SCHEMBL21729930

SCHEMBL21729930

CN(C)c1ncc(-c2ccccc2)cn1

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GRM5 P41594 2/20 0.57
NPC1 O15118 3/20 0.54
RAB9A P51151 3/20 0.54
SMN1; SMN2 Q16637 3/20 0.54
NFKB1 P19838 2/20 0.54
NFKB2 Q00653 2/20 0.54
RELA Q04206 2/20 0.54
ALDH1A1 P00352 5/20 0.47
HSD17B10 Q99714 2/20 0.47
KDM4E B2RXH2 2/20 0.47
ALOX15 P16050 1/20 0.47
CKS1B P61024 1/20 0.46
SKP1 P63208 1/20 0.46
SKP2 Q13309 1/20 0.46
ATM Q13315 2/20 0.44
NUDT1 P36639 1/20 0.44
CASP1 P29466 3/20 0.43
CYP1A2 P05177 2/20 0.43
CASP7 P55210 2/20 0.43
HIF1A Q16665 2/20 0.43

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
SCHEMBL10917380 0.80 MAPT (0.54) GRM5SMN1; SMN2ALDH1A1HSD17B10KDM4E
SCHEMBL13140977 0.80 NPSR1 (0.43) GRM5NPC1RAB9ASMN1; SMN2NFKB1
SCHEMBL10922482 0.79 CYP2A6 (0.58) NPC1RAB9ASMN1; SMN2ALDH1A1HSD17B10
SCHEMBL21729931 0.78 ALDH1A1 (0.46) GRM5ALDH1A1HSD17B10KDM4EALOX15
SCHEMBL13680644 0.78 DHFR (0.44) GRM5RAB9ADHFR
SCHEMBL17362336 0.78 GRM5 (0.45) GRM5ALDH1A1HSD17B10KDM4EALOX15
SCHEMBL2643560 0.77 MAP4K4 (0.65) NPC1RAB9AMEN1DHFR
SCHEMBL28339522 0.77 GRM5 (0.47) GRM5NPC1RAB9ASMN1; SMN2NFKB1
SCHEMBL14266227 0.75 ALDH1A1 (0.48) NPC1RAB9AALDH1A1HSD17B10KDM4E
SCHEMBL10975833 0.75 HDAC1 (0.44) GRM5NPC1RAB9ASMN1; SMN2NFKB1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20220062281-A1 INHIBITORS TO TARGET HIV-1 NEF-CD80/CD86 INTERACTIONS FOR THERAPEUTIC INTERVENTION NAT CENTRE FOR BIOLOGICAL SCIENCES TIFR (IN) 2022-03-03 US disclosed
WO-2020035880-A1 INHIBITORS TO TARGET HIV-1 NEF-CD80/CD86 INTERACTIONS FOR THERAPEUTIC INTERVENTION NATIONAL CENTRE FOR BIOLOGICAL SCIENCES-TIFR (IN) 2020-02-20 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-20220062281-A1 INHIBITORS TO TARGET HIV-1 NEF-CD80/CD86 INTERACTIONS FOR THERAPEUTIC INTERVENTION CD4, CD14, CD69 GRM5 3095/4885NPC1 77/4885RAB9A 997/4885

“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.