SCHEMBL12858084

SCHEMBL12858084

[C-]#[N+]c1ccc(C(=O)O)nc1SC1CCCCC1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ KMT2A Q03164 2/20 0.40
▸ HIF1A Q16665 2/20 0.40
▸ KDM4E B2RXH2 2/20 0.40
▸ TDP1 Q9NUW8 2/20 0.40
▸ GLA P06280 1/20 0.40
▸ HTT P42858 1/20 0.40
▸ SMN1; SMN2 Q16637 1/20 0.40
▸ L3MBTL1 Q9Y468 1/20 0.40
▸ ALDH1A1 P00352 1/20 0.33
▸ LMNA P02545 1/20 0.33
▸ MAPT P10636 1/20 0.33
▸ HPGD P15428 1/20 0.33
▸ HSD11B1 P28845 1/20 0.32
▸ KMO O15229 1/20 0.32
▸ XDH P47989 1/20 0.32
▸ ALOX15 P16050 1/20 0.32
▸ TSHR P16473 1/20 0.32
▸ ACMSD Q8TDX5 1/20 0.32
▸ FFAR4 Q5NUL3 3/20 0.31
▸ DDB1 Q16531 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
SCHEMBL1143176 0.76 MAOA (0.47) KMT2AHIF1AKDM4ETDP1GLA
SCHEMBL12857758 0.73 KDM4E (0.36) KMT2AKDM4ETDP1L3MBTL1ALDH1A1
SCHEMBL12858012 0.69 HAO1 (0.46) KMT2AKDM4EALDH1A1HPGD
SCHEMBL12857837 0.69 PPARG (0.47) SMN1; SMN2L3MBTL1ALDH1A1LMNAHPGD
SCHEMBL12857812 0.68 CSNK2A2 (0.46) KDM4ETDP1GLASMN1; SMN2L3MBTL1
SCHEMBL12857756 0.66 KDM4E (0.42) KMT2AKDM4ETDP1L3MBTL1ALDH1A1
SCHEMBL12858077 0.66 KDM4E (0.51) KMT2AKDM4ETDP1L3MBTL1ALDH1A1
SCHEMBL12857893 0.66 CSNK2A2 (0.47) KMT2AKDM4ETDP1SMN1; SMN2ALDH1A1
SCHEMBL12857773 0.66 SMN1; SMN2 (0.48) KMT2AKDM4EHTTSMN1; SMN2L3MBTL1
SCHEMBL12857772 0.66 HTT (0.43) KMT2ATDP1HTTSMN1; SMN2L3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9340505-B2 Type III secretion inhibitors, analogs and uses thereof UNIVERSITY OF MASSACHUSETTS (US) 2016-05-17 — — US disclosed
US-20140323483-A1 TYPE III SECRETION INHIBITORS, ANALOGS AND USES THEREOF UNIVERSITY OF MASSACHUSETTS (US) 2014-10-30 — — US disclosed
US-20110034463-A1 TYPE III SECRETION INHIBITORS, ANALOGS AND USES THEREOF NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2011-02-10 — — 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 (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-20110034463-A1 TYPE III SECRETION INHIBITORS, ANALOGS AND USES THEREOF GBA3, CLPP, PEX3 KMT2A 4821/4885HIF1A 4865/4885KDM4E 4541/4885
US-20140323483-A1 TYPE III SECRETION INHIBITORS, ANALOGS AND USES THEREOF GBA3, CLPP, PEX3 KMT2A 4821/4885HIF1A 4865/4885KDM4E 4541/4885

“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.

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