SCHEMBL12698043

SCHEMBL12698043

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

nearest known ligand 0.39

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 3/20 0.39
TDP1 Q9NUW8 1/20 0.39
MEN1 O00255 2/20 0.39
PKM P14618 2/20 0.39
SIGMAR1 Q99720 2/20 0.39
VCAM1 P19320 1/20 0.39
F2 P00734 2/20 0.38
PRSS1 P07477 2/20 0.38
PRSS2 P07478 2/20 0.38
PRSS3 P35030 2/20 0.38
PTPN1 P18031 2/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
MAPK1 P28482 1/20 0.36
CYP2D6 P10635 2/20 0.36
CYP2C19 P33261 2/20 0.36
POLB P06746 1/20 0.36
CYP1A2 P05177 1/20 0.36
KDM4E B2RXH2 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
SCHEMBL12698024 0.94 VCAM1 (0.44) KMT2ATDP1MEN1PKMSIGMAR1
SCHEMBL14672958 0.92 KMT2A (0.39) KMT2ATDP1MEN1PKMSIGMAR1
SCHEMBL12465572 0.90 KMT2A (0.43) KMT2ATDP1MEN1PKMSIGMAR1
SCHEMBL12465645 0.87 SMN1; SMN2 (0.36) KMT2ATDP1MEN1PKMSIGMAR1
SCHEMBL14672842 0.87 VCAM1 (0.43) KMT2ATDP1MEN1PKMSIGMAR1
SCHEMBL12465586 0.83 SMN1; SMN2 (0.37) KMT2ATDP1MEN1PKMSIGMAR1
SCHEMBL12465575 0.82 KMT2A (0.44) KMT2ATDP1MEN1PKMSIGMAR1
SCHEMBL968214 0.82 VCAM1 (0.54) KMT2AMEN1VCAM1F2PRSS1
SCHEMBL12465647 0.80 SMN1; SMN2 (0.36) KMT2ATDP1MEN1PKMSIGMAR1
SCHEMBL12311334 0.78 KMT2A (0.54) KMT2ATDP1MEN1PKMSIGMAR1

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 KMT2A 4424/4885TDP1 4347/4885MEN1 4212/4885
US-20160151387-A1 COMPOSITIONS HAVING C-17 AND C-3 MODIFIED TRITERPENOIDS WITH HIV MATURATION INHIBITORY ACTIVITY CYP51A1, UGT2B17, HSD17B7 KMT2A 4371/4885TDP1 4254/4885MEN1 3999/4885
US-20140343000-A1 COMPOSITIONS HAVING C-17 AND C-3 MODIFIED TRITERPENOIDS WITH HIV MATURATION INHIBITORY ACTIVITY CYP51A1, UGT2B17, HSD17B7 KMT2A 4371/4885TDP1 4254/4885MEN1 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.