SCHEMBL4787545

SCHEMBL4787545

CCCCn1c(NC(=O)c2ccc(F)cc2)c(C#N)c2nc3ccccc3nc21

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SAE1 Q9UBE0 11/20 1.00
UBA2 Q9UBT2 11/20 1.00
CASP1 P29466 7/20 1.00
HSD17B10 Q99714 7/20 1.00
ALOX15 P16050 3/20 1.00
KDM4E B2RXH2 7/20 0.85
MEN1 O00255 6/20 0.85
KMT2A Q03164 6/20 0.85
POLB P06746 6/20 0.85
BLM P54132 5/20 0.85
LMNA P02545 3/20 0.85
RECQL P46063 3/20 0.85
NSD2 O96028 2/20 0.85
TP53 P04637 2/20 0.85
HSP90AA1 P07900 2/20 0.85
CASP6 P55212 2/20 0.85
NPSR1 Q6W5P4 2/20 0.85
MAPK1 P28482 2/20 0.85
HBB P68871 2/20 0.85
HSP90AB1 P08238 1/20 0.85

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
SCHEMBL4787907 0.97 SAE1 (0.94) SAE1UBA2CASP1HSD17B10ALOX15
SCHEMBL4787869 0.92 SAE1 (1.00) SAE1UBA2CASP1HSD17B10ALOX15
SCHEMBL15256873 0.91 SAE1 (0.87) SAE1UBA2CASP1HSD17B10ALOX15
SCHEMBL4787152 0.91 SAE1 (0.85) SAE1UBA2CASP1HSD17B10ALOX15
SCHEMBL8161071 0.85 SAE1 (0.75) SAE1UBA2CASP1HSD17B10ALOX15
SCHEMBL15256907 0.85 SAE1 (1.00) SAE1UBA2CASP1HSD17B10ALOX15
SCHEMBL15256874 0.83 SAE1 (1.00) SAE1UBA2CASP1HSD17B10ALOX15
SCHEMBL15256865 0.83 SAE1 (0.86) SAE1UBA2CASP1HSD17B10ALOX15
SCHEMBL6980462 0.83 SAE1 (1.00) SAE1UBA2CASP1HSD17B10ALOX15
SCHEMBL8156489 0.83 SAE1 (0.70) SAE1UBA2CASP1HSD17B10ALOX15

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2008115259-A2 DERIVATIVES OF BENZOXADIAZOLE SUITABLE FOR THE TREATMENT OF CELL PROLIFERATIVE DISEASES RIGEL PHARMACEUTICALS, INC. (US) 2008-09-25 WO claimed
US-9045483-B2 Inhibition of small ubiquitin-like modifier enzymes with substituted pyrrolo[2,3-b]quinoxalines CITY OF HOPE (US) 2015-06-02 US disclosed
US-9045483-B2 Inhibition of small ubiquitin-like modifier enzymes with substituted pyrrolo[2,3-b]quinoxalines CITY OF HOPE (US) 2015-06-02 US disclosed
US-20130245032-A1 BICYCLIC AND TRICYCLIC INHIBITORS OF SUMOYLATION ENZYMES AND METHODS OF THEIR USE Sanford-Burnham Medical Research Institute at Lake Nona (US) 2013-09-19 US disclosed
US-20130245032-A1 BICYCLIC AND TRICYCLIC INHIBITORS OF SUMOYLATION ENZYMES AND METHODS OF THEIR USE Sanford-Burnham Medical Research Institute at Lake Nona (US) 2013-09-19 US disclosed
WO-2012064897-A2 BICYCLIC AND TRICYCLIC INHIBITORS OF SUMOYLATION ENZYMES AND METHODS FOR THEIR USE CHEN YUAN (US) 2012-05-18 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 (1 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-20130245032-A1 BICYCLIC AND TRICYCLIC INHIBITORS OF SUMOYLATION ENZYMES AND METHODS OF THEIR USE SUMO1, SUMO2, SAE1 SAE1 3/4885UBA2 4/4885CASP1 661/4885

“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.