SCHEMBL5020044

SCHEMBL5020044

CC(=O)[C@@]1(O)CCC2C3C=C(C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PGR P06401 4/20 1.00
AR P10275 3/20 1.00
CHRM1 P11229 2/20 1.00
LMNA P02545 6/20 0.70
NR3C1 P04150 5/20 0.70
HIF1A Q16665 5/20 0.70
CYP3A4 P08684 5/20 0.70
MEN1 O00255 4/20 0.70
KMT2A Q03164 4/20 0.70
SMN1; SMN2 Q16637 4/20 0.70
CYP2C9 P11712 4/20 0.70
NPSR1 Q6W5P4 2/20 0.70
MAPK1 P28482 2/20 0.70
ABCB11 O95342 1/20 0.70
POLB P06746 1/20 0.70
CYP19A1 P11511 3/20 0.63
TDP1 Q9NUW8 1/20 0.63
CYP2C19 P33261 4/20 0.59
MAPT P10636 2/20 0.59
ADORA3 P0DMS8 2/20 0.59

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
SCHEMBL8942 1.00 PGR (1.00) PGRARCHRM1LMNANR3C1
SCHEMBL2294866 1.00 PGR (1.00) PGRARCHRM1LMNANR3C1
SCHEMBL16690685 1.00 PGR (1.00) PGRARCHRM1LMNANR3C1
Acetic Acid SCHEMBL25192781 0.98 PGR (0.96) PGRARCHRM1LMNANR3C1
Acetic Acid SCHEMBL28104035 0.97 PGR (0.94) PGRARCHRM1LMNANR3C1
Ethylene Glycol SCHEMBL28094936 0.96 PGR (0.92) PGRARCHRM1LMNANR3C1
SCHEMBL6690848 0.91 PGR (0.83) PGRARCHRM1LMNANR3C1
SCHEMBL6695320 0.90 PGR (0.82) PGRARCHRM1LMNANR3C1
Mechlorethamine SCHEMBL28097486 0.89 PGR (0.79) PGRARCHRM1LMNANR3C1
SCHEMBL11303204 0.88 PGR (0.79) PGRARCHRM1LMNANR3C1

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
US-8946224-B2 Substituted [1,2,4]triazolo[4,3-A]pyrazines for medicaments and pharmaceutical compositions REDX PHARMA LIMITED (GB) 2015-02-03 US disclosed
US-8946224-B2 Substituted [1,2,4]triazolo[4,3-A]pyrazines for medicaments and pharmaceutical compositions REDX PHARMA LIMITED (GB) 2015-02-03 US disclosed
US-20130225594-A1 DRUG DERIVATIVES REDX PHARMA PLC (GB) 2013-08-29 US disclosed
US-20130225594-A1 DRUG DERIVATIVES REDX PHARMA PLC (GB) 2013-08-29 US disclosed
WO-2012063085-A2 DRUG DERIVATIVES REDX PHARMA LIMITED (GB) 2012-05-18 WO disclosed
US-20090012321-A1 PROCESS FOR PREPARING 17ALPHA-ACETOXY-6-METHYLENEPREGN-4-ENE-3,20-DIONE, MEDROXYPROGESTERONE ACETATE AND MEGESTROL ACETATE BAYER SCHERING PHARMA AG (DE) 2009-01-08 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-20130225594-A1 DRUG DERIVATIVES SQOR, NQO1, CYP2D6 PGR 2955/4885AR 2568/4885CHRM1 1765/4885
US-20090012321-A1 PROCESS FOR PREPARING 17ALPHA-ACETOXY-6-METHYLENEPREGN-4-ENE-3,20-DIONE, MEDROXYPROGESTERONE ACETATE AND MEGESTROL ACETATE CYP19A1, HSD17B11, CYP17A1 PGR 53/4885AR 98/4885CHRM1 1371/4885

“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.