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SCHEMBL415389

SCHEMBL415389

CB(O)N1CCC(Cc2ccccc2)(C(=O)c2ccc3c(c2)C(Br)(Br)C(=O)N3)C1

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ SLC6A2 P23975 6/20 0.37
▸ SLC6A4 P31645 6/20 0.37
▸ SLC6A3 Q01959 6/20 0.37
▸ KDM4E B2RXH2 1/20 0.33
▸ ALDH1A1 P00352 1/20 0.33
▸ LMNA P02545 1/20 0.33
▸ EPHX2 P34913 1/20 0.33
▸ HTR1A P08908 2/20 0.33
▸ HTR2A P28223 2/20 0.33
▸ HTR7 P34969 2/20 0.33
▸ HTR6 P50406 2/20 0.33
▸ OTUD7B Q6GQQ9 1/20 0.33
▸ PIK3CD O00329 2/20 0.33
▸ CYP2D6 P10635 1/20 0.33
▸ IP6K1 Q92551 3/20 0.32
▸ IP6K3 Q96PC2 1/20 0.32
▸ IP6K2 Q9UHH9 1/20 0.32
▸ HSD11B1 P28845 1/20 0.32
▸ PGR P06401 1/20 0.32
▸ SMN1; SMN2 Q16637 1/20 0.31

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
SCHEMBL17707503 0.85 IP6K1 (0.40) SLC6A2SLC6A4SLC6A3EPHX2HTR1A
SCHEMBL415362 0.82 SLC6A2 (0.37) SLC6A2SLC6A4SLC6A3KDM4EALDH1A1
SCHEMBL415385 0.81 GRIN2B (0.47) SLC6A2SLC6A4SLC6A3EPHX2HTR1A
SCHEMBL444126 0.81 USP30 (0.39) IP6K1IP6K3IP6K2
SCHEMBL413871 0.79 SLC6A2 (0.40) SLC6A2SLC6A4SLC6A3ALDH1A1LMNA
SCHEMBL413199 0.77 SLC6A2 (0.65) SLC6A2SLC6A4SLC6A3LMNAEPHX2
SCHEMBL415341 0.77 SLC6A2 (0.65) SLC6A2SLC6A4SLC6A3LMNAEPHX2
SCHEMBL413227 0.77 SLC6A2 (0.65) SLC6A2SLC6A4SLC6A3LMNAEPHX2
SCHEMBL415547 0.76 SLC6A2 (0.42) SLC6A2SLC6A4SLC6A3CYP2D6
SCHEMBL414303 0.73 SLC6A2 (0.41) SLC6A2SLC6A4SLC6A3KDM4EALDH1A1

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-20120065225-A1 HETEROARYL PYRROLIDINYL AND PIPERIDINYL KETONE DERIVATIVES AND USES THEREOF IYER PRAVIN (US) 2012-03-15 — — US disclosed
US-8084623-B2 heterocyclic ketones such as (3-Benzyl-pyrrolidin-3-yl)-(1H-indol-5-yl)-methanone, used as antidepressants or anxiolytic agents ROCHE PALO ALTO LLC (US) 2011-12-27 — — US disclosed
US-20090318493-A1 Aryl pyrrolidinyl and piperidinyl ketone derivatives and uses thereof ROCHE PALO ALTO LLC 2009-12-24 — — US disclosed
US-20080146607-A1 Heteroaryl pyrrolidinyl and piperidinyl ketone derivatives and uses thereof ROCHE PALO ALTO LLC 2008-06-19 — — US 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 (3 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-20120065225-A1 HETEROARYL PYRROLIDINYL AND PIPERIDINYL KETONE DERIVATIVES AND USES THEREOF CNKSR1, RB1, AR SLC6A2 4870/4885SLC6A4 4855/4885SLC6A3 4745/4885
US-20080146607-A1 Heteroaryl pyrrolidinyl and piperidinyl ketone derivatives and uses thereof CNKSR1, RB1, AR SLC6A2 4870/4885SLC6A4 4855/4885SLC6A3 4745/4885
US-20090318493-A1 Aryl pyrrolidinyl and piperidinyl ketone derivatives and uses thereof TPH2, TPH1, ADRA2C SLC6A2 71/4885SLC6A4 57/4885SLC6A3 44/4885

“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.