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SCHEMBL994646

SCHEMBL994646

C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3NCCC[C@]3(C)[C@H]1CC2

nearest known ligand 0.49

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ CDK5 Q00535 1/20 0.49
▸ CDK5R1 Q15078 1/20 0.49
▸ NR1I3 Q14994 1/20 0.49
▸ GRIN1 Q05586 7/20 0.42
▸ GRIN2B Q13224 7/20 0.42
▸ MBOAT4 Q96T53 3/20 0.38
▸ CYP19A1 P11511 3/20 0.36
▸ AKR1B10 O60218 1/20 0.34

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
SCHEMBL994647 1.00 CDK5 (0.49) CDK5CDK5R1NR1I3GRIN1GRIN2B
SCHEMBL536894 1.00 CDK5 (0.49) CDK5CDK5R1NR1I3GRIN1GRIN2B
SCHEMBL17487194 0.87 CDK5 (0.45) CDK5CDK5R1NR1I3GRIN1GRIN2B
SCHEMBL3869935 0.78 SRD5A1 (0.38) CDK5CDK5R1CYP19A1
SCHEMBL15121547 0.78 SRD5A1 (0.38) CDK5CDK5R1CYP19A1
SCHEMBL3869928 0.78 SRD5A1 (0.38) CDK5CDK5R1CYP19A1
SCHEMBL513488 0.77 CDK5 (0.33) CDK5CDK5R1NR1I3
SCHEMBL9066105 0.74 CYP19A1 (0.61) CYP19A1AKR1B10
SCHEMBL8079491 0.74 SRD5A2 (0.37) CYP19A1
SCHEMBL8079488 0.74 SRD5A2 (0.37) CYP19A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2002047644-A1 COMPOSITION COMPRISING 7-HYDROXY DHEA AND/OR 7-KETO DHEA AND AT LEAST A 5α-REDUCTASE INHIBITOR L'OREAL (FR) 2002-06-20 — — WO claimed
EP-0473226-B1 Trialkysilyl trifluoromethanesulfonate mediated functionalization of 4-aza-5alpha-androstan-3-one steroids MERCK & CO INC (US) 1996-07-31 — — EP claimed
US-7872135-B2 Method for introducing a 1,2-double bond into 3-oxo-4-azasteroid compounds SIEGFRIED LTD. (CH) 2011-01-18 — — US disclosed
US-20060100434-A1 Method for introducing a 1,2-double bond into 3-oxo-4-azasteroid compounds SIEGFRIED LTD. (CH) 2006-05-11 — — US disclosed
WO-2002047644-A1 COMPOSITION COMPRISING 7-HYDROXY DHEA AND/OR 7-KETO DHEA AND AT LEAST A 5α-REDUCTASE INHIBITOR L'OREAL (FR) 2002-06-20 — — WO disclosed
WO-1993023039-A1 SUBSTITUTED 4-AZA-5A-ANDROSTAN-ONES AS 5A-REDUCTASE INHIBITORS MERCK & CO., INC. (US) 1993-11-25 — — WO disclosed
EP-0004949-B1 4-AZA-17-SUBSTITUTED-5-ALPHA-ANDROSTAN-3-ONE, THEIR A AND D HOMO ANALOGS, PROCESS FOR THEIR PREPARATION AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM MERCK & CO. INC. (US) 1983-09-21 — — EP disclosed
EP-0004949-A1 4-Aza-17-substituted-5-alpha-androstan-3-one, their A and D homo analogs, process for their preparation and pharmaceutical compositions containing them MERCK & CO. INC. (US) 1979-10-31 — — EP 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-20060100434-A1 Method for introducing a 1,2-double bond into 3-oxo-4-azasteroid compounds NR3C2, NR5A1, CYP11B1 CDK5 3005/4885CDK5R1 749/4885NR1I3 64/4885

“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.