SCHEMBL29317652

SCHEMBL29317652

N[C@H]1C[C@@H](C(=O)O)CCC1=C(F)F

nearest known ligand 0.68

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ABAT P80404 3/20 0.68
OAT P04181 1/20 0.49
GABRR1 P24046 2/20 0.40
GABRP O00591 2/20 0.38
GABRD O14764 2/20 0.38
GABRA1 P14867 2/20 0.38
GABRB1 P18505 2/20 0.38
GABRG2 P18507 2/20 0.38
GABRB3 P28472 2/20 0.38
GABRA5 P31644 2/20 0.38
GABRA3 P34903 2/20 0.38
GABRA2 P47869 2/20 0.38
GABRB2 P47870 2/20 0.38
GABRA4 P48169 2/20 0.38
GABRE P78334 2/20 0.38
GABRA6 Q16445 2/20 0.38
GABRG1 Q8N1C3 2/20 0.38
GABRG3 Q99928 2/20 0.38
GABRQ Q9UN88 2/20 0.38
AKR1C3 P42330 1/20 0.33

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
SCHEMBL29318645 1.00 ABAT (0.68) ABATOATGABRR1GABRPGABRD
SCHEMBL29276849 1.00 ABAT (0.68) ABATOATGABRR1GABRPGABRD
Cpp-115 Free Base SCHEMBL21404893 0.81 ABAT (1.00) ABATOATGABRR1PLGPLAT
Cpp-115 Free Base SCHEMBL2411394 0.81 ABAT (1.00) ABATOATGABRR1PLGPLAT
Cpp-115 Free Base SCHEMBL2408171 0.81 ABAT (1.00) ABATOATGABRR1PLGPLAT
Cpp-115 Free Base SCHEMBL2407298 0.81 ABAT (1.00) ABATOATGABRR1PLGPLAT
Cpp-115 Free Base SCHEMBL12258069 0.81 ABAT (1.00) ABATOATGABRR1PLGPLAT
Cpp-115 Free Base SCHEMBL15142226 0.79 ABAT (0.96) ABATOATGABRR1PLGPLAT
Cpp-115 Free Base SCHEMBL14687433 0.79 ABAT (0.96) ABATOATGABRR1PLGPLAT
SCHEMBL23772208 0.75 GABRR1 (0.44) ABATOATGABRR1GABRPGABRD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20240239738-A1 (S)-3-AMINO-4-(DIFLUOROMETHYLENE)CYCLOHEXENE AND CYCLOHEXANE CARBOXYLIC ACID AND USES THEREOF AS SELECTIVE INACTIVATORS OF HUMAN ORNITHINE AMINOTRANSFERASE (hOAT) NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2024-07-18 US disclosed
US-20240239738-A1 (S)-3-AMINO-4-(DIFLUOROMETHYLENE)CYCLOHEXENE AND CYCLOHEXANE CARBOXYLIC ACID AND USES THEREOF AS SELECTIVE INACTIVATORS OF HUMAN ORNITHINE AMINOTRANSFERASE (hOAT) NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2024-07-18 US disclosed
WO-2022217063-A1 (S)-3-AMINO-4-(DIFLUOROMETHYLENE)CYCLOHEXENE AND CYCLOHEXANE CARBOXYLIC ACID AND USES THEREOF AS SELECTIVE INACTIVATORS OF HUMAN ORNITHINE AMINOTRANSFERASE (HOAT) NORTHWESTERN UNIVERSITY (US) 2022-10-13 WO 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 (1 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-20240239738-A1 (S)-3-AMINO-4-(DIFLUOROMETHYLENE)CYCLOHEXENE AND CYCLOHEXANE CARBOXYLIC ACID AND USES THEREOF AS SELECTIVE INACTIVATORS OF HUMAN ORNITHINE AMINOTRANSFERASE (hOAT) AADAT, DLAT, OAT ABAT 14/4885OAT 3/4885GABRR1 3246/4885

“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.