jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against stem cell factor-stimulated human UT7 cells
- Assay organism: Homo sapiens
- Assay cell type: UT7
- Target name: UT7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1C(=O)Nc1ccc(N)nc1
- Properties:
- ChEMBL ID: CHEMBL487865
- Molecule type: Small molecule
- Molecular weight: 414.39
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 97.11
- LogP: 4.5
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.59

## 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: Cc1ccc(C(=O)NCCN2CCCC2)cc1C(=O)Nc1ccc(N)nc1
- Properties:
- ChEMBL ID: CHEMBL505394
- Molecule type: Small molecule
- Molecular weight: 367.45
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.35
- LogP: 2.05
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SW620 cells harboring KRAS G12V mutant assessed as reduction in cell growth incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SW-620
- Target name: SW-620
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3ccsc23)CC1
- Properties:
- ChEMBL ID: CHEMBL5199399
- Molecular weight: 508.65
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 83.06
- LogP: 3.75
- Rotatable bonds: 7
- 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 = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7330; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)nc3ccsc23)CC1
- Properties:
- ChEMBL ID: CHEMBL5174995
- Molecular weight: 536.66
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 100.13
- LogP: 3.67
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to inhibit the growth of paclitaxel-resistant human epidermoid carcinoma cells KB-8511 by 50 percent (72 hr exposure)
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C1=C/C[C@@H](c2ccc3sc(C)nc3c2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1
- Properties:
- ChEMBL ID: CHEMBL92285
- Molecule type: Small molecule
- Molecular weight: 501.69
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 96.72
- LogP: 5.69
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.38

## 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 IC50; relation =; value 0.23; units nM; pChEMBL 9.64

## Query Molecule B
- Canonical SMILES: C/C1=C/C[C@@H](c2ccc3c(c2)nc(C)n3C)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1
- Properties:
- ChEMBL ID: CHEMBL95328
- Molecule type: Small molecule
- Molecular weight: 498.66
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.65
- LogP: 4.97
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 9.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of serotonin uptake at SERT in rat brain synaptosome
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Clc1ccc([C@]23CNC[C@H]2C3)s1
- Properties:
- ChEMBL ID: CHEMBL508171
- Molecule type: Small molecule
- Molecular weight: 199.71
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 12.03
- LogP: 2.26
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 81; units nM; pChEMBL 7.09

## Query Molecule B
- Canonical SMILES: c1cc([C@@]23CNC[C@@H]2C3)cs1
- Properties:
- ChEMBL ID: CHEMBL505382
- Molecule type: Small molecule
- Molecular weight: 165.26
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 12.03
- LogP: 1.61
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of porcine brain tubulin polymerization after 60 mins
- Assay organism: Sus scrofa
- Target name: Tubulin
- Target type: PROTEIN FAMILY
- Target organism: Sus scrofa

## 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 = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: COc1cc(-n2nncc2-c2ccc3c(c2O)OCO3)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1927606
- Molecule type: Small molecule
- Molecular weight: 371.35
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 97.09
- LogP: 2.39
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxic activity against A-549 cell lines.
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2Cc3[nH]c4ccc(C)cc4c3[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL82893
- Molecule type: Small molecule
- Molecular weight: 496.56
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.86
- LogP: 5.12
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20100; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2Cc3[nH]c4ccccc4c3[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL79408
- Molecule type: Small molecule
- Molecular weight: 482.54
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.86
- LogP: 4.81
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Homeobox protein Meis1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CNC(=O)COc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4870221
- Molecule type: Unknown
- Molecular weight: 458.44
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.66
- LogP: 4.66
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.51

## 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: COc1ccc(CNC(=O)COc2ccc(C(=O)Nc3cccc(C)c3C)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4868365
- Molecule type: Unknown
- Molecular weight: 448.52
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.89
- LogP: 4.27
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to inhibit the growth of HeLa S3 cells after 72 hours.
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1Cn1c(O)c4nc5c(OC)c(OC)c(OC)cc5c-4c(c13)C2=O
- Properties:
- ChEMBL ID: CHEMBL303615
- Molecule type: Small molecule
- Molecular weight: 489.48
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 124.9
- LogP: 3.16
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.6; units nM; pChEMBL 8.18

## Query Molecule B
- Canonical SMILES: COC(=O)c1c2c(n(C)c1C)C(=O)C=C1N(C(=O)c3cc4cc(OC)c(OC)c(OC)c4n3C)C[C@H]3C[C@]123
- Properties:
- ChEMBL ID: CHEMBL68711
- Molecule type: Small molecule
- Molecular weight: 519.55
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 101.23
- LogP: 3.13
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of Trichoplusia Juvenile Hormone Esterase.
- Assay organism: Drosophila melanogaster
- Target name: CG8425-PA [Drosophila melanogaster]
- Target type: SINGLE PROTEIN
- Target organism: Drosophila melanogaster

## Reference Molecule A
- Canonical SMILES: CCCCCC[Se]CC(=O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL153177
- Molecule type: Small molecule
- Molecular weight: 275.17
- Heavy atoms: 14
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 3.24
- Rotatable bonds: 7
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 346.74; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: CCCCCCC#CC(=O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL356917
- Molecule type: Small molecule
- Molecular weight: 206.21
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 3.09
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human adenosine A2B receptor
- Assay organism: Homo sapiens
- Target name: Adenosine receptor A2b
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=C(C(F)(F)F)Nc2nc3ccccc3n2C1c1ccoc1
- Properties:
- ChEMBL ID: CHEMBL4467152
- Molecule type: Unknown
- Molecular weight: 377.32
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.29
- LogP: 4.02
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 37.42; units nM; pChEMBL 7.43

## Query Molecule B
- Canonical SMILES: CC1=C(C(=O)OCC(F)(F)F)C(c2ccco2)n2c(nc3ccccc32)N1
- Properties:
- ChEMBL ID: CHEMBL4474714
- Molecule type: Unknown
- Molecular weight: 377.32
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.29
- LogP: 4.02
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: Nc1nc2[nH]c(SCc3cccc([N+](=O)[O-])c3)nc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL3819267
- Molecule type: Small molecule
- Molecular weight: 318.32
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 143.59
- LogP: 1.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: Nc1nc2[nH]c(SCc3ccccc3Br)nc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL3819638
- Molecule type: Small molecule
- Molecular weight: 352.22
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.45
- LogP: 2.28
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MRC5 cells
- Assay organism: Homo sapiens
- Assay cell type: MRC5
- Target name: MRC5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1cn2c(n1)[S+]([O-])CC(Oc1ccc(OC(F)(F)F)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL4203611
- Molecule type: Small molecule
- Molecular weight: 377.3
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 102.48
- LogP: 2.26
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23000; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1cn2c(n1)S(=O)(=O)CC(Oc1ccc(C(F)(F)F)cn1)C2
- Properties:
- ChEMBL ID: CHEMBL4208438
- Molecule type: Small molecule
- Molecular weight: 378.29
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 117.22
- LogP: 1.44
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Dopaminergic activity in albino mouse assessed as induction of climbing behavior up to 10 mg/kg, sc
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Oc1ccc2c(c1O)CC[C@H]1NCCC[C@H]21
- Properties:
- ChEMBL ID: CHEMBL3230207
- Molecule type: Small molecule
- Molecular weight: 219.28
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 52.49
- LogP: 1.88
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.58

## 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: CCCN1CCC[C@@H]2c3ccc(O)c(O)c3CC[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL3230206
- Molecule type: Small molecule
- Molecular weight: 261.36
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 3
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human L02 cells assessed as reduction in cell viability at <10 uM by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: L02
- Target name: L02
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/C(=O)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1)NCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL5178085
- Molecular weight: 671.62
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 239.16
- LogP: 2.34
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.06

## 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=C(/C=C/C(=O)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1)NCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL5205114
- Molecular weight: 699.68
- Heavy atoms: 51
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 239.16
- LogP: 3.12
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TEAD2 (unknown origin) transfected in human HEK293 cells co-transfected with renilla plasmid assessed as inhibition of transcriptional activity incubated for 24 hrs by dual Glo-luciferase reporter assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Transcriptional enhancer factor TEF-4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CN1CC2CCCC(Nc3cccc(C(F)(F)F)c3)C2C1
- Properties:
- ChEMBL ID: CHEMBL5424157
- Molecular weight: 309.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 39.06
- LogP: 3.7
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: N#CN1Cc2cccc(Nc3cccc(C(F)(F)F)c3)c2C1
- Properties:
- ChEMBL ID: CHEMBL5394226
- Molecular weight: 303.29
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 39.06
- LogP: 4.25
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as growth inhibition incubated for 68 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2c3nc4c(C(=O)N[C@@H]5C(=O)N[C@H](C(C)C)C(=O)N6CCC[C@H]6C(=O)N(CO)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]5C)ccc(Br)c4oc-3c(Br)c(=O)c2N)C(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL4866173
- Molecule type: Unknown
- Molecular weight: 1401.17
- Heavy atoms: 91
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 19
- TPSA: 380.21
- LogP: 0.95
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37800; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: CC(C)[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2c3nc4c(C(=O)N[C@@H]5C(=O)N[C@H](C(C)C)C(=O)N6CCC[C@H]6C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]5C)ccc(Br)c4oc-3c(Br)c(=O)c2N)C(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL4878896
- Molecule type: Unknown
- Molecular weight: 1385.18
- Heavy atoms: 90
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 18
- TPSA: 359.98
- LogP: 1.63
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 5.96