Sugi Predict

Sugi Predict / Compounds / SCHEMBL415450

SCHEMBL415450

SCHEMBL415450

CCCC1(C(=O)c2ccc(Cl)c(Cl)c2)C[C@@H](O)CN1B(C)O

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ SLC6A3 Q01959 10/20 0.44
▸ SLC6A4 P31645 9/20 0.44
▸ SLC6A2 P23975 7/20 0.44
▸ CYP2D6 P10635 4/20 0.44
▸ KCNH2 Q12809 1/20 0.44
▸ KDM2B Q8NHM5 1/20 0.38
▸ ALDH1A1 P00352 1/20 0.37
▸ LMNA P02545 1/20 0.37
▸ AGTR1 P30556 1/20 0.37
▸ TSHR P16473 2/20 0.34
▸ KMT2A Q03164 2/20 0.34
▸ HDAC3 O15379 1/20 0.33
▸ HDAC4 P56524 1/20 0.33
▸ HDAC1 Q13547 1/20 0.33
▸ HDAC7 Q8WUI4 1/20 0.33
▸ HDAC2 Q92769 1/20 0.33
▸ HDAC10 Q969S8 1/20 0.33
▸ HDAC11 Q96DB2 1/20 0.33
▸ HDAC8 Q9BY41 1/20 0.33
▸ HDAC6 Q9UBN7 1/20 0.33

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
SCHEMBL415454 0.89 SLC6A3 (0.44) SLC6A3SLC6A4SLC6A2CYP2D6KCNH2
SCHEMBL413930 0.88 SLC6A3 (0.43) SLC6A3SLC6A4SLC6A2CYP2D6KCNH2
SCHEMBL12056988 0.81 SLC6A4 (0.38) SLC6A3SLC6A4SLC6A2CYP2D6KCNH2
SCHEMBL441736 0.77 SLC6A4 (0.41) SLC6A3SLC6A4SLC6A2CYP2D6KCNH2
SCHEMBL441735 0.77 SLC6A4 (0.41) SLC6A3SLC6A4SLC6A2CYP2D6KCNH2
SCHEMBL442494 0.77 SLC6A4 (0.41) SLC6A3SLC6A4SLC6A2CYP2D6KCNH2
SCHEMBL441734 0.77 SLC6A4 (0.41) SLC6A3SLC6A4SLC6A2CYP2D6KCNH2
SCHEMBL444065 0.77 SLC6A4 (0.41) SLC6A3SLC6A4SLC6A2CYP2D6KCNH2
SCHEMBL413894 0.76 SLC6A4 (0.47) SLC6A3SLC6A4SLC6A2CYP2D6KCNH2
SCHEMBL414919 0.69 SLC6A4 (0.63) SLC6A3SLC6A4SLC6A2CYP2D6KCNH2

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 SLC6A3 4745/4885SLC6A4 4855/4885SLC6A2 4870/4885
US-20080146607-A1 Heteroaryl pyrrolidinyl and piperidinyl ketone derivatives and uses thereof CNKSR1, RB1, AR SLC6A3 4745/4885SLC6A4 4855/4885SLC6A2 4870/4885
US-20090318493-A1 Aryl pyrrolidinyl and piperidinyl ketone derivatives and uses thereof TPH2, TPH1, ADRA2C SLC6A3 44/4885SLC6A4 57/4885SLC6A2 71/4885

“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.