SCHEMBL4938544

SCHEMBL4938544

C#C[C@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C

nearest known ligand 0.42

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ESR1 P03372 1/20 0.40
AR P10275 1/20 0.40
ESR2 Q92731 1/20 0.40
LMNA P02545 3/20 0.39
SHBG P04278 3/20 0.39
GPBAR1 Q8TDU6 2/20 0.39
CYP1A2 P05177 2/20 0.39
CYP3A4 P08684 2/20 0.39
CYP2C9 P11712 2/20 0.39
CYP2C19 P33261 2/20 0.39
SERPINA6 P08185 2/20 0.39
TSHR P16473 1/20 0.39
HSD17B10 Q99714 1/20 0.39
CYP19A1 P11511 1/20 0.39
KMT2A Q03164 1/20 0.37
SRD5A2 P31213 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
SCHEMBL4939251 1.00 ESR1 (0.40) ESR1ARESR2LMNASHBG
SCHEMBL4938549 1.00 ESR1 (0.40) ESR1ARESR2LMNASHBG
SCHEMBL4945380 1.00 ESR1 (0.40) ESR1ARESR2LMNASHBG
SCHEMBL4945781 1.00 ESR1 (0.40) ESR1ARESR2LMNASHBG
SCHEMBL4943101 0.88 SHBG (0.39) ESR1ARESR2LMNASHBG
SCHEMBL4939754 0.88 SHBG (0.39) ESR1ARESR2LMNASHBG
SCHEMBL4944967 0.88 SHBG (0.39) ESR1ARESR2LMNASHBG
SCHEMBL4939749 0.88 SHBG (0.39) ESR1ARESR2LMNASHBG
SCHEMBL4942860 0.88 SHBG (0.39) ESR1ARESR2LMNASHBG
SCHEMBL4939741 0.88 SHBG (0.39) ESR1ARESR2LMNASHBG

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130164780-A1 Drug Identification Method BIOVIE INC. 2013-06-27 US disclosed
US-8354396-B2 Identifying compounds that can treat autoimmune conditions; ulcerative colitis, inflammatory bowel disease, Crohn's disease, psoriasis, actinic keratosis, arthritis, multiple sclerosis, optic neuritis Harbor Therapeutics, Inc. (US) 2013-01-15 US disclosed
US-8217025-B2 Utilizing such as 4-fluoro-17-ethynylandrost-5-ene-3-,7-,17-triol; pulmonary conditions, hyperglycemia, type 2 diabetes, insulin resistance Harbor Therapeutics, Inc. (US) 2012-07-10 US disclosed
US-20080221074-A1 Drug Screen and Treatment Method BIOVIE INC. 2008-09-11 US disclosed
US-20080153792-A1 Drug Identification and Treatment Method BIOVIE INC. 2008-06-26 US disclosed
US-20080153797-A1 Drug Identification and Treatment Method BIOVIE INC. 2008-06-26 US disclosed
US-20080146532-A1 Utilizing such as 4-fluoro-17-ethynylandrost-5-ene-3-,7-,17-triol; pulmonary conditions, hyperglycemia, type 2 diabetes, insulin resistance BIOVIE INC. 2008-06-19 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 (4 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-20080153792-A1 Drug Identification and Treatment Method PTGER4, PTGER1, IL17A ESR1 93/4885AR 457/4885ESR2 22/4885
US-20080146532-A1 Utilizing such as 4-fluoro-17-ethynylandrost-5-ene-3-,7-,17-triol; pulmonary conditions, hyperglycemia, type 2 diabetes, insulin resistance HSD17B1, HSD17B11, HSD3B2 ESR1 96/4885AR 272/4885ESR2 25/4885
US-20080221074-A1 Drug Screen and Treatment Method HSD3B2, HSD17B2, HSD3B1 ESR1 59/4885AR 185/4885ESR2 28/4885
US-20080153797-A1 Drug Identification and Treatment Method PTGER4, PTGER1, IL17A ESR1 90/4885AR 450/4885ESR2 22/4885

“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.