SCHEMBL17445798

SCHEMBL17445798

COC(=O)/C=C/CNC(=O)c1ccc2ccccc2n1

nearest known ligand 0.62

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.62
HPGD P15428 1/20 0.62
MEN1 O00255 3/20 0.56
KMT2A Q03164 3/20 0.56
KDM4C Q9H3R0 1/20 0.56
MAPT P10636 4/20 0.54
GAA P10253 2/20 0.54
NOD2 Q9HC29 1/20 0.53
PKM P14618 1/20 0.52
HDAC8 Q9BY41 1/20 0.51
SMN1; SMN2 Q16637 3/20 0.51
RAB9A P51151 3/20 0.51
NFKB1 P19838 1/20 0.51
NFKB2 Q00653 1/20 0.51
RELA Q04206 1/20 0.51
NPC1 O15118 2/20 0.51
L3MBTL1 Q9Y468 2/20 0.51
ATM Q13315 1/20 0.51
OPRM1 P35372 1/20 0.48
OPRK1 P41145 1/20 0.48

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
SCHEMBL19944607 0.79 KDM4C (0.66) ALDH1A1HPGDMEN1KMT2AKDM4C
SCHEMBL4097521 0.78 ALDH1A1 (0.76) ALDH1A1HPGDMEN1KMT2AKDM4C
SCHEMBL17445797 0.78 GAA (0.42) ALDH1A1HPGDMEN1KMT2AMAPT
SCHEMBL22819412 0.76 KDM4C (0.69) ALDH1A1HPGDMEN1KMT2AKDM4C
SCHEMBL17445812 0.74 MAOB (0.52) ALDH1A1MEN1KMT2AMAPTRAB9A
SCHEMBL10288646 0.74 ALDH1A1 (0.74) ALDH1A1HPGDMEN1KMT2AKDM4C
SCHEMBL1742676 0.73 KDM4C (0.69) ALDH1A1HPGDMEN1KMT2AKDM4C
SCHEMBL5095301 0.73 ALDH1A1 (0.73) ALDH1A1HPGDMEN1KMT2AKDM4C
SCHEMBL22819409 0.72 GAA (0.66) ALDH1A1HPGDMEN1KMT2AKDM4C
SCHEMBL10272756 0.72 KDM4C (0.64) ALDH1A1HPGDMEN1KMT2AKDM4C

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10273208-B2 Screening methods for the binding affinity of chemical entities to biological molecules and NEDD4-1 inhibitors identified by the screening methods NORTHWESTERN UNIVERSITY (US) 2019-04-30 US disclosed
US-20170152228-A1 SCREENING METHODS FOR THE BINDING AFFINITY OF CHEMICAL ENTITIES TO BIOLOGICAL MOLECULES AND NEDD4-1 INHIBITORS IDENTIFIED BY THE SCREENING METHODS NORTHWESTERN UNIVERSITY (US) 2017-06-01 US disclosed
US-20170152228-A1 SCREENING METHODS FOR THE BINDING AFFINITY OF CHEMICAL ENTITIES TO BIOLOGICAL MOLECULES AND NEDD4-1 INHIBITORS IDENTIFIED BY THE SCREENING METHODS NORTHWESTERN UNIVERSITY (US) 2017-06-01 US disclosed
US-9586890-B2 Screening methods for the binding affinity of chemical entities to biological molecules and NEDD4-1 inhibitors identified by the screening methods NORTHWESTERN UNIVERSITY (US) 2017-03-07 US disclosed
US-9586890-B2 Screening methods for the binding affinity of chemical entities to biological molecules and NEDD4-1 inhibitors identified by the screening methods NORTHWESTERN UNIVERSITY (US) 2017-03-07 US disclosed
US-20160016893-A1 SCREENING METHODS FOR THE BINDING AFFINITY OF CHEMICAL ENTITIES TO BIOLOGICAL MOLECULES AND NEDD4-1 INHIBITORS IDENTIFIED BY THE SCREENING METHODS NORTHWESTERN UNIVERSITY (US) 2016-01-21 US disclosed
US-20160016893-A1 SCREENING METHODS FOR THE BINDING AFFINITY OF CHEMICAL ENTITIES TO BIOLOGICAL MOLECULES AND NEDD4-1 INHIBITORS IDENTIFIED BY THE SCREENING METHODS NORTHWESTERN UNIVERSITY (US) 2016-01-21 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 (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-20170152228-A1 SCREENING METHODS FOR THE BINDING AFFINITY OF CHEMICAL ENTITIES TO BIOLOGICAL MOLECULES AND NEDD4-1 INHIBITORS IDENTIFIED BY THE SCREENING METHODS NEDD4, STUB1, CUL1 ALDH1A1 1314/4885HPGD 4400/4885MEN1 2112/4885
US-20160016893-A1 SCREENING METHODS FOR THE BINDING AFFINITY OF CHEMICAL ENTITIES TO BIOLOGICAL MOLECULES AND NEDD4-1 INHIBITORS IDENTIFIED BY THE SCREENING METHODS NEDD4, STUB1, UBQLN1 ALDH1A1 2967/4885HPGD 4256/4885MEN1 2241/4885
US-10273208-B2 Screening methods for the binding affinity of chemical entities to biological molecules and NEDD4-1 inhibitors identified by the screening methods NEDD4, STUB1, CUL1 ALDH1A1 1314/4885HPGD 4400/4885MEN1 2112/4885

“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.