jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 15-cis-phytoene desaturase
- Target type: SINGLE PROTEIN
- Target organism: Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)

## Reference Molecule A
- Canonical SMILES: CCC(COc1cccc(Br)c1)OC(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2272989
- Molecule type: Small molecule
- Molecular weight: 378.27
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 4.53
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 79.43; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: O=C1NCCOC1Sc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL2270629
- Molecule type: Small molecule
- Molecular weight: 277.27
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.33
- LogP: 2.27
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 12.28; units nM; pChEMBL 7.91

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against Homo sapiens (human) SGC7901 cells after 72 hr by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SGC-7901
- Target name: SGC-7901
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(=O)c2ccccc2O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL143265
- Molecule type: Small molecule
- Molecular weight: 284.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 3.31
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.68

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL277300
- Molecule type: Small molecule
- Molecular weight: 311.38
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 3.67
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]CLC binding to bovine brain tubulin measured after 120 mins in presence of GTP by scintillation counting method
- Assay organism: Bos taurus
- Target name: Tubulin
- Target type: PROTEIN FAMILY
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1096380
- Preferred name: PLINABULIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 336.4
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 94.4
- LogP: 0.74
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Heart
- Target type: TISSUE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)N(CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4076953
- Molecule type: Small molecule
- Molecular weight: 2188.42
- Heavy atoms: 151
- Hydrogen bond donors: 33
- Hydrogen bond acceptors: 27
- TPSA: 906.22
- LogP: -6.72
- Rotatable bonds: 68
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## 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
- type Activity; comment Active
- type Activity; comment Active
- 1 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](N)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL594774
- Molecule type: Small molecule
- Molecular weight: 294.31
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 122.55
- LogP: -1.53
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to CM5 sensor chip immobilized recombinant human AChE assessed as dissociation constant at 298.15 K by surface plasmon resonance assay
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3cccc(F)c3)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL4853698
- Molecule type: Unknown
- Molecular weight: 415.48
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 4.59
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 5.02; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3ccccc3F)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL4859647
- Molecule type: Unknown
- Molecular weight: 415.48
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 4.59
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 8.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cardioprotective effect in Langendorff perfused isolated rat hearts assessed as reduction in ischemic injury
- Assay organism: Rattus norvegicus
- Assay tissue: Heart
- Target name: Heart
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(CN2CC3(CC(C)(C)Oc4ccccc43)OC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL583962
- Molecule type: Small molecule
- Molecular weight: 380.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.87
- LogP: 4.05
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.87

## 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: COc1ccccc1CN1CC2(CC(C)(C)Oc3ccc(Br)cc32)OCC1=O
- Properties:
- ChEMBL ID: CHEMBL457652
- Molecule type: Small molecule
- Molecular weight: 446.34
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48
- LogP: 4.27
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human cytosolic CA 2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(-n2ncc3ccccc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4592596
- Molecule type: Unknown
- Molecular weight: 301.33
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 95.05
- LogP: 1.03
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.23; units nM; pChEMBL 9.64

## Query Molecule B
- Canonical SMILES: Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(=O)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4527427
- Molecule type: Unknown
- Molecular weight: 315.35
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 95.05
- LogP: 1.34
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 10.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human neutrophil elastase assessed as reduction in elastin-congo red hydrolysis preincubated for 30 mins followed by elastin-congo red addition measured after 48 hrs
- Assay organism: Homo sapiens
- Target name: Neutrophil elastase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(OS(=O)(=O)[O-])c(O)c(OS(=O)(=O)[O-])c2)[C@H](OC(=O)c2cc(OS(=O)(=O)[O-])c(O)c(OS(=O)(=O)[O-])c2)[C@@H](OC(=O)c2cc(OS(=O)(=O)[O-])c(O)c(OS(=O)(=O)[O-])c2)[C@@H]1OC(=O)c1cc(OS(=O)(=O)[O-])c(O)c(OS(=O)(=O)[O-])c1)c1cc(OS(=O)(=O)[O-])c(O)c(OS(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL2314388
- Preferred name: sulfated pentagalloylglucoside
- Molecule type: Unknown
- Molecular weight: 1961.14
- Heavy atoms: 117
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 56
- TPSA: 906.18
- LogP: -36.94
- Rotatable bonds: 31
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.01

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccc(OS(=O)(=O)[O-])cc2)oc2cc(OS(=O)(=O)[O-])cc(OCc3cccc(COc4cc(OS(=O)(=O)[O-])cc5oc(-c6ccc(OS(=O)(=O)[O-])cc6)cc(=O)c45)n3)c12.[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4104474
- Molecule type: Small molecule
- Molecular weight: 1051.79
- Heavy atoms: 68
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 23
- TPSA: 357.49
- LogP: -8.84
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity in rat PC12 cells assessed as inhibition of serum deprivation-induced apoptosis at 100 nM after 24 hrs by APO Percentage apoptosis assay
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: PC-12
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@]1(O)CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
- Properties:
- ChEMBL ID: CHEMBL1088431
- Molecule type: Small molecule
- Molecular weight: 302.46
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 4.27
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.68

## 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: C[C@]12CC[C@@](O)(CN=[N+]=[N-])CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL1086862
- Molecule type: Small molecule
- Molecular weight: 343.47
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 86.06
- LogP: 4.56
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MOLT-4 cells assessed as reduction in cell viability by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MOLT-4
- Target name: MOLT-4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 330; units nM; pChEMBL 6.48

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)NO)ccc1OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C)cc1
- Properties:
- ChEMBL ID: CHEMBL4083526
- Molecule type: Small molecule
- Molecular weight: 499.57
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 112.68
- LogP: 4.42
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2D6
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(S(F)(F)(F)(F)F)cc3)C2)n1C
- Properties:
- ChEMBL ID: CHEMBL1210552
- Molecule type: Small molecule
- Molecular weight: 521.58
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 59.98
- LogP: 6.19
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8000; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(S(F)(F)(F)(F)F)c3)C2)n1C
- Properties:
- ChEMBL ID: CHEMBL1210614
- Molecule type: Small molecule
- Molecular weight: 521.58
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 59.98
- LogP: 6.19
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: TDI
- Label type: binary
- Binary semantics: activity
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1Oc1ccnc(/C=C/CN(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL5646965
- Molecular weight: 479.94
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 72.4
- LogP: 5.94
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.34

## 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 TDI; comment Active

## Query Molecule B
- Canonical SMILES: C/C=C/c1cc(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)ccn1
- Properties:
- ChEMBL ID: CHEMBL5647479
- Molecular weight: 436.87
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 69.16
- LogP: 6.39
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of alpha-glucosidase (unknown origin) using PNP-G as substrate by Dixon plot analysis
- Assay organism: Homo sapiens
- Target name: Alpha glucosidase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCCC(C)(O)C1Cc2c(c(CC=C(C)C)c(O)c3c(=O)c4cc(O)ccc4oc23)O1
- Properties:
- ChEMBL ID: CHEMBL4208135
- Molecule type: Small molecule
- Molecular weight: 464.56
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.13
- LogP: 5.67
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9900; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: COc1c(O)ccc2c(=O)c3c(O)cc4c(c3oc12)C(C)(C)C(CO)O4
- Properties:
- ChEMBL ID: CHEMBL4218731
- Molecule type: Small molecule
- Molecular weight: 358.35
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 109.36
- LogP: 2.4
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Effect on CHOP expression in mouse HT22 cells at 20 uM after 12 hrs by Western blot analysis
- Assay organism: Mus musculus
- Assay cell type: HT-22
- Target name: HT-22
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3ccc(OC)cc31)N2
- Properties:
- ChEMBL ID: CHEMBL4064909
- Molecule type: Small molecule
- Molecular weight: 322.32
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.66
- LogP: 2.68
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: O=C1Nc2cc(O)ccc2/C1=C1/Nc2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL4212224
- Molecule type: Small molecule
- Molecular weight: 278.27
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.43
- LogP: 2.36
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0