SCHEMBL2233173

SCHEMBL2233173

C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CCN(C)C)[C@H](O)[C@@]2(C)O1

nearest known ligand 0.86

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPK1 P28482 5/20 0.86
CYP3A4 P08684 4/20 0.86
TSHR P16473 3/20 0.86
NR1I2 O75469 2/20 0.86
ADRA1A P35348 2/20 0.86
CYP2C19 P33261 2/20 0.86
KMT2A Q03164 2/20 0.86
MLNR O43193 1/20 0.86
KCNH2 Q12809 1/20 0.86
MEN1 O00255 1/20 0.86
ALDH1A1 P00352 1/20 0.86
CYP2C9 P11712 1/20 0.86
ADCY1 Q08828 14/20 0.78
GMNN O75496 1/20 0.63
BLM P54132 1/20 0.63
PMP22 Q01453 1/20 0.63
NPSR1 Q6W5P4 1/20 0.63
CYP2D6 P10635 1/20 0.63
NFKB1 P19838 1/20 0.63
HIF1A Q16665 1/20 0.63

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
SCHEMBL23659154 0.93 MAPK1 (1.00) MAPK1CYP3A4TSHRNR1I2ADRA1A
SCHEMBL20034151 0.93 MAPK1 (1.00) MAPK1CYP3A4TSHRNR1I2ADRA1A
SCHEMBL219972 0.93 MAPK1 (1.00) MAPK1CYP3A4TSHRNR1I2ADRA1A
SCHEMBL29397687 0.93 MAPK1 (1.00) MAPK1CYP3A4TSHRNR1I2ADRA1A
Hydrochloric Acid SCHEMBL2230892 0.92 MAPK1 (0.98) MAPK1CYP3A4TSHRNR1I2ADRA1A
Hydrochloric Acid SCHEMBL1651080 0.91 MAPK1 (0.97) MAPK1CYP3A4TSHRNR1I2ADRA1A
SCHEMBL10584294 0.91 MAPK1 (0.80) MAPK1CYP3A4TSHRNR1I2ADRA1A
SCHEMBL7296382 0.90 MAPK1 (0.84) MAPK1CYP3A4TSHRNR1I2ADRA1A
SCHEMBL7298484 0.90 MAPK1 (0.84) MAPK1CYP3A4TSHRNR1I2ADRA1A
SCHEMBL11538072 0.90 ADCY1 (0.77) MAPK1CYP3A4TSHRNR1I2ADRA1A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140128399-A1 METHODS AND COMPOSITIONS FOR TREATING URINARY TRACT INFECTIONS USING AGENTS THAT MIMIC OR ELEVATE CYCLIC AMP DUKE UNIVERSITY (US) 2014-05-08 US disclosed
US-20110171195-A1 METHODS AND COMPOSITIONS FOR TREATING URINARY TRACT INFECTIONS USING AGENTS THAT MIMIC OR ELEVATE CYCLIC AMP DUKE UNIVERSITY (US) 2011-07-14 US disclosed
US-5268471-A Removing 1,9-O-isopropylidene protecting group HOECHST AKTIENGESELLSCHAFT (DE) 1993-12-07 US disclosed
EP-0468444-A1 Process for the preparation of 6-acyl, 7-acyl and 6,7-diacyl analogues of forskolin and intermediates thereof HOECHST AKTIENGESELLSCHAFT (DE) 1992-01-29 EP 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-20110171195-A1 METHODS AND COMPOSITIONS FOR TREATING URINARY TRACT INFECTIONS USING AGENTS THAT MIMIC OR ELEVATE CYCLIC AMP PDE7A, PDE8A, PDE8B MAPK1 2510/4885CYP3A4 1974/4885TSHR 4054/4885
US-20140128399-A1 METHODS AND COMPOSITIONS FOR TREATING URINARY TRACT INFECTIONS USING AGENTS THAT MIMIC OR ELEVATE CYCLIC AMP PDE7A, PDE8A, PDE8B MAPK1 2510/4885CYP3A4 1974/4885TSHR 4054/4885

“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.