SCHEMBL23178985

SCHEMBL23178985

CC(C)(C)c1cccc2cccc(C#N)c12

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA2 P00918 2/20 0.39
CA1 P00915 1/20 0.39
TSHR P16473 3/20 0.38
NAMPT P43490 1/20 0.37
HTT P42858 2/20 0.37
MAP2K1 Q02750 1/20 0.35
GABRA1 P14867 1/20 0.34
GABRB2 P47870 1/20 0.34
ALDH1A1 P00352 4/20 0.33
TDP1 Q9NUW8 1/20 0.33
SLC22A12 Q96S37 1/20 0.33
ALOX12 P18054 1/20 0.33
KDM4E B2RXH2 1/20 0.33
GAA P10253 1/20 0.33
MAPT P10636 1/20 0.33
CYP1A1 P04798 1/20 0.32
CYP1A2 P05177 1/20 0.32
CYP3A4 P08684 1/20 0.32
HPGD P15428 1/20 0.32
CYP1B1 Q16678 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
SCHEMBL26058916 0.80 NAMPT (0.41) CA2CA1NAMPTHTTGABRA1
SCHEMBL25673267 0.79 CA2 (0.52) CA2TSHRGABRA1GABRB2ALDH1A1
SCHEMBL819594 0.79 CA1 (0.50) CA2CA1TSHRHTTMAP2K1
SCHEMBL29973162 0.79 CA1 (0.50) CA2CA1TSHRHTTMAP2K1
SCHEMBL179312 0.77 TSHR (0.50) CA2CA1TSHRNAMPTHTT
SCHEMBL10338061 0.77 TSHR (0.50) CA2CA1TSHRHTTMAP2K1
Hydrogen Sulfide SCHEMBL29288364 0.77 CA1 (0.48) CA2CA1TSHRHTTMAP2K1
SCHEMBL13209347 0.76 CA2 (0.41) CA2CA1TSHRNAMPTHTT
SCHEMBL11955160 0.76 TSHR (0.45) CA2TSHRNAMPTHTTGABRA1
SCHEMBL1395550 0.76 CA2 (0.41) CA2CA1TSHRNAMPTHTT

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-12030884-B2 Pyrazoloquinoline KRAS inhibitors INCYTE CORPORATION (US) 2024-07-09 US disclosed
US-20240067662-A1 KRAS INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2024-02-29 US disclosed
US-20240067662-A1 KRAS INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2024-02-29 US disclosed
US-20230357233-A1 HETEROARYL COMPOUNDS, PREPARATION METHODS AND USES THEREOF InventisBio Co., Ltd. (CN) 2023-11-09 US disclosed
US-20230242544-A1 QUINAZOLINE COMPOUNDS, PREPARATION METHODS AND USES THEREOF InventisBio Co., Ltd. (CN) 2023-08-03 US disclosed
US-20230226040-A1 COMBINATION THERAPY COMPRISING AN FGFR INHIBITOR AND A KRAS INHIBITOR INCYTE CORPORATION 2023-07-20 US disclosed
US-20230143938-A1 PYRAZOLOQUINOLINE KRAS INHIBITORS INCYTE CORPORATION 2023-05-11 US disclosed
US-20210094919-A1 KRAS MUTANT PROTEIN INHIBITORS JACOBIO PHARMACEUTICALS CO., LTD. 2021-04-01 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 (7 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-20230143938-A1 PYRAZOLOQUINOLINE KRAS INHIBITORS KRAS, NRAS, HRAS CA2 3724/4885CA1 4281/4885TSHR 4583/4885
US-20230242544-A1 QUINAZOLINE COMPOUNDS, PREPARATION METHODS AND USES THEREOF KRAS, NRAS, HRAS CA2 2485/4885CA1 2663/4885TSHR 4045/4885
US-20230226040-A1 COMBINATION THERAPY COMPRISING AN FGFR INHIBITOR AND A KRAS INHIBITOR KRAS, FGFR2, FGFR3 CA2 3719/4885CA1 4563/4885TSHR 3385/4885
US-12030884-B2 Pyrazoloquinoline KRAS inhibitors KRAS, NRAS, HRAS CA2 3724/4885CA1 4281/4885TSHR 4583/4885
US-20240067662-A1 KRAS INHIBITORS KRAS, NRAS, HRAS CA2 3406/4885CA1 4463/4885TSHR 3876/4885
US-20230357233-A1 HETEROARYL COMPOUNDS, PREPARATION METHODS AND USES THEREOF KRAS, NRAS, HRAS CA2 3488/4885CA1 3455/4885TSHR 3862/4885
US-20210094919-A1 KRAS MUTANT PROTEIN INHIBITORS KRAS, NRAS, APC CA2 3517/4885CA1 4041/4885TSHR 4140/4885

“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.