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 A549 cells assessed as reduction in cell viability measured after 72 hrs by SRB 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: CC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](OC(=O)/C=C/c4ccccc4)[C@]4(OC(=O)/C=C/c5ccccc5)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
- Properties:
- ChEMBL ID: CHEMBL4863571
- Molecule type: Unknown
- Molecular weight: 624.73
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 130.36
- LogP: 4.46
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4700; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
- Assay tissue: Caudate-putamen
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1(O)c2ccccc2C2=NCCN21
- Properties:
- ChEMBL ID: CHEMBL134196
- Molecule type: Small molecule
- Molecular weight: 188.23
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.83
- LogP: 0.93
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 67000; units nM; pChEMBL 4.17

## Query Molecule B
- Canonical SMILES: OC1(c2ccc(F)cc2)c2cc(Cl)ccc2C2=NCCN21
- Properties:
- ChEMBL ID: CHEMBL339169
- Molecule type: Small molecule
- Molecular weight: 302.74
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.83
- LogP: 2.75
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [125I]RTI-55 binding to dopamine transporter
- Assay organism: Homo sapiens
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CCOC(c1ccccc1)c1ccccc1)C1CCN(CCCc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL417049
- Molecule type: Small molecule
- Molecular weight: 442.65
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.71
- LogP: 5.82
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: c1ccc(CCCNCC2CCCN(CCOC(c3ccccc3)c3ccccc3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL67078
- Molecule type: Small molecule
- Molecular weight: 442.65
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 24.5
- LogP: 5.73
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to PPARdelta (unknown origin) assessed as kinetic dissociation constant by SPR assay
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor delta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL121
- Preferred name: ROSIGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.53
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.82

## 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 Kd; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
- Properties:
- ChEMBL ID: CHEMBL295416
- Preferred name: PIRINIXIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 323.81
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.11
- LogP: 3.67
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against undifferentiated human SH-SY5Y cells
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCNNC(=O)c1ccc(S(=O)(=O)n2ccc3cc(OC)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL5614364
- Molecular weight: 387.46
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.43
- LogP: 2.53
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.48

## 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: CCCNNC(=O)c1ccc(S(=O)(=O)n2ccc3cc(OCCCN4CCCCC4)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL5612956
- Molecular weight: 498.65
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.67
- LogP: 3.78
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 2 expressed in Escherichia coli BL21 D3 strain using p-nitrophenyl acetate as substrate by UV/visible spectrophotometry
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1cn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL4166636
- Molecule type: Small molecule
- Molecular weight: 433.45
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 112.17
- LogP: 4.08
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24320; units nM; pChEMBL 4.61

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1nnc(S(N)(=O)=O)s1
- Properties:
- ChEMBL ID: CHEMBL20
- Preferred name: ACETAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 222.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: -0.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Ulcerogenic activity in fasted Wistar albino rat at 60 mg/kg, po administered as 3 dose measured after 6 hrs post last dose
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)c(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(Cl)cc3)C2)c(C)c1Cl
- Properties:
- ChEMBL ID: CHEMBL1950245
- Molecule type: Small molecule
- Molecular weight: 490.41
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.99
- LogP: 5.32
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.52

## 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: Cc1cc(O)c(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccccc3O)C2)c(C)c1Cl
- Properties:
- ChEMBL ID: CHEMBL1950247
- Molecule type: Small molecule
- Molecular weight: 471.97
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 116.22
- LogP: 4.37
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antispasmodial activity against chloroquine-sensitive asexual blood stages of Plasmodium falciparum 3D7 after 72 hrs by HRP2-based ELISA
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: N/C(CC(O)c1cc2ccccc2c2ccccc12)=N\N=C1CCCCCC1
- Properties:
- ChEMBL ID: CHEMBL4102760
- Molecule type: Small molecule
- Molecular weight: 373.5
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.97
- LogP: 5.48
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.21

## 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@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
- Properties:
- ChEMBL ID: CHEMBL172
- Preferred name: (S,R)-MEFLOQUINE
- Molecule type: Small molecule
- Molecular weight: 378.32
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.15
- LogP: 4.45
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 8.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]Ro-151788 from benzodiazepine binding site of GABAA alpha1 V202C beta2gamma2 receptor mutant expressed in HEK293T cells
- Assay cell type: HEK-293T
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL911
- Preferred name: ZOLPIDEM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 307.4
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.61
- LogP: 3.25
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 556; units nM; pChEMBL 6.25

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
- Properties:
- ChEMBL ID: CHEMBL407
- Preferred name: FLUMAZENIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 303.29
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 64.43
- LogP: 1.77
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 8.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to rat alpha7 nACHR at 10 uM
- Assay organism: Rattus norvegicus
- Target name: Neuronal acetylcholine receptor subunit alpha-7
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cc(OC[C@@H]2CCN2)on1
- Properties:
- ChEMBL ID: CHEMBL2165444
- Molecule type: Small molecule
- Molecular weight: 168.2
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.29
- LogP: 0.72
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2890; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
- Properties:
- ChEMBL ID: CHEMBL1076903
- Preferred name: VARENICLINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 211.27
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.81
- LogP: 1.8
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SF295 cells after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SF-295
- Target name: SF-295
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OCc6cn(-c7cc(OC)c(OC)c(OC)c7)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL2381459
- Molecule type: Small molecule
- Molecular weight: 703.96
- Heavy atoms: 51
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 104.93
- LogP: 8.92
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27000; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OCc6cn(-c7ccc(OC)cc7)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL2381453
- Molecule type: Small molecule
- Molecular weight: 643.91
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 86.47
- LogP: 8.9
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 4.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PC3 cells after 3 days by WST-1 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: CCCCCOc1cc(O)cc2oc(-c3ccc4c(c3)OC(c3ccc(O)c(OC)c3)C(CO)O4)c(O)c(=O)c12
- Properties:
- ChEMBL ID: CHEMBL4071579
- Molecule type: Small molecule
- Molecular weight: 550.56
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 148.05
- LogP: 5.03
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.21

## 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 7920; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: CCCOc1cc(O)cc2oc(-c3ccc4c(c3)OC(c3ccc(O)c(OC)c3)C(CO)O4)c(O)c(=O)c12
- Properties:
- ChEMBL ID: CHEMBL4082103
- Molecule type: Small molecule
- Molecular weight: 522.51
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 148.05
- LogP: 4.25
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells after 3 days by CellTiter blue assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(N3CC(C)CC(C)C3)nc(Nc3ccccc3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL4287536
- Molecule type: Small molecule
- Molecular weight: 392.5
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 59.51
- LogP: 4.87
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12200; units nM; pChEMBL 4.91

## Query Molecule B
- Canonical SMILES: COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCN(C)CC3)nc2cc1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4290963
- Molecule type: Small molecule
- Molecular weight: 552.72
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 65.99
- LogP: 5.05
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human HDAC2 assessed as inhibition constant measured after 1 hrs
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(C(=O)Nc2cc(-c3ccncc3)ccc2N)cc1
- Properties:
- ChEMBL ID: CHEMBL5440469
- Molecular weight: 346.39
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 97.11
- LogP: 3.54
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1
- Properties:
- ChEMBL ID: CHEMBL4293858
- Molecule type: Small molecule
- Molecular weight: 287.29
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 84.22
- LogP: 2.62
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in hepatitis C virus replication in Huh7-K2040 cells in presence of delipidated fetal calf serum medium at 0.3 uM by RT-PCR relative to control
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh7-K2040
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
- Properties:
- ChEMBL ID: CHEMBL196
- Preferred name: ASCORBIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 176.12
- Heavy atoms: 12
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.22
- LogP: -1.41
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.39

## 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: COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL407116
- Preferred name: Coenzyme Q4
- Molecule type: Small molecule
- Molecular weight: 454.65
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 7.49
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1