SCHEMBL683659

SCHEMBL683659

CC(=O)[C@H](CN)c1ccc(Br)c(F)c1

nearest known ligand 0.37

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
KIF11 P52732 1/20 0.37
ROCK2 O75116 1/20 0.37
AKR1C3 P42330 6/20 0.36
AKR1C2 P52895 6/20 0.36
ESR1 P03372 1/20 0.35
ESR2 Q92731 1/20 0.35
SLC6A4 P31645 2/20 0.34
IDO1 P14902 1/20 0.34
AKR1B10 O60218 1/20 0.33
AKR1C4 P17516 1/20 0.33
AKR1C1 Q04828 1/20 0.33
ADRB2 P07550 1/20 0.32
KDM1A O60341 1/20 0.32
RCOR1 Q9UKL0 1/20 0.32

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
SCHEMBL2738511 0.86 KIF11 (0.41) KIF11ROCK2AKR1C3AKR1C2SLC6A4
SCHEMBL681023 0.85 ROCK2 (0.36) KIF11ROCK2AKR1C3AKR1C2SLC6A4
SCHEMBL16151947 0.83 LMNA (0.45) ROCK2AKR1C3AKR1C2AKR1B10AKR1C4
SCHEMBL680182 0.82 ADRB2 (0.33) KIF11ROCK2AKR1C3AKR1C2SLC6A4
SCHEMBL12188391 0.81 FFAR1 (0.41) ROCK2AKR1C3AKR1C2AKR1B10AKR1C4
SCHEMBL12188347 0.80 ADRB2 (0.41) ADRB2
SCHEMBL684236 0.80 ADRB2 (0.41) ADRB2
SCHEMBL16149256 0.76 GABBR2 (0.46) ROCK2ESR1ESR2
SCHEMBL684580 0.76 CYP1A2 (0.48) ESR1ESR2
SCHEMBL20943248 0.76 AKR1C3 (0.59) AKR1C3AKR1C2AKR1B10AKR1C4AKR1C1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160235754-A1 HYDROXYLATED AND METHOXYLATED PYRIMIDYL CYCLOPENTANES AS AKT PROTEIN KINASE INHIBITORS ARRAY BIOPHARMA INC. (US) 2016-08-18 US disclosed
US-9359340-B2 Hydroxylated and methoxylated pyrimidyl cyclopentanes as Akt protein kinase inhibitors ARRAY BIOPHARMA INC. (US) 2016-06-07 US disclosed
US-20160152606-A9 HYDROXYLATED AND METHOXYLATED PYRIMIDYL CYCLOPENTANES AS AKT PROTEIN KINASE INHIBITORS GENENTECH, INC. 2016-06-02 US disclosed
US-20140349997-A1 HYDROXYLATED AND METHOXYLATED PYRIMIDYL CYCLOPENTANES AS AKT PROTEIN KINASE INHIBITORS ARRAY BIOPHARMA INC (US) 2014-11-27 US disclosed
US-8853199-B2 Hydroxylated and methoxylated pyrimidyl cyclopentanes as AKT protein kinase inhibitors ARRAY BIOPHARMA, INC. (US) 2014-10-07 US disclosed
US-20120232055-A1 HYDROXYLATED AND METHOXYLATED PYRIMIDYL CYCLOPENTANES AS AKT PROTEIN KINASE INHIBITORS GENENTECH, INC. (US) 2012-09-13 US disclosed
US-8063050-B2 Hydroxylated and methoxylated pyrimidyl cyclopentanes as AKT protein kinase inhibitors ARRAY BIOPHARMA INC. (US) 2011-11-22 US disclosed
US-20080051399-A1 HYDROXYLATED AND METHOXYLATED PYRIMIDYL CYCLOPENTANES AS AKT PROTEIN KINASE INHIBITORS ARRAY BIOPHARMA INC. 2008-02-28 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 (5 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-20160235754-A1 HYDROXYLATED AND METHOXYLATED PYRIMIDYL CYCLOPENTANES AS AKT PROTEIN KINASE INHIBITORS AKT1, AKT2, AKT3 KIF11 2855/4885ROCK2 326/4885AKR1C3 963/4885
US-20080051399-A1 HYDROXYLATED AND METHOXYLATED PYRIMIDYL CYCLOPENTANES AS AKT PROTEIN KINASE INHIBITORS AKT1, AKT2, AKT1S1 KIF11 2824/4885ROCK2 366/4885AKR1C3 875/4885
US-20140349997-A1 HYDROXYLATED AND METHOXYLATED PYRIMIDYL CYCLOPENTANES AS AKT PROTEIN KINASE INHIBITORS AKT1, AKT2, AKT1S1 KIF11 2824/4885ROCK2 366/4885AKR1C3 875/4885
US-20160152606-A9 HYDROXYLATED AND METHOXYLATED PYRIMIDYL CYCLOPENTANES AS AKT PROTEIN KINASE INHIBITORS AKT1, AKT2, AKT1S1 KIF11 2824/4885ROCK2 366/4885AKR1C3 875/4885
US-20120232055-A1 HYDROXYLATED AND METHOXYLATED PYRIMIDYL CYCLOPENTANES AS AKT PROTEIN KINASE INHIBITORS AKT1, AKT2, AKT1S1 KIF11 2824/4885ROCK2 366/4885AKR1C3 875/4885

“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.