SCHEMBL4045643

SCHEMBL4045643

NCc1cc(Cl)ccc1OCc1ccccc1Br

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CCR5 P51681 1/20 0.56
MEN1 O00255 1/20 0.45
PKM P14618 1/20 0.45
KMT2A Q03164 1/20 0.45
MAPT P10636 3/20 0.45
SMN1; SMN2 Q16637 3/20 0.45
ALDH1A1 P00352 2/20 0.45
NPC1 O15118 2/20 0.45
RAB9A P51151 2/20 0.45
HTT P42858 1/20 0.45
IDO1 P14902 2/20 0.45
LMNA P02545 1/20 0.44
NPSR1 Q6W5P4 1/20 0.44
MRGPRX4 Q96LA9 2/20 0.44
FNTA P49354 1/20 0.43
FNTB P49356 1/20 0.43
PTGER1 P34995 3/20 0.42
FFAR4 Q5NUL3 1/20 0.41
STAT3 P40763 1/20 0.41
HPGD P15428 1/20 0.41

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
SCHEMBL29486044 0.84 CYP1A2 (0.47) CCR5MEN1PKMKMT2AMAPT
SCHEMBL22748806 0.84 CYP1A2 (0.47) CCR5MEN1PKMKMT2AMAPT
Hydrochloric Acid SCHEMBL6212089 0.84 MAPT (0.56) CCR5MEN1PKMKMT2AMAPT
SCHEMBL14084322 0.82 ALDH1A1 (0.57) CCR5MAPTSMN1; SMN2ALDH1A1NPC1
Hydrochloric Acid SCHEMBL6213801 0.81 MEN1 (0.50) CCR5MEN1PKMKMT2AMAPT
SCHEMBL1196687 0.80 CCR5 (0.64) CCR5KMT2AMRGPRX4PTGER1STAT3
Hydrochloric Acid SCHEMBL6210605 0.80 ABCB1 (0.50) CCR5MEN1PKMKMT2ASMN1; SMN2
Hydrochloric Acid SCHEMBL6212169 0.79 MEN1 (0.59) CCR5MEN1PKMKMT2AMAPT
Hydrochloric Acid SCHEMBL6214742 0.79 CCR5 (0.62) CCR5KMT2AMRGPRX4PTGER1STAT3
SCHEMBL4044633 0.77 MRGPRX4 (0.44) MAPTSMN1; SMN2ALDH1A1NPC1RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1720613-A4 FUSED TRICYCLIC COMPOUNDS AS INHIBITORS OF 17BETA-HYDROXYSTEROID DEHYDROGERNASE 3 BRISTOL MYERS SQUIBB CO (US) 2009-05-06 EP disclosed
US-7417040-B2 Fused tricyclic compounds as inhibitors of 17β-hydroxysteroid dehydrogenase 3 BRISTOL-MYERS SQUIBB COMPANY (US) 2008-08-26 US disclosed
US-7417040-B2 Fused tricyclic compounds as inhibitors of 17β-hydroxysteroid dehydrogenase 3 BRISTOL-MYERS SQUIBB COMPANY (US) 2008-08-26 US disclosed
US-7417040-B2 Fused tricyclic compounds as inhibitors of 17β-hydroxysteroid dehydrogenase 3 BRISTOL-MYERS SQUIBB COMPANY (US) 2008-08-26 US disclosed
EP-1720613-A2 FUSED TRICYCLIC COMPOUNDS AS INHIBITORS OF 17BETA-HYDROXYSTEROID DEHYDROGERNASE 3 Bristol-Myers Squibb Company (US) 2006-11-15 EP disclosed
US-20050250753-A1 Fused tricyclic compounds as inhibitors of 17beta-hydroxysteroid dehydrogenase 3 BRISTOL-MYERS SQUIBB COMPANY 2005-11-10 US disclosed
WO-2005084296-A2 FUSED TRICYCLIC COMPOUNDS AS INHIBITORS OF 17BETA-HYDROXYSTEROID DEHYDROGERNASE 3 BRISTOL-MYERS SQUIBB COMPANY (US) 2005-09-15 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-20050250753-A1 Fused tricyclic compounds as inhibitors of 17beta-hydroxysteroid dehydrogenase 3 HSD17B3, HSD17B11, HSD17B1 CCR5 3617/4885MEN1 1484/4885PKM 2196/4885

“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.