jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of recombinant His6-tagged KDM4A (1 to 359 residues) (unknown origin) expressed in Escherichia coli BL21 cells using methylstat as substrate preincubated for 30 mins followed by substrate addition measured after 4 hrs by fluorescence polarization assay
- Assay organism: Homo sapiens
- Assay cell type: BL21
- Target name: Lysine-specific demethylase 4A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(/C=C/c2cc[n+](Cc3ccc(F)cc3)cc2)cc1.[I-]
- Properties:
- ChEMBL ID: CHEMBL3786265
- Molecule type: Small molecule
- Molecular weight: 460.33
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 7.12
- LogP: 1.4
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 520; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: Cc1ccc(N2N=C(C(=O)c3ccccc3)SC23SCC(=O)N3c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3786188
- Molecule type: Small molecule
- Molecular weight: 445.57
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 52.98
- LogP: 5.14
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FGFR4 V550M mutant (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
- Assay organism: Homo sapiens
- Target name: Fibroblast growth factor receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N
- Properties:
- ChEMBL ID: CHEMBL3908979
- Preferred name: FGF401
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 506.57
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 143.79
- LogP: 1.48
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.2; units nM; pChEMBL 8.28

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1cc(NC(=O)Nc2nc(C=O)c(CN3CCN(C)CC3=O)cc2OCCN2CCOCC2)ncc1C#N)c1c(Cl)cncc1Cl
- Properties:
- ChEMBL ID: CHEMBL5574272
- Molecular weight: 712.6
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 175.14
- LogP: 3.63
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human PC3 cells assessed as reduction in cell viability at 30 to 300 uM after 48 hrs under hypoxic condition by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(CCNC(=[Se])Nc2ccccc2F)cc1
- Properties:
- ChEMBL ID: CHEMBL4210025
- Molecule type: Small molecule
- Molecular weight: 400.34
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 84.22
- LogP: 0.97
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(CCNC(=[Se])Nc2ccc(I)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4214017
- Molecule type: Small molecule
- Molecular weight: 508.24
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 84.22
- LogP: 1.44
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Sporobolomyces salmonicolor SBUG 549
- Assay organism: Sporobolomyces salmonicolor
- Target name: Sporobolomyces salmonicolor
- Target type: ORGANISM
- Target organism: Sporobolomyces salmonicolor

## Reference Molecule A
- Canonical SMILES: O=C(OCc1ccccc1)[C@@H]1COC(c2ccccc2)=N1
- Properties:
- ChEMBL ID: CHEMBL1086710
- Molecule type: Small molecule
- Molecular weight: 281.31
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.89
- LogP: 2.58
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(OCc1ccccc1)c1coc(-c2ccccc2Cl)n1
- Properties:
- ChEMBL ID: CHEMBL1097137
- Molecule type: Small molecule
- Molecular weight: 313.74
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.33
- LogP: 4.35
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC-9 cells expressing EGFR Del19/T790M/C797S mutant assessed as inhibition of cell proliferation incubated for 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: PC-9
- Target name: PC-9
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3ccc4cc(C(=O)N(C)C)n(C(C)C)c4c3)n2)ccc1N1CCN(C(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL5618366
- Molecular weight: 612.75
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 98.63
- LogP: 5.92
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 251; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3ccc4cc(C(=O)NC)n(C(C)C)c4c3)n2)ccc1N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL5620032
- Molecular weight: 570.67
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 107.42
- LogP: 4.8
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Affinity benzodiazepine receptor as ability to displace [3H]flunitrazepam from binding to membrane preparations from rat cerebral cortex.
- Assay tissue: Cerebral cortex
- Target name: GABA-A receptor; anion channel
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCN(CCCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12
- Properties:
- ChEMBL ID: CHEMBL340752
- Molecule type: Small molecule
- Molecular weight: 397.95
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.61
- LogP: 5.63
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 91.2; units nM; pChEMBL 7.04

## Query Molecule B
- Canonical SMILES: CCCNC(=O)Cc1c(-c2ccccc2)nc2ccccn12
- Properties:
- ChEMBL ID: CHEMBL338633
- Molecule type: Small molecule
- Molecular weight: 293.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.4
- LogP: 3.07
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: TR-FRET Assay: The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Histidine-tagged BIR2 domain and BIR3 domain of XIAP against a set of 29 peptides synthesized based on sequences reported by Sweeny et al. (Biochemistry, 2006, 45, 14740 14748). The peptides were labeled with the fluorescent tags FITC or TAMRA and Kd values were determined by fluorescence polarization assay. The sequence AVPIAQKSEK was identified as optimal for using in an assay. The peptide sequence was derivatized with biotin to provide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA as the substrate for the TR-FRET assay. Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA, in the presence of 50 mM Tris-Cl, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/mL bovine serum albumin (BSA). Following a 45 mM incubation at 37 °C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1CNS(C)(=O)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3966589
- Molecule type: Small molecule
- Molecular weight: 411.53
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 120.5
- LogP: -0.36
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.24; units nM; pChEMBL 8.91; comment 399455

## Query Molecule B
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1CNC(=O)N(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3930156
- Molecule type: Small molecule
- Molecular weight: 404.52
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 106.67
- LogP: 0.36
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 8.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at NTR1 in human HT-29 cells assessed as increase in intracellular calcium concentration by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: Neurotensin receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL342252
- Molecule type: Protein
- Molecular weight: 817.01
- Heavy atoms: 58
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 10
- TPSA: 344.06
- LogP: -1.1
- Rotatable bonds: 24
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL445035
- Molecule type: Protein
- Molecular weight: 812.03
- Heavy atoms: 58
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 9
- TPSA: 303.74
- LogP: 0.54
- Rotatable bonds: 22
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human CCRF-CEM cells assessed as reduction in cell survival incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ncnc2c1ncn2Cc1ccccc1)c1cccc(-c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4568892
- Molecule type: Unknown
- Molecular weight: 405.46
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.7
- LogP: 4.79
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 76600; units nM; pChEMBL 4.12

## Query Molecule B
- Canonical SMILES: O=C(Nc1ncnc2ncn(Cc3ccccc3)c12)c1cccc(-c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4520491
- Molecule type: Unknown
- Molecular weight: 405.46
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.7
- LogP: 4.79
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of bovine cathepsin D.
- Target name: Cathepsin D
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CCC[C@@H](OP(=O)(CCCc1ccccc1)OCC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1
- Properties:
- ChEMBL ID: CHEMBL144812
- Molecule type: Small molecule
- Molecular weight: 537.68
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 105.09
- LogP: 5.62
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4150; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(CCCc1ccccc1)OCC
- Properties:
- ChEMBL ID: CHEMBL147879
- Molecule type: Small molecule
- Molecular weight: 622.83
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.96
- LogP: 7.18
- Rotatable bonds: 22
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at FLAG-tagged LPA5 receptor (unknown origin) expressed in rat B103 cells assessed as inhibition of LPA-induced intracellular calcium level up to 100 uM measured every 3.42 secs for 70 secs by Fura-2-AM dye based fluorescence assay
- Assay organism: Homo sapiens
- Target name: Lysophosphatidic acid receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc(F)c(F)c(F)c1Br)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4079588
- Molecule type: Small molecule
- Molecular weight: 548.16
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 4.45
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1cc(F)c(Cl)c(F)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4082022
- Molecule type: Small molecule
- Molecular weight: 485.72
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 4.2
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC in human HL60 cells assessed as increase in histone H3 acetylation at 10 and 100 uM after 24 hrs by Western blotting method
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(CCC)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(=O)C(CCC)CCC)[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL3337769
- Molecule type: Small molecule
- Molecular weight: 533.67
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 151.68
- LogP: 3.94
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCC(CCC)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL3337770
- Molecule type: Small molecule
- Molecular weight: 407.47
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 145.61
- LogP: 1.18
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx preincubated for 5 mins followed by allyl isothiocyanate challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Transient receptor potential cation channel subfamily A member 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCC/C=C1\OC(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL249592
- Preferred name: Z-butylidenephthalide
- Molecule type: Small molecule
- Molecular weight: 188.23
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 3
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44500; units nM; pChEMBL 4.35

## Query Molecule B
- Canonical SMILES: C=C1OC(=O)c2cc(C)c(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL2430161
- Molecule type: Small molecule
- Molecular weight: 194.62
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 2.79
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 4.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility of the compound in L929 cell culture medium
- Assay cell type: L929
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: C[C@H](CCC(O)(P(=O)([O-])O)P(=O)([O-])O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL2023767
- Molecule type: Small molecule
- Molecular weight: 582.52
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 181.41
- LogP: -3.86
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: soluble label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text Insoluble

## Query Molecule B
- Canonical SMILES: C[C@H](CCC(O)(P(=O)([O-])O)P(=O)([O-])O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL2023290
- Molecule type: Small molecule
- Molecular weight: 598.52
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 201.64
- LogP: -4.89
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0