SCHEMBL3017442

SCHEMBL3017442

O=C(NCCNO)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1

nearest known ligand 0.76

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ KMT2A Q03164 2/20 0.65
▸ ALDH1A1 P00352 2/20 0.60
▸ NPC1 O15118 3/20 0.59
▸ RAB9A P51151 3/20 0.59
▸ KDM4E B2RXH2 2/20 0.59
▸ SMN1; SMN2 Q16637 3/20 0.58
▸ LMNA P02545 2/20 0.58
▸ MAPT P10636 1/20 0.58
▸ MMP2 P08253 2/20 0.56
▸ MMP9 P14780 2/20 0.56
▸ MMP8 P22894 2/20 0.56
▸ MMP13 P45452 2/20 0.56
▸ TSHR P16473 1/20 0.56

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
SCHEMBL28162853 0.87 KMT2A (0.67) KMT2AALDH1A1NPC1RAB9AKDM4E
SCHEMBL3015924 0.84 KMT2A (0.57) KMT2AALDH1A1NPC1RAB9AKDM4E
SCHEMBL10272436 0.81 KMT2A (0.77) KMT2AALDH1A1NPC1RAB9AKDM4E
SCHEMBL255145 0.81 MMP13 (0.57) ALDH1A1MMP2MMP9MMP8MMP13
SCHEMBL3011300 0.80 MMP13 (0.51) MMP2MMP9MMP8MMP13
Formaldehyde SCHEMBL28162776 0.80 KMT2A (0.61) KMT2AALDH1A1NPC1RAB9AKDM4E
SCHEMBL27805648 0.80 MMP13 (0.56) MMP2MMP9MMP8MMP13
SCHEMBL254538 0.79 RAB9A (0.63) KMT2AALDH1A1NPC1RAB9ASMN1; SMN2
SCHEMBL254974 0.79 MAPK1 (0.70) KMT2ARAB9ASMN1; SMN2LMNAMAPT
SCHEMBL3018975 0.79 ALDH1A1 (0.54) KMT2AALDH1A1NPC1RAB9AKDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9617256-B2 Antibacterial agents ACHAOGEN, INC. (US) 2017-04-11 — — US disclosed
US-9617256-B2 Antibacterial agents ACHAOGEN, INC. (US) 2017-04-11 — — US disclosed
US-20170088549-A1 ANTIBACTERIAL AGENTS ACHAOGEN, INC. 2017-03-30 — — US disclosed
EP-2170814-B1 ANTIBACTERIAL AGENTS ACHAOGEN INC (US) 2016-08-17 — — EP disclosed
EP-2170814-B1 ANTIBACTERIAL AGENTS ACHAOGEN INC (US) 2016-08-17 — — EP disclosed
EP-2662353-A2 Antibacterial agents Achaogen, Inc. (US) 2013-11-13 — — EP disclosed
EP-2662353-A2 Antibacterial agents Achaogen, Inc. (US) 2013-11-13 — — EP disclosed
US-20100190766-A1 ANTIBACTERIAL AGENTS ACHAOGEN, INC. (US) 2010-07-29 — — US disclosed
US-20100190766-A1 ANTIBACTERIAL AGENTS ACHAOGEN, INC. (US) 2010-07-29 — — US disclosed
US-20100190766-A1 ANTIBACTERIAL AGENTS ACHAOGEN, INC. (US) 2010-07-29 — — US disclosed
EP-2170814-A2 ANTIBACTERIAL AGENTS Achaogen, Inc. (US) 2010-04-07 — — EP disclosed
WO-2008154642-A2 ANTIBACTERIAL AGENTS ACHAOGEN, INC. (US) 2008-12-18 — — WO disclosed
WO-2008154642-A2 ANTIBACTERIAL AGENTS ACHAOGEN, INC. (US) 2008-12-18 — — 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 (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-20170088549-A1 ANTIBACTERIAL AGENTS MRPL21, SI, ABCB11 KMT2A 4779/4885ALDH1A1 687/4885NPC1 299/4885
US-20100190766-A1 ANTIBACTERIAL AGENTS MRPL21, SI, ABCB11 KMT2A 4779/4885ALDH1A1 687/4885NPC1 299/4885

“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.

Send feedback