SCHEMBL9960622

SCHEMBL9960622

O=C(O)c1nc(C2=CC(O)c3ccccc32)ncc1Br

nearest known ligand 0.33

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 1/20 0.33
HDAC3 O15379 1/20 0.32
HDAC1 Q13547 1/20 0.32
HDAC2 Q92769 1/20 0.32
HDAC6 Q9UBN7 1/20 0.32
ALDH1A1 P00352 1/20 0.31
MAPT P10636 1/20 0.31
SMN1; SMN2 Q16637 1/20 0.31
DHODH Q02127 1/20 0.30

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
SCHEMBL9960753 0.74 KDM4E (0.34) ALDH1A1MAPT
SCHEMBL5778824 0.73 MEN1 (0.48) ALDH1A1MAPTSMN1; SMN2
SCHEMBL14801053 0.73 NPC1 (0.43) GSK3BHDAC1HDAC6ALDH1A1MAPT
SCHEMBL16144904 0.69 RAB9A (0.37) ALDH1A1MAPTSMN1; SMN2
SCHEMBL9960479 0.68 RBP4 (0.40) ALDH1A1MAPTSMN1; SMN2
SCHEMBL9961029 0.68 MEN1 (0.36) ALDH1A1MAPTSMN1; SMN2DHODH
SCHEMBL15555370 0.68 HDAC4 (0.36) HDAC3HDAC1HDAC6ALDH1A1MAPT
SCHEMBL9960810 0.68 NR4A1 (0.41) ALDH1A1MAPT
SCHEMBL28806317 0.68 ALDH1A1 (0.37) HDAC2HDAC6ALDH1A1
SCHEMBL2457029 0.68 ALDH1A1 (0.43) ALDH1A1MAPTSMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2655323-B1 INGENOL-3-ACYLATES III AND INGENOL-3-CARBAMATES LEO LABORATORIES LTD (IE) 2017-12-20 EP claimed
US-20170217910-A1 INGENOL-3-ACYLATES III AND INGENOL-3-CARBAMATES LEO LABORATORIES LIMITED (IE) 2017-08-03 US claimed
US-20150291551-A1 INGENOL-3-ACYLATES III AND INGENOL-3-CARBAMATES LEO LABORATORIES LIMITED (IE) 2015-10-15 US claimed
US-9102687-B2 Ingenol-3-acylates III and ingenol-3-carbamates LEO LABORATORIES LIMITED (IE) 2015-08-11 US claimed
US-20140303150-A1 INGENOL-3-ACYLATES III AND INGENOL-3-CARBAMATES LEO LABORATORIES LIMITED (IE) 2014-10-09 US claimed
EP-2655323-A1 INGENOL-3-ACYLATES III AND INGENOL-3-CARBAMATES LEO LABORATORIES LIMITED (IE) 2013-10-30 EP claimed
WO-2012083953-A1 INGENOL-3-ACYLATES III AND INGENOL-3-CARBAMATES LEO PHARMA A/S (DK) 2012-06-28 WO claimed
EP-2655323-B1 INGENOL-3-ACYLATES III AND INGENOL-3-CARBAMATES LEO LABORATORIES LTD (IE) 2017-12-20 EP disclosed
US-20170217910-A1 INGENOL-3-ACYLATES III AND INGENOL-3-CARBAMATES LEO LABORATORIES LIMITED (IE) 2017-08-03 US disclosed
US-9708286-B2 Ingenol-3-acylates III and ingenol-3-carbamates LEO LABORATORIES LIMITED (IE) 2017-07-18 US disclosed
US-20150291551-A1 INGENOL-3-ACYLATES III AND INGENOL-3-CARBAMATES LEO LABORATORIES LIMITED (IE) 2015-10-15 US disclosed
US-9102687-B2 Ingenol-3-acylates III and ingenol-3-carbamates LEO LABORATORIES LIMITED (IE) 2015-08-11 US disclosed
US-20150133543-A1 TOPICAL GEL COMPOSITION COMPRISING AN INGENOL DERIVATIVE AND A SOLVENT MIXTURE LEO LABORATORIES LIMITED (IE) 2015-05-14 US disclosed
US-20140303150-A1 INGENOL-3-ACYLATES III AND INGENOL-3-CARBAMATES LEO LABORATORIES LIMITED (IE) 2014-10-09 US disclosed
EP-2655323-A1 INGENOL-3-ACYLATES III AND INGENOL-3-CARBAMATES LEO LABORATORIES LIMITED (IE) 2013-10-30 EP disclosed
WO-2012083953-A1 INGENOL-3-ACYLATES III AND INGENOL-3-CARBAMATES LEO PHARMA A/S (DK) 2012-06-28 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 (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-20170217910-A1 INGENOL-3-ACYLATES III AND INGENOL-3-CARBAMATES RXRB, RXRA, RXRG GSK3B 2422/4885HDAC3 21/4885HDAC1 55/4885
US-20150291551-A1 INGENOL-3-ACYLATES III AND INGENOL-3-CARBAMATES RXRB, RXRA, RXRG GSK3B 2422/4885HDAC3 21/4885HDAC1 55/4885
US-20140303150-A1 INGENOL-3-ACYLATES III AND INGENOL-3-CARBAMATES RXRB, RXRA, RXRG GSK3B 2422/4885HDAC3 21/4885HDAC1 55/4885

“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.