SCHEMBL22493876

SCHEMBL22493876

O=C(Nc1ccc2cn(C(=O)O)cc2c1)c1ccnnc1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 4/20 0.46
RAB9A P51151 4/20 0.46
ALDH1A1 P00352 2/20 0.46
MEN1 O00255 1/20 0.46
KMT2A Q03164 1/20 0.46
SMN1; SMN2 Q16637 1/20 0.46
MAPT P10636 1/20 0.42
SIRT2 Q8IXJ6 2/20 0.41
RAF1 P04049 1/20 0.41
BRAF P15056 1/20 0.41
HCAR2 Q8TDS4 1/20 0.41
PABPC1 P11940 1/20 0.40
HPGD P15428 1/20 0.40
HSD17B10 Q99714 1/20 0.40
PLAU P00749 1/20 0.40
JAK2 O60674 1/20 0.40
KCNK3 O14649 2/20 0.39
SIRT1 Q96EB6 1/20 0.39
SIRT3 Q9NTG7 1/20 0.39
TRPV1 Q8NER1 1/20 0.39

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
SCHEMBL23234173 0.82 RAB9A (0.48) NPC1RAB9AALDH1A1MEN1KMT2A
SCHEMBL22493879 0.76 PTPN1 (0.55) NPC1RAB9AMEN1KMT2ASMN1; SMN2
SCHEMBL22493891 0.76 RAB9A (0.67) NPC1RAB9AALDH1A1MEN1KMT2A
SCHEMBL22493875 0.76 AHR (0.55) NPC1RAB9AALDH1A1MEN1KMT2A
SCHEMBL22493881 0.75 KCNK3 (0.56) NPC1RAB9AMEN1KMT2APLAU
SCHEMBL22493885 0.74 NPC1 (0.50) NPC1RAB9AALDH1A1MEN1KMT2A
SCHEMBL22493888 0.74 GRM4 (0.58) NPC1RAB9AMEN1KMT2ASMN1; SMN2
SCHEMBL20873112 0.73 NAMPT (0.49) NPC1RAB9AALDH1A1MEN1KMT2A
SCHEMBL22493874 0.73 TLK2 (0.40) NPC1RAB9AALDH1A1MEN1KMT2A
SCHEMBL22493892 0.73 F2R (0.48) NPC1RAB9AALDH1A1MEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3464289-B1 ULTRA-POTENT VINCA ALKALOIDS: ADDED MOLECULAR COMPLEXITY FURTHER DISRUPTS THE TUBULIN DIMER-DIMER INTERFACE SCRIPPS RESEARCH INST (US) 2021-04-21 EP disclosed
US-10975101-B2 Ultra-potent vinca alkaloids: added molecular complexity further disrupts the tublin dimer-dimer interface THE SCRIPPS RESEARCH INSTITUTE (US) 2021-04-13 US disclosed
US-20200317696-A1 ULTRA-POTENT VINA ALKALOIDS: ADDED MOLECULAR COMPLEXITY FURTHER DISRUPTS THE TUBLIN DIMER-DIMER INTERFACE NATIONAL INSTITUTES OF HEALTH 2020-10-08 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 (2 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-10975101-B2 Ultra-potent vinca alkaloids: added molecular complexity further disrupts the tublin dimer-dimer interface TUBA1C, TUBB2A, TUBA1A NPC1 3312/4885RAB9A 1457/4885ALDH1A1 2428/4885
US-20200317696-A1 ULTRA-POTENT VINA ALKALOIDS: ADDED MOLECULAR COMPLEXITY FURTHER DISRUPTS THE TUBLIN DIMER-DIMER INTERFACE TUBA1A, TUBA1C, TUBB2A NPC1 3345/4885RAB9A 1381/4885ALDH1A1 2627/4885

“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.