SCHEMBL23630197

CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O.CS(=O)(=O)O

nearest known ligand 0.62

Known targets — ChEMBL curated mechanism

ABL1 ADRA1A ADRA1B ADRA1D ADRA2A ADRA2B ADRA2C ADRB2 AGTR1 BCL2 BCL2A1 BCL2L1 BCL2L10 BCL2L2 BCR BRAF CHRM1 CHRNA10 CHRNA9 DRD1 DRD2 DRD3 DRD4 DRD5 EGFR F2 FLT1 FLT4 GCK GHSR GNRHR GRIN1 GRIN2A GRIN2B GRIN2C GRIN2D GRIN3A GRIN3B HTR1A HTR1B HTR1D HTR2A HTR2C HTR3A IDH2 KDR KIT MAOB MCL1 MTTP P P4HB PDGFRB PIK3CA PIK3CB PIK3CD PIK3CG PIK3R1 PIK3R2 PIK3R3 PIK3R5 PIKFYVE ROCK1 ROCK2 SLC18A2 SLC6A2 SLC6A3 SLC6A4 TACR1 TUBA1A TUBA1B TUBA1C TUBA3C TUBA3E TUBA4A TUBB TUBB1 TUBB2A TUBB2B TUBB3 TUBB4A TUBB4B TUBB6 TUBB8 gyrA gyrB parC parE pol

The experimentally established mechanism targets of None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 8)

	gene	UniProt	supporting neighbours	confidence
▸	F2 known ✓	P00734	4/20	0.61

▸	NMUR2	Q9GZQ4	5/20	0.62

▸	NMUR1	Q9HB89	5/20	0.62

▸	NPY1R	P25929	4/20	0.58

▸	NPY2R	P49146	4/20	0.58

▸	NPY4R	P50391	3/20	0.58

▸	NPY5R	Q15761	3/20	0.58

▸	OPRD1	P41143	1/20	0.57

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.

Compound	similarity	top predicted	shared targets
SCHEMBL29389211	0.98	NMUR2 (0.64)	NMUR2NMUR1F2NPY1RNPY2R
SCHEMBL25739	0.98	NMUR2 (0.64)	NMUR2NMUR1F2NPY1RNPY2R
SCHEMBL23278082	0.98	NMUR2 (0.64)	NMUR2NMUR1F2NPY1RNPY2R
Acetic Acid SCHEMBL2037978	0.97	NMUR2 (0.63)	NMUR2NMUR1F2NPY1RNPY2R
SCHEMBL28366588	0.97	NMUR2 (0.65)	NMUR2NMUR1F2NPY1RNPY2R
SCHEMBL30753221	0.97	NMUR2 (0.61)	NMUR2NMUR1F2NPY1RNPY2R
Trifluoroacetic Acid SCHEMBL4139781	0.96	NMUR2 (0.61)	NMUR2NMUR1F2NPY1RNPY2R
Trifluoroacetic Acid SCHEMBL2034151	0.96	NMUR2 (0.61)	NMUR2NMUR1F2NPY1RNPY2R
Trifluoroacetic Acid SCHEMBL29454826	0.96	NMUR2 (0.61)	NMUR2NMUR1F2NPY1RNPY2R
Trifluoroacetic Acid SCHEMBL16029740	0.95	NMUR2 (0.61)	NMUR2NMUR1F2NPY1RNPY2R

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

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
EP-3846778-A1	ORAL FILM COMPOSITIONS AND DOSAGE FORMS HAVING PRECISE ACTIVE DISSOLUTION PROFILES	Aquestive Therapeutics, Inc. (US)	2021-07-14	—	—	EP	disclosed