SCHEMBL12698024

SCHEMBL12698024

COCCN(CCN1CCS(=O)(=O)CC1)S(=O)(=O)c1ccccc1[N+](=O)[O-]

nearest known ligand 0.44

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 1/20 0.44
KMT2A Q03164 4/20 0.40
MEN1 O00255 2/20 0.40
PKM P14618 1/20 0.40
SIGMAR1 Q99720 2/20 0.40
SMN1; SMN2 Q16637 1/20 0.39
TDP1 Q9NUW8 1/20 0.38
POLB P06746 1/20 0.38
ALDH1A1 P00352 2/20 0.37
PTPN1 P18031 1/20 0.37
F2 P00734 1/20 0.37
PRSS1 P07477 1/20 0.37
PRSS2 P07478 1/20 0.37
PRSS3 P35030 1/20 0.37
LTA4H P09960 1/20 0.36
PTGS1 P23219 1/20 0.36
PTGS2 P35354 1/20 0.36
MCOLN3 Q8TDD5 1/20 0.36

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
SCHEMBL12698043 0.94 KMT2A (0.39) VCAM1KMT2AMEN1PKMSIGMAR1
SCHEMBL12465572 0.92 KMT2A (0.43) KMT2AMEN1PKMSIGMAR1SMN1; SMN2
SCHEMBL14672842 0.91 VCAM1 (0.43) VCAM1KMT2AMEN1PKMSIGMAR1
SCHEMBL12465586 0.87 SMN1; SMN2 (0.37) KMT2AMEN1PKMSIGMAR1SMN1; SMN2
SCHEMBL14672958 0.86 KMT2A (0.39) VCAM1KMT2AMEN1PKMSIGMAR1
SCHEMBL12465645 0.84 SMN1; SMN2 (0.36) KMT2AMEN1PKMSIGMAR1SMN1; SMN2
SCHEMBL12465575 0.82 KMT2A (0.44) KMT2AMEN1PKMSIGMAR1SMN1; SMN2
SCHEMBL968214 0.79 VCAM1 (0.54) VCAM1KMT2AMEN1ALDH1A1PTPN1
SCHEMBL12311334 0.79 KMT2A (0.54) KMT2AMEN1PKMSIGMAR1SMN1; SMN2
SCHEMBL12465588 0.79 SMN1; SMN2 (0.37) KMT2AMEN1PKMSIGMAR1SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2670765-B1 C-17 AND C-3 MODIFIED TRITERPENOIDS WITH HIV MATURATION INHIBITORY ACTIVITY VIIV HEALTHCARE UK (NO 4) LTD (GB) 2017-10-18 EP disclosed
EP-2670765-B1 C-17 AND C-3 MODIFIED TRITERPENOIDS WITH HIV MATURATION INHIBITORY ACTIVITY VIIV HEALTHCARE UK (NO 4) LTD (GB) 2017-10-18 EP disclosed
US-20160151387-A1 COMPOSITIONS HAVING C-17 AND C-3 MODIFIED TRITERPENOIDS WITH HIV MATURATION INHIBITORY ACTIVITY VIIV HEALTHCARE UK (NO. 4) LIMITED (GB) 2016-06-02 US disclosed
US-20160151387-A1 COMPOSITIONS HAVING C-17 AND C-3 MODIFIED TRITERPENOIDS WITH HIV MATURATION INHIBITORY ACTIVITY VIIV HEALTHCARE UK (NO. 4) LIMITED (GB) 2016-06-02 US disclosed
US-20160151387-A1 COMPOSITIONS HAVING C-17 AND C-3 MODIFIED TRITERPENOIDS WITH HIV MATURATION INHIBITORY ACTIVITY VIIV HEALTHCARE UK (NO. 4) LIMITED (GB) 2016-06-02 US disclosed
US-20140343000-A1 COMPOSITIONS HAVING C-17 AND C-3 MODIFIED TRITERPENOIDS WITH HIV MATURATION INHIBITORY ACTIVITY VIIV HEALTHCARE UK (NO. 4) LIMITED (GB) 2014-11-20 US disclosed
US-20140343000-A1 COMPOSITIONS HAVING C-17 AND C-3 MODIFIED TRITERPENOIDS WITH HIV MATURATION INHIBITORY ACTIVITY VIIV HEALTHCARE UK (NO. 4) LIMITED (GB) 2014-11-20 US disclosed
US-20140343000-A1 COMPOSITIONS HAVING C-17 AND C-3 MODIFIED TRITERPENOIDS WITH HIV MATURATION INHIBITORY ACTIVITY VIIV HEALTHCARE UK (NO. 4) LIMITED (GB) 2014-11-20 US disclosed
US-8846647-B2 C-17 and C-3 modified triterpenoids with HIV maturation inhibitory activity BRISTOL-MYERS SQUIBB COMPANY (US) 2014-09-30 US disclosed
US-8846647-B2 C-17 and C-3 modified triterpenoids with HIV maturation inhibitory activity BRISTOL-MYERS SQUIBB COMPANY (US) 2014-09-30 US disclosed
US-8846647-B2 C-17 and C-3 modified triterpenoids with HIV maturation inhibitory activity BRISTOL-MYERS SQUIBB COMPANY (US) 2014-09-30 US disclosed
US-20130035318-A1 C-17 AND C-3 MODIFIED TRITERPENOIDS WITH HIV MATURATION INHIBITORY ACTIVITY BRISTOL-MYERS SQUIBB COMPANY 2013-02-07 US disclosed
US-20130035318-A1 C-17 AND C-3 MODIFIED TRITERPENOIDS WITH HIV MATURATION INHIBITORY ACTIVITY BRISTOL-MYERS SQUIBB COMPANY 2013-02-07 US disclosed
US-20130035318-A1 C-17 AND C-3 MODIFIED TRITERPENOIDS WITH HIV MATURATION INHIBITORY ACTIVITY BRISTOL-MYERS SQUIBB COMPANY 2013-02-07 US disclosed
WO-2012106190-A1 C-17 AND C-3 MODIFIED TRITERPENOIDS WITH HIV MATURATION INHIBITORY ACTIVITY BRISTOL-MYERS SQUIBB COMPANY (US) 2012-08-09 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 (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-20130035318-A1 C-17 AND C-3 MODIFIED TRITERPENOIDS WITH HIV MATURATION INHIBITORY ACTIVITY CYP51A1, UGT2B17, CDK17 VCAM1 2207/4885KMT2A 4424/4885MEN1 4212/4885
US-20160151387-A1 COMPOSITIONS HAVING C-17 AND C-3 MODIFIED TRITERPENOIDS WITH HIV MATURATION INHIBITORY ACTIVITY CYP51A1, UGT2B17, HSD17B7 VCAM1 2840/4885KMT2A 4371/4885MEN1 3999/4885
US-20140343000-A1 COMPOSITIONS HAVING C-17 AND C-3 MODIFIED TRITERPENOIDS WITH HIV MATURATION INHIBITORY ACTIVITY CYP51A1, UGT2B17, HSD17B7 VCAM1 2840/4885KMT2A 4371/4885MEN1 3999/4885

“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.