Known targets — ChEMBL curated mechanism
ABL1ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB2AGTR1BCL2BCL2A1BCL2L1BCL2L10BCL2L2BCRBRAFCHRM1CHRNA10CHRNA9DRD1DRD2DRD3DRD4DRD5EGFRF2FLT1FLT4GCKGHSRGNRHRGRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BHTR1AHTR1BHTR1DHTR2AHTR2CHTR3AIDH2KDRKITMAOBMCL1MTTPPP4HBPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PIKFYVEROCK1ROCK2SLC18A2SLC6A2SLC6A3SLC6A4TACR1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8gyrAgyrBparCparEpol
The experimentally established mechanism targets of Isopropylamine. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CA2 | P00918 | 4/20 | 0.41 |
| ▸ | CA1 | P00915 | 4/20 | 0.40 |
| ▸ | CA9 | Q16790 | 3/20 | 0.40 |
| ▸ | CA5A | P35218 | 2/20 | 0.40 |
| ▸ | CA5B | Q9Y2D0 | 2/20 | 0.40 |
| ▸ | TSHR | P16473 | 1/20 | 0.40 |
| ▸ | NT5E | P21589 | 1/20 | 0.40 |
| ▸ | CA4 | P22748 | 1/20 | 0.40 |
| ▸ | CA6 | P23280 | 1/20 | 0.40 |
| ▸ | CA7 | P43166 | 1/20 | 0.40 |
| ▸ | TP53 | P04637 | 1/20 | 0.40 |
| ▸ | KDM4E | B2RXH2 | 2/20 | 0.36 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.36 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.35 |
| ▸ | GRIA1 | P42261 | 3/20 | 0.33 |
| ▸ | FABP3 | P05413 | 1/20 | 0.33 |
| ▸ | FABP4 | P15090 | 1/20 | 0.33 |
| ▸ | FABP5 | Q01469 | 1/20 | 0.33 |
| ▸ | PMP22 | Q01453 | 1/20 | 0.33 |
| ▸ | CA12 | O43570 | 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.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| SCHEMBL1833267 | 0.89 | — | — | |
| Sulfuric Acid SCHEMBL833019 | 0.88 | CA5A (0.50) | CA2CA1CA9CA5ACA5B | |
| Sulfuric Acid SCHEMBL833021 | 0.88 | — | — | |
| SCHEMBL11026622 | 0.86 | TP53 (0.37) | CA2CA1CA9CA5ACA5B | |
| Sulfuric Acid SCHEMBL3831289 | 0.85 | CA5A (0.46) | CA2CA1CA9CA5ACA5B | |
| Sulfuric Acid SCHEMBL16344130 | 0.85 | CA5A (0.46) | CA2CA1CA9CA5ACA5B | |
| Sulfamate SCHEMBL27711106 | 0.85 | — | — | |
| Sulfuric Acid SCHEMBL28586066 | 0.85 | CA5A (0.46) | CA2CA1CA9CA5ACA5B | |
| SCHEMBL11137444 | 0.83 | TP53 (0.36) | CA2CA1CA9CA5ACA5B | |
| Thiosulfuric Acid SCHEMBL11146632 | 0.81 | — | — |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-9441254-B2 | Process for the preparation of an intermediate for an orexin receptor antagonist | MERCK SHARP & DOHME CORP. (US) | 2016-09-13 | — | — | US | disclosed |
| US-20150284753-A1 | PROCESS FOR THE PREPARATION OF AN INTERMEDIATE FOR AN OREXIN RECEPTOR ANTAGONISTS | MERCK SHARP & DOHME LLC | 2015-10-08 | — | — | US | disclosed |