC. 2008-03-27 US disclosed
EP-1758920-A1 BACTERIAL EFFLUX PUMP INHIBITORS AND METHODS OF TREATING BACTERIAL INFECTIONS MPEX PHARMACEUTICALS, INC. (US) 2007-03-07 EP disclosed
US-20060003944-A1 Bacterial efflux pump inhibitors and methods of treating bacterial infections REMPEX PHARMACEUTICALS, INC. 2006-01-05 US disclosed
WO-2005113579-A1 BACTERIAL EFFLUX PUMP INHIBITORS AND METHODS OF TREATING BACTERIAL INFECTIONS MPEX PHARMACEUTICALS, INC. (US) 2005-12-01 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 (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-20080076741-A1 ENHANCEMENT OF TIGECYCLINE POTENCY USING EFFLUX PUMP INHIBITORS ABCB1, ABCB11, SLC47A2 ROCK2 2234/4885AKT1 600/4885ROCK1 2365/4885
US-20060003944-A1 Bacterial efflux pump inhibitors and methods of treating bacterial infections ABCB11, ABCB1, ABCC1 ROCK2 1383/4885AKT1 1332/4885ROCK1 1532/4885

“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.