SCHEMBL101985

SCHEMBL101985

CC(C)(C)CC1CCC(CO)CC1

nearest known ligand 0.47

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
THRA P10827 1/20 0.47
THRB P10828 1/20 0.47
ESR1 P03372 6/20 0.35
ESR2 Q92731 6/20 0.35
CYP3A4 P08684 2/20 0.35
CYP2C9 P11712 2/20 0.35
NR1H2 P55055 1/20 0.33
ALDH1A1 P00352 1/20 0.32
CYP2D6 P10635 1/20 0.31
APLNR P35414 1/20 0.31
EPHX2 P34913 1/20 0.30

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
SCHEMBL7155825 0.85
SCHEMBL23514445 0.84 THRA (0.35) THRATHRBESR1ESR2CYP3A4
SCHEMBL13143520 0.84 THRA (0.39) THRATHRBNR1H2ALDH1A1EPHX2
Methyl Alcohol SCHEMBL28141572 0.78
SCHEMBL27912 0.78 ESR2 (0.46) ESR1ESR2CYP3A4CYP2C9CYP2D6
SCHEMBL4610 0.78
SCHEMBL2267415 0.78 ESR2 (0.46) ESR1ESR2CYP3A4CYP2C9CYP2D6
SCHEMBL130642 0.78 ESR2 (0.46) ESR1ESR2CYP3A4CYP2C9CYP2D6
SCHEMBL1316560 0.78 ESR2 (0.46) ESR1ESR2CYP3A4CYP2C9CYP2D6
SCHEMBL297828 0.78 ESR2 (0.46) ESR1ESR2CYP3A4CYP2C9CYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170182168-A1 COMPOSITIONS OF A POLYORTHOESTER AND AN APROTIC SOLVENT HERCULES CAPITAL, INC., AS AGENT 2017-06-29 US disclosed
US-20170002014-A1 SUBSTITUTED IMIDAZO[1,2-B]PYRIDAZINES AS PROTEIN KINASE INHIBITORS SUMITOMO PHARMA AMERICA, INC. 2017-01-05 US disclosed
US-9416132-B2 Substituted imidazo[1,2-b]pyridazines as protein kinase inhibitors TOLERO PHARMACEUTICALS, INC. (US) 2016-08-16 US disclosed
US-20140329807-A1 HETEROCYCLIC PROTEIN KINASE INHIBITORS TOLERO PHARMACEUTICALS, INC. (US) 2014-11-06 US disclosed
US-20120058997-A1 IMIDAZO[1,2-B]PYRIDAZINE AND PYRAZOLO[1,5-A]PYRIMIDINE DERIVATIVES AND THEIR USE AS PROTEIN KINASE INHIBITORS SUPERGEN, INC. (US) 2012-03-08 US disclosed
US-20100228015-A1 PRODRUG DERIVATIVES OF ACIDS USING ALCOHOLS WITH HOMOTOPIC HYDROXY GROUPS AND METHODS FOR THEIR PREPARATION AND USE DELONG MITCHELL A 2010-09-09 US disclosed
US-20100228015-A1 PRODRUG DERIVATIVES OF ACIDS USING ALCOHOLS WITH HOMOTOPIC HYDROXY GROUPS AND METHODS FOR THEIR PREPARATION AND USE DELONG MITCHELL A 2010-09-09 US disclosed
US-20070254920-A1 Prodrug derivatives of acids using alcohols with homotopic hydroxy groups and methods for their preparation and use AERIE PHARMACEUTICALS, INC. (US) 2007-11-01 US disclosed
US-20070254920-A1 Prodrug derivatives of acids using alcohols with homotopic hydroxy groups and methods for their preparation and use AERIE PHARMACEUTICALS, INC. (US) 2007-11-01 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 (6 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-20120058997-A1 IMIDAZO[1,2-B]PYRIDAZINE AND PYRAZOLO[1,5-A]PYRIMIDINE DERIVATIVES AND THEIR USE AS PROTEIN KINASE INHIBITORS PIM1, PIM2, PIM3 THRA 1514/4885THRB 1462/4885ESR1 2243/4885
US-20070254920-A1 Prodrug derivatives of acids using alcohols with homotopic hydroxy groups and methods for their preparation and use HCAR1, HCAR2, PAICS THRA 1091/4885THRB 1067/4885ESR1 1427/4885
US-20140329807-A1 HETEROCYCLIC PROTEIN KINASE INHIBITORS PIM1, PIM2, PIM3 THRA 1257/4885THRB 1215/4885ESR1 2984/4885
US-20100228015-A1 PRODRUG DERIVATIVES OF ACIDS USING ALCOHOLS WITH HOMOTOPIC HYDROXY GROUPS AND METHODS FOR THEIR PREPARATION AND USE HCAR1, HCAR2, PAICS THRA 1091/4885THRB 1067/4885ESR1 1427/4885
US-20170002014-A1 SUBSTITUTED IMIDAZO[1,2-B]PYRIDAZINES AS PROTEIN KINASE INHIBITORS PIM1, PIM2, PIM3 THRA 890/4885THRB 703/4885ESR1 2832/4885
US-20170182168-A1 COMPOSITIONS OF A POLYORTHOESTER AND AN APROTIC SOLVENT OGFR, EPHA2, EPHA6 THRA 1805/4885THRB 2564/4885ESR1 216/4885

“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.