jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of electric eel AChE at 100XIC50 for BuChE using acetylthiocholine iodide as substrate and measured for 1 min by spectrophotometrc analysis
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: C[N+](C)(C)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL5420206
- Molecular weight: 599.51
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 0.96
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.28

## 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: C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC[N+](C)(C)C.[I-]
- Properties:
- ChEMBL ID: CHEMBL5439546
- Molecular weight: 523.42
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: -0.26
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: PC-9
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CCCC(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]cnc23)C1
- Properties:
- ChEMBL ID: CHEMBL1643960
- Molecule type: Small molecule
- Molecular weight: 461.57
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 105.31
- LogP: 2.44
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1000; units nM; pChEMBL 6
- type EC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1643983
- Molecule type: Small molecule
- Molecular weight: 478.98
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 82.62
- LogP: 4.54
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to adenosine A1 receptor of rat brain membranes without NaCl by inhibition of [125-I]-labeled aminobenzyl adenosine binding
- Assay organism: Rattus norvegicus
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)N(c1ccccc1)c1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL605469
- Molecule type: Small molecule
- Molecular weight: 385.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 116.76
- LogP: 0.98
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.9; units nM; pChEMBL 9.05

## Query Molecule B
- Canonical SMILES: CCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CC)c1=O
- Properties:
- ChEMBL ID: CHEMBL11348
- Molecule type: Small molecule
- Molecular weight: 284.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.68
- LogP: 1.59
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity by the selective inhibition against African green monkey kidney fibroblast (vero cells).
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: Vero
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: CCCCCCc1nc(N)nc(N)c1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL416552
- Molecule type: Small molecule
- Molecular weight: 270.38
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.82
- LogP: 3.43
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55000; units nM; pChEMBL 4.26

## Query Molecule B
- Canonical SMILES: CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL36
- Preferred name: PYRIMETHAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 248.72
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.82
- LogP: 2.52
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Bacillus anthracis anthrax protective antigen heptamer pre-pore to pore conversion in CMG2-expressing CHO cells
- Assay organism: Bacillus anthracis
- Assay cell type: CHO
- Target name: Protective antigen
- Target type: SINGLE PROTEIN
- Target organism: Bacillus anthracis

## Reference Molecule A
- Canonical SMILES: Cc1ccc2oc(=O)c3cnn(CC(=O)Nc4ccccc4N4CCN(C)CC4)c3c2c1
- Properties:
- ChEMBL ID: CHEMBL595250
- Molecule type: Small molecule
- Molecular weight: 431.5
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.61
- LogP: 2.84
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.5

## 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: O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1448
- Preferred name: NICLOSAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 327.12
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.47
- LogP: 3.86
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA2 receptor
- Assay organism: Homo sapiens
- Assay cell type: RH7777
- Target name: Lysophosphatidic acid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC/C=C/CCCCCCCCOP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL190430
- Molecule type: Small molecule
- Molecular weight: 292.36
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.76
- LogP: 4.57
- Rotatable bonds: 13
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 397; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCOP(O)(O)=S
- Properties:
- ChEMBL ID: CHEMBL191365
- Preferred name: THIOPHOSPHORIC ACID DODECYL ESTER
- Molecule type: Small molecule
- Molecular weight: 282.39
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.69
- LogP: 4.13
- Rotatable bonds: 12
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC3 cells assessed as reduction in cell viability after 48 hrs 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: Cc1c2c(cc[n+]1CC(=O)c1ccc3ccccc3c1)c1ccccc1n2Cc1ccccc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4095370
- Molecule type: Small molecule
- Molecular weight: 521.46
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 25.88
- LogP: 3.48
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15300; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: O=C(C[n+]1ccc2c(c1)[nH]c1ccccc12)c1ccc(Br)cc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4085014
- Molecule type: Small molecule
- Molecular weight: 446.14
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 36.74
- LogP: 1.26
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 17beta-HSD1 expressed in HEK 293 cells assessed as conversion of [14C]estrone to [14C]estradiol using NADH
- Assay cell type: HEK293
- Target name: 17-beta-hydroxysteroid dehydrogenase type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](CCCCCCCCC(=O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL371948
- Molecule type: Small molecule
- Molecular weight: 677.84
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 186.07
- LogP: 4.54
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](CCCCCCCC(=O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL332756
- Molecule type: Small molecule
- Molecular weight: 663.82
- Heavy atoms: 48
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 186.07
- LogP: 4.15
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 EBNA cells by radioligand binding assay
- Assay cell type: HEK293-EBNA
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CCN(C(=O)C23CCC(CF)(CC2)CC3)c2ccccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL1910140
- Molecule type: Small molecule
- Molecular weight: 480.63
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 48.91
- LogP: 4.56
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.1; units nM; pChEMBL 8.96

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCN(C(=O)C23C4C5C2C2C3C4C52CF)c2ccccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL1910139
- Molecule type: Small molecule
- Molecular weight: 474.58
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 48.91
- LogP: 2.95
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 9.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of cell differentiation in human U-937 cells assessed as CD11b expression after 3 days by flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(-c2c(F)c(F)c(NC(=O)c3c(O)nn4ccccc34)c(F)c2F)c1
- Properties:
- ChEMBL ID: CHEMBL5084878
- Molecule type: Unknown
- Molecular weight: 431.35
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.86
- LogP: 4.52
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 31.1; units nM; pChEMBL 7.51

## Query Molecule B
- Canonical SMILES: Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL38434
- Preferred name: BREQUINAR
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 375.37
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.19
- LogP: 5.85
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in amyloid beta (25 to 35 residues) induced C57BL/6J mouse model of Alzheimer's disease assessed as diarrhea at 30 mg/kg/day, ig administered for 26 consecutive days
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)Nc2ccc(O)c3ncccc23)cc1OC1CCCC1.Cl
- Properties:
- ChEMBL ID: CHEMBL4586148
- Molecule type: Unknown
- Molecular weight: 414.89
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.68
- LogP: 4.94
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.58

## 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: Cl.O=C(Nc1ccc(O)c2ncccc12)c1ccc(OC(F)F)c(OCC2CC2)c1
- Properties:
- ChEMBL ID: CHEMBL4447509
- Molecule type: Unknown
- Molecular weight: 436.84
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.68
- LogP: 5
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Endoplasmin
- Target type: SINGLE PROTEIN
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: Oc1cc(O)c(Cl)c(CCc2nccn2Cc2ccccc2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL4075556
- Molecule type: Small molecule
- Molecular weight: 363.24
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.28
- LogP: 4.43
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 440; units nM; pChEMBL 6.36

## Query Molecule B
- Canonical SMILES: COC(=O)c1c(O)cc(O)c(C(=O)OC)c1CCc1nccn1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4098757
- Molecule type: Small molecule
- Molecular weight: 410.43
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.88
- LogP: 2.7
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse N9 cells assessed as reduction in cell viability by measuring LDH release at 0.5 to 5 uM incubated for 24 hrs by LDH assay
- Assay organism: Mus musculus
- Assay cell type: N9
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)NCC2(c3ccc(F)c(Cl)c3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4162930
- Molecule type: Small molecule
- Molecular weight: 508.96
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 94.02
- LogP: 5.07
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.4

## 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: N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)NC2CCCCNC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5196771
- Molecular weight: 437.48
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 123.12
- LogP: 2.22
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against HPV-non-transformed human SCC4 cells after 7 days by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SCC-4
- Target name: SCC-4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(NC2CC2)c2ncn(CCOCP(=O)(O)O)c2n1
- Properties:
- ChEMBL ID: CHEMBL223160
- Molecule type: Small molecule
- Molecular weight: 328.27
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 148.41
- LogP: 0.13
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1430; units nM; pChEMBL 5.84

## Query Molecule B
- Canonical SMILES: CC(C)COC(=O)[C@H](Cc1ccccc1)NP(=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)N[C@@H](Cc1ccccc1)C(=O)OCC(C)C
- Properties:
- ChEMBL ID: CHEMBL1652465
- Preferred name: GS-9191
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 734.84
- Heavy atoms: 52
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 184.61
- LogP: 4.95
- Rotatable bonds: 21
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at CMV-fused PPARalpha-LBD-GAL4-DBD (unknown origin) expressed in HEK293T cells assessed as inhibition of GW7647-induced receptor transactivation after 16 hrs by bright-Glo luciferase reporter gene assay
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cccc(OCc2oc(-c3ccccc3OC)nc2C)c1
- Properties:
- ChEMBL ID: CHEMBL4202476
- Molecule type: Small molecule
- Molecular weight: 353.37
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 70.79
- LogP: 4.02
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6600; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: COC(=O)Cc1ccc(OCc2oc(-c3ccccc3OC)nc2C)cc1
- Properties:
- ChEMBL ID: CHEMBL4210210
- Molecule type: Small molecule
- Molecular weight: 367.4
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 70.79
- LogP: 3.95
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.1