SCHEMBL3900804

SCHEMBL3900804

[CH2]C#Cc1ccc(-c2ncccn2)s1

nearest known ligand 0.41

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 1/20 0.41
KDM4E B2RXH2 1/20 0.35
NPC1 O15118 1/20 0.35
GLA P06280 1/20 0.35
MAPT P10636 1/20 0.35
RAB9A P51151 1/20 0.35

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
SCHEMBL3902476 0.82 KDM4E (0.60) HDAC1KDM4ENPC1GLAMAPT
SCHEMBL6880927 0.77 HDAC1 (0.41) HDAC1KDM4ENPC1GLAMAPT
SCHEMBL6854322 0.77 HDAC1 (0.41) HDAC1KDM4ENPC1GLAMAPT
SCHEMBL3904118 0.77 HDAC1 (0.38) HDAC1KDM4ENPC1GLAMAPT
SCHEMBL6854070 0.74 HDAC3 (0.41) HDAC1KDM4EMAPT
SCHEMBL6852407 0.74 PIK3CD (0.33) KDM4ENPC1GLAMAPTRAB9A
SCHEMBL6852131 0.74 CYP2A6 (0.53) HDAC1KDM4EMAPT
SCHEMBL13722910 0.74 HDAC1 (0.36) HDAC1KDM4ENPC1GLAMAPT
SCHEMBL6852454 0.70 LTA4H (0.44) HDAC1KDM4ENPC1GLAMAPT
SCHEMBL6156613 0.70 TRPM8 (0.32)

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 24 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1501846-B1 TRICYCLIC MACROLIDE ANTIBACTERIAL COMPOUNDS ABBOTT LAB (US) 2009-03-18 EP claimed
US-6992069-B2 Tricyclic macrolide antibacterial compounds ABBVIE INC. 2006-01-31 US claimed
EP-1501519-A1 9-OXIME MACROLIDE ANTIBACTERIALS Abbott Laboratories (US) 2005-02-02 EP claimed
EP-1501846-A1 TRICYCLIC MACROLIDE ANTIBACTERIAL COMPOUNDS Abbott Laboratories (US) 2005-02-02 EP claimed
EP-1499326-A1 OXOLIDE ANTIBACTERIALS Abbott Laboratories (US) 2005-01-26 EP claimed
US-20040029818-A1 Tricyclic macrolide antibacterial compounds ABBVIE INC. 2004-02-12 US claimed
US-20040014691-A1 9-Oxime macrolide antibacterials ABBOTT LABORATORIES 2004-01-22 US claimed
WO-2003093289-A1 TRICYCLIC MACROLIDE ANTIBACTERIAL COMPOUNDS ABBOTT LABORATORIES (US) 2003-11-13 WO claimed
WO-2003090760-A1 OXOLIDE ANTIBACTERIALS ABBOTT LABORATORIES (US) 2003-11-06 WO claimed
WO-2003090761-A1 9-OXIME MACROLIDE ANTIBACTERIALS ABBOTT LABORATORIES (US) 2003-11-06 WO claimed
EP-1501846-B1 TRICYCLIC MACROLIDE ANTIBACTERIAL COMPOUNDS ABBOTT LAB (US) 2009-03-18 EP disclosed
US-6992069-B2 Tricyclic macrolide antibacterial compounds ABBVIE INC. 2006-01-31 US disclosed
CN-1585775-A 6-O-acyl ketolide derivatives of erythromycine useful as antibacterials ORTHO MCNEIL PHARM INC (US) 2005-02-23 CN disclosed
EP-1501519-A1 9-OXIME MACROLIDE ANTIBACTERIALS Abbott Laboratories (US) 2005-02-02 EP disclosed
EP-1501846-A1 TRICYCLIC MACROLIDE ANTIBACTERIAL COMPOUNDS Abbott Laboratories (US) 2005-02-02 EP disclosed
US-20040014691-A1 9-Oxime macrolide antibacterials ABBOTT LABORATORIES 2004-01-22 US disclosed
WO-2003093289-A1 TRICYCLIC MACROLIDE ANTIBACTERIAL COMPOUNDS ABBOTT LABORATORIES (US) 2003-11-13 WO disclosed
WO-2003090760-A1 OXOLIDE ANTIBACTERIALS ABBOTT LABORATORIES (US) 2003-11-06 WO disclosed
WO-2003090761-A1 9-OXIME MACROLIDE ANTIBACTERIALS ABBOTT LABORATORIES (US) 2003-11-06 WO disclosed
WO-2003050132-A1 6-O-ACYL KETOLIDE DERIVATIVES OF ERYTHROMYCINE USEFUL AS ANTIBACTERIALS ORTHO-MCNEIL PHARMACEUTICAL, INC. (US) 2003-06-19 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-20040014691-A1 9-Oxime macrolide antibacterials CYP2C9, CYP1B1, SULT1E1 HDAC1 117/4885KDM4E 2482/4885NPC1 421/4885
US-20040029818-A1 Tricyclic macrolide antibacterial compounds RPN1, CASP1, MRPL21 HDAC1 23/4885KDM4E 4677/4885NPC1 9/4885

“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.