jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT116 cells expressing wild type p53 after 72 hrs by CellTitre-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCC[C@@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCC(=O)NC)CC1
- Properties:
- ChEMBL ID: CHEMBL4299668
- Molecule type: Small molecule
- Molecular weight: 741.75
- Heavy atoms: 51
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 104.31
- LogP: 5.88
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 470; units nM; pChEMBL 6.33

## Query Molecule B
- Canonical SMILES: CCC[C@@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCO)CC1
- Properties:
- ChEMBL ID: CHEMBL4299638
- Molecule type: Small molecule
- Molecular weight: 714.73
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 95.44
- LogP: 6.12
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human 6-His-tagged ROCK2 expressed in Sf9 cells
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Rho-associated protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL1923180
- Molecule type: Small molecule
- Molecular weight: 347.38
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.69
- LogP: 2.89
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: O=C(NCc1cccc(OC(F)(F)F)c1)c1c[nH]c2cc(-c3cn[nH]c3)ccc12
- Properties:
- ChEMBL ID: CHEMBL1923171
- Molecule type: Small molecule
- Molecular weight: 400.36
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 82.8
- LogP: 4.39
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human topoisomerase 2-mediated kinetoplast DNA decantation at 50 uM
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 2-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCN1C(=O)c2cccc3cc(NC(=O)NC(=O)C(Cl)(Cl)Cl)cc(c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL244268
- Molecule type: Small molecule
- Molecular weight: 471.73
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.82
- LogP: 3.02
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## 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: CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL428676
- Preferred name: AMONAFIDE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 283.33
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.64
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Methicillin resistance mecR1 protein
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: O=C1NC(N2CCNCC2)=N/C1=C\c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL3617220
- Molecule type: Small molecule
- Molecular weight: 306.37
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 56.73
- LogP: 1.57
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.79

## 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: CC1(c2cccc3ccccc23)NC(=O)N(CCCN)C1=O
- Properties:
- ChEMBL ID: CHEMBL3617226
- Molecule type: Small molecule
- Molecular weight: 297.36
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.43
- LogP: 1.96
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimycobacterial activity against Mycobacterium tuberculosis H37Rv assessed as growth inhibition after 9 days by Whole cell growth assay in presence of 1000 nM biotin
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: NCc1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL1770734
- Molecule type: Small molecule
- Molecular weight: 164.23
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.91
- LogP: 1.76
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 3.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 303900; units nM; pChEMBL 3.52

## Query Molecule B
- Canonical SMILES: O=C(c1ccccc1)C1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL344115
- Molecule type: Small molecule
- Molecular weight: 189.26
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.1
- LogP: 1.87
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 3.45
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: FTC-133
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
- Properties:
- ChEMBL ID: CHEMBL575448
- Preferred name: BMS-754807
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 461.51
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 116.13
- LogP: 3.61
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14139.02; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
- Properties:
- ChEMBL ID: CHEMBL507361
- Preferred name: MIRDAMETINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 482.2
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 90.82
- LogP: 2.47
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of EGFR autophosphorylation at Tyr1068 site in human NCI-H1975 cells at 1 uM by western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1975
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL939
- Preferred name: GEFITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 446.91
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 68.74
- LogP: 4.28
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.52

## 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: CN(C)CCC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3808905
- Molecule type: Small molecule
- Molecular weight: 387.85
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70.15
- LogP: 4.06
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PRMT5 in HFNS cells assessed as reduction in SDMA level at 1 uM after 5 days by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HFNS
- Target name: Protein arginine N-methyltransferase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(NC2CCC2)c1
- Properties:
- ChEMBL ID: CHEMBL4542380
- Molecule type: Unknown
- Molecular weight: 380.49
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 77.49
- LogP: 2.19
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.69

## 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: Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccccc2)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4168754
- Molecule type: Small molecule
- Molecular weight: 342.36
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 126.65
- LogP: 0.37
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity at VHL/AKT in human BT-474 cells assessed as reduction in phosphorylated AKT level at 1 to 10 uM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: BT-474
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NCCNC[C@@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)c2ccc(Cl)cc2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5078362
- Molecule type: Unknown
- Molecular weight: 1097.87
- Heavy atoms: 77
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 222.32
- LogP: 7.51
- Rotatable bonds: 25
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.04

## 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: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)CCNC[C@@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)c2ccc(Cl)cc2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5082469
- Molecule type: Unknown
- Molecular weight: 1133.81
- Heavy atoms: 79
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 17
- TPSA: 259.24
- LogP: 3.51
- Rotatable bonds: 28
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Behavioral response
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was tested for 5-HT behavioral response in reserpine pretreated rats; +5HT syndrome
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)[C@H]1CCc2cccc(O)c2C1
- Properties:
- ChEMBL ID: CHEMBL41436
- Molecule type: Small molecule
- Molecular weight: 247.38
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.37
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.86

## 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 Behavioral response; comment Active

## Query Molecule B
- Canonical SMILES: CCCN(CCC)[C@H]1CCc2ccc3[nH]cc(C(C)=O)c3c2C1
- Properties:
- ChEMBL ID: CHEMBL63449
- Molecule type: Small molecule
- Molecular weight: 312.46
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 36.1
- LogP: 4.35
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of tubulin polymerization (unknown origin) measured after 1 min by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Tubulin
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4300; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL4865690
- Molecule type: Unknown
- Molecular weight: 465.5
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 95.48
- LogP: 4.59
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluated against recombinant human Protein kinase C beta 1
- Target name: Protein kinase C beta type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(CCc1ccc(O)cc1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL148745
- Molecule type: Small molecule
- Molecular weight: 466.44
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 161.59
- LogP: 3.62
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: O=C(OCCCCc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL439996
- Molecule type: Small molecule
- Molecular weight: 466.44
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 161.59
- LogP: 3.62
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Gastrointestinal toxicity in male Sprague-Dawley rat assessed as reduction in body weight at 100 mg/kg administered as repeated dose for 7 days measured up to 1 month
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1
- Properties:
- ChEMBL ID: CHEMBL2152922
- Preferred name: PF-04995274
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 432.52
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 86.42
- LogP: 2.63
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.71

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

## Query Molecule B
- Canonical SMILES: CC1(C)C(=O)N(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2cc(F)ccc21
- Properties:
- ChEMBL ID: CHEMBL2179582
- Preferred name: PF-03382792
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 433.52
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 82.11
- LogP: 2.41
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human His6 or GST-tagged SIRT1 after 10 mins by Dixon plot analysis in presence of beta-NAD
- Assay organism: Homo sapiens
- Target name: NAD-dependent protein deacetylase sirtuin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](Cc1csc2ccccc12)NC(C)=O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3609649
- Molecule type: Protein
- Molecular weight: 618.83
- Heavy atoms: 42
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 171.52
- LogP: 1.82
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14430; units nM; pChEMBL 4.84

## Query Molecule B
- Canonical SMILES: CC(=O)NC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3608311
- Molecule type: Protein
- Molecular weight: 570.72
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 171.52
- LogP: 0.59
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF10A cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF-10A
- Target name: MCF-10A
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL4129453
- Molecule type: Small molecule
- Molecular weight: 317.26
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 145.29
- LogP: 1.48
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 45800; units nM; pChEMBL 4.34

## Query Molecule B
- Canonical SMILES: CCNC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1
- Properties:
- ChEMBL ID: CHEMBL4128077
- Molecule type: Small molecule
- Molecular weight: 351.82
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 86.86
- LogP: 3.12
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.19