SCHEMBL2017368

SCHEMBL2017368

CCC(CCc1nc2cc(N(CCO)CCO)ccc2n1C)C(=O)O

nearest known ligand 0.55

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
HDAC6 Q9UBN7 8/20 0.55
HDAC1 Q13547 5/20 0.55
HDAC8 Q9BY41 3/20 0.55
HDAC3 O15379 2/20 0.55
HDAC4 P56524 2/20 0.55
HDAC2 Q92769 2/20 0.55
HDAC5 Q9UQL6 2/20 0.55
PTGS1 P23219 1/20 0.55
HDAC10 Q969S8 1/20 0.55
ALDH1A1 P00352 2/20 0.41
PKM P14618 1/20 0.41
MEN1 O00255 3/20 0.41
KMT2A Q03164 3/20 0.41
RECQL P46063 1/20 0.41
NPC1 O15118 4/20 0.37
RAB9A P51151 4/20 0.37
SMN1; SMN2 Q16637 1/20 0.36
F2 P00734 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
SCHEMBL12102424 0.82 HDAC6 (0.71) HDAC6HDAC1HDAC8HDAC3HDAC4
SCHEMBL15690552 0.81 HDAC6 (0.65) HDAC6HDAC1HDAC8HDAC3HDAC4
SCHEMBL229039 0.81 HDAC6 (0.82) HDAC6HDAC1HDAC8HDAC3HDAC4
SCHEMBL29988092 0.81 HDAC6 (0.82) HDAC6HDAC1HDAC8HDAC3HDAC4
SCHEMBL2019815 0.80 ALDH1A1 (0.43) HDAC6HDAC1HDAC8HDAC3HDAC4
SCHEMBL15119006 0.80 HDAC6 (0.60) HDAC6HDAC1HDAC8HDAC3HDAC4
SCHEMBL28538533 0.79 HDAC6 (0.75) HDAC6HDAC1HDAC8HDAC3HDAC4
SCHEMBL16544776 0.78 HDAC6 (0.68) HDAC6HDAC1HDAC8HDAC3HDAC4
SCHEMBL16866945 0.78 HDAC6 (0.56) HDAC6HDAC1HDAC8HDAC3HDAC4
SCHEMBL24755550 0.77 HDAC6 (0.69) HDAC6HDAC1HDAC8HDAC3HDAC4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2468716-B1 Process for producing bendamustine alkyl esters, bendamustine and derivatives of same HERAEUS DEUTSCHLAND GMBH & CO KG (DE) 2017-07-19 EP disclosed
EP-2834215-B1 PROCESS FOR MAKING BENDAMUSTINE SYNTHON BV (NL) 2017-04-26 EP disclosed
US-9376394-B2 Preparation of bendamustine and its salts DR. REDDY'S LABORATORIES LTD. (IN) 2016-06-28 US disclosed
US-20150175554-A1 Highly pure bendamustine hydrochloride monohydrate SHILPA MEDICARE LTD (IN) 2015-06-25 US disclosed
US-20130217888-A1 PROCESS FOR PREPARING BENDAMUS TINE HYDROCHLORIDE MONOHYDRATE SHAILPA MEDICARE LIMITED (IN) 2013-08-22 US disclosed
US-8481751-B2 Process for the production of bendamustine alkyl ester, bendamustine, and derivatives thereof HERAEUS PRECIOUS METALS GMBH & CO. KG (DE) 2013-07-09 US disclosed
US-20130158273-A1 PREPARATION OF BENDAMUSTINE AND ITS SALTS DR. REDDY'S LABORATORIES, INC. (US) 2013-06-20 US disclosed
EP-2516404-A2 PREPARATION OF BENDAMUSTINE AND ITS SALTS Dr. Reddy's Laboratories Ltd. (IN) 2012-10-31 EP disclosed
US-20120165543-A1 PROCESS FOR THE PRODUCTION OF BENDAMUSTINE ALKYL ESTER, BENDAMUSTINE, AND DERIVATIVES THEREOF HERAEUS PRECIOUS METALS GMBH & CO. KG (DE) 2012-06-28 US disclosed
EP-2468716-A1 Process for producing bendamustine alkyl esters, bendamustine and derivatives of same Heraeus Precious Metals GmbH & Co. KG (DE) 2012-06-27 EP disclosed
WO-2011079193-A2 PREPARATION OF BENDAMUSTINE AND ITS SALTS DR. REDDY'S LABORATORIES LTD. (IN) 2011-06-30 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 (4 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-20130158273-A1 PREPARATION OF BENDAMUSTINE AND ITS SALTS FOLR1, FOLR2, FLT3 HDAC6 2271/4885HDAC1 4097/4885HDAC8 3295/4885
US-20120165543-A1 PROCESS FOR THE PRODUCTION OF BENDAMUSTINE ALKYL ESTER, BENDAMUSTINE, AND DERIVATIVES THEREOF OTC, OAT, BCKDK HDAC6 1763/4885HDAC1 2804/4885HDAC8 2776/4885
US-20130217888-A1 PROCESS FOR PREPARING BENDAMUS TINE HYDROCHLORIDE MONOHYDRATE FLT3, TYMP, SBDS HDAC6 3562/4885HDAC1 4483/4885HDAC8 4457/4885
US-20150175554-A1 Highly pure bendamustine hydrochloride monohydrate BHMT, FOLR2, SMCHD1 HDAC6 3846/4885HDAC1 4015/4885HDAC8 4560/4885

“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.