Known targets — ChEMBL curated mechanism
ABCC8ACEADORA1ADORA2AADORA2BADORA3ALDH5A1ALOX5ALOX5APATP4AATP4BBRAFCA1CA12CA2CA4CYSLTR1DHFRDPEP1EDNRAEDNRBESR2F10FDPSFGF1GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGARTGNRHRGSC1HMGCRIMPDH1IMPDH2KCNJ11LY96NOD2NR3C1NS3NS4ANS5bP2RY1P2RY12P2RY2P2RY4P2RY6PBP2XPDE3APDE3BPDE4APDE4BPDE4CPDE4DPDK1PDK2PDK3PDK4PPARGPPATPTGIRPTGS1PTGS2RAF1RYR1RYR3SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASERPINC1SLC12A1SLC12A3SYKTHRATHRBTLR3TLR4TLR9TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYMSVKORC1XDHblablaIMP-1blaOXA-33blaOXA-58blaT-3blaT-4blaT-5blaT-6dacAdacBdacCfolAfolPfolP1ftsIfusAgaggyrAgyrBmecAmrcAmrcBmrdApbp1apbp1bpbp2pbp2apbp2bpbp3pbp4pbpApbpBpbpCpbpFpolponBrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpoArpoBrpoCrpoZrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
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 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CA1 known ✓ | P00915 | 5/20 | 0.47 |
| ▸ | CA2 known ✓ | P00918 | 5/20 | 0.47 |
| ▸ | CA12 known ✓ | O43570 | 2/20 | 0.42 |
| ▸ | CA4 known ✓ | P22748 | 2/20 | 0.42 |
| ▸ | PTGS2 known ✓ | P35354 | 1/20 | 0.40 |
| ▸ | TSHR | P16473 | 2/20 | 0.43 |
| ▸ | HTT | P42858 | 2/20 | 0.43 |
| ▸ | APOBEC3A | P31941 | 1/20 | 0.43 |
| ▸ | APOBEC3G | Q9HC16 | 1/20 | 0.43 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.43 |
| ▸ | CA6 | P23280 | 2/20 | 0.42 |
| ▸ | CA7 | P43166 | 2/20 | 0.42 |
| ▸ | CA9 | Q16790 | 2/20 | 0.42 |
| ▸ | CA14 | Q9ULX7 | 2/20 | 0.42 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.42 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.42 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.42 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.42 |
| ▸ | CA3 | P07451 | 1/20 | 0.42 |
| ▸ | PKM | P14618 | 1/20 | 0.42 |
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 | |
|---|---|---|---|---|
| 3,4,5-Trimethoxybenzoic Acid SCHEMBL11023599 | 0.82 | TUBB4A (0.53) | CA1CA2TSHRHTTAPOBEC3A | |
| Syringic Acid SCHEMBL7700213 | 0.82 | PKM (0.64) | CA1CA2TSHRHTTALDH1A1 | |
| SCHEMBL2389998 | 0.79 | LMNA (0.67) | CA1CA2TSHRHTTAPOBEC3A | |
| SCHEMBL976822 | 0.79 | CA12 (0.67) | CA1CA2TSHRHTTAPOBEC3A | |
| 3,4,5-Trimethoxybenzoic Acid SCHEMBL10838605 | 0.78 | TUBB4A (0.53) | TSHRHTTAPOBEC3AAPOBEC3GALDH1A1 | |
| SCHEMBL985988 | 0.78 | TSHR (0.44) | CA1CA2TSHRHTTAPOBEC3A | |
| 3,4,5-Trimethoxybenzoic Acid SCHEMBL9739811 | 0.78 | TUBB4A (0.53) | TSHRHTTAPOBEC3AAPOBEC3GALDH1A1 | |
| SCHEMBL1612307 | 0.78 | TSHR (0.68) | CA1CA2TSHRHTTAPOBEC3A | |
| SCHEMBL731344 | 0.78 | MAPT (0.53) | CA1CA2TSHRHTTAPOBEC3A | |
| Veratric Acid SCHEMBL9513119 | 0.76 | TSHR (0.68) | CA1CA2TSHRALDH1A1CA12 |
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 |
|---|---|---|---|---|---|---|---|
| CN-112321416-A | Method for synthesizing bromocriptine intermediate 4-bromo-3, 5-dimethoxybenzoic acid | 李小军 | 2021-02-05 | — | — | CN | claimed |
| CN-112321416-A | Method for synthesizing bromocriptine intermediate 4-bromo-3, 5-dimethoxybenzoic acid | 李小军 | 2021-02-05 | — | — | CN | disclosed |