jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Trypanocidal activity against bloodstream stage of Trypanosoma brucei brucei assessed as inhibition of proliferation after 72 hrs
- Assay organism: Trypanosoma brucei brucei
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL3335160
- Molecule type: Small molecule
- Molecular weight: 375.39
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 117.81
- LogP: 0.66
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 50000; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2ccc(F)cc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL3335143
- Molecule type: Small molecule
- Molecular weight: 378.38
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 96.11
- LogP: 2.63
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Time dependent inhibition of equine serum BChE assessed as stability constants of inhibitor-enzyme complex using acetylthiocholine as substrate after 60 mins
- Assay organism: Equus caballus
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: CCN(C)C(=O)Oc1ccc2c(c1)CN1CCc3ccccc3C1N2C
- Properties:
- ChEMBL ID: CHEMBL2152544
- Molecule type: Small molecule
- Molecular weight: 351.45
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.02
- LogP: 3.64
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 274.6; units nM; pChEMBL 6.56

## Query Molecule B
- Canonical SMILES: CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCc3ccccc3C1N2C
- Properties:
- ChEMBL ID: CHEMBL2152545
- Molecule type: Small molecule
- Molecular weight: 407.56
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 5.25
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H]1C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL485368
- Molecule type: Small molecule
- Molecular weight: 359.55
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 5.38
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2400; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H]1C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL475904
- Molecule type: Small molecule
- Molecular weight: 359.55
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 5.38
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitubercular activity against Mycobacterium tuberculosis H37Rv INH-R1 harboring katG Y155 mutant after 5 days
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(C)=N/Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4539172
- Molecule type: Unknown
- Molecular weight: 439.54
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 74.2
- LogP: 5.35
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.O
- Properties:
- ChEMBL ID: CHEMBL5315124
- Preferred name: LEVOFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 740.76
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 181.52
- LogP: 2.26
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: 11-beta-hydroxysteroid dehydrogenase type 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O)CC1(c2ccc(F)cc2)C2CCCC1CC(O)C2
- Properties:
- ChEMBL ID: CHEMBL1909659
- Molecule type: Small molecule
- Molecular weight: 292.35
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 3.11
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.9

## 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
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
- Properties:
- ChEMBL ID: CHEMBL4301600
- Preferred name: BMS-823778 FREE BASE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 327.82
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.42
- LogP: 3.69
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of c-Myc expression level in human MM1.S cells at higher concentration treated for 6 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MM1.S
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2C2CCN(CCN(C)C)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL5087797
- Molecule type: Unknown
- Molecular weight: 592.71
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 59.31
- LogP: 7.45
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.2

## 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: Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2[C@H]2CCN(CCN(C)C)C2)n1
- Properties:
- ChEMBL ID: CHEMBL5082732
- Molecule type: Unknown
- Molecular weight: 578.68
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 59.31
- LogP: 7.06
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested for antiviral activity by measuring the concentration required to reduce plaque formation against Varicella zoster TK+YS strain
- Assay organism: Homo sapiens
- Assay cell type: HEL
- Target name: HEL
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1O/C(=C\Cn2cc(C(F)(F)F)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL92041
- Molecule type: Small molecule
- Molecular weight: 500.43
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.62
- LogP: 3.64
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2COCCO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL184
- Preferred name: ACYCLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 225.21
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.05
- LogP: -1.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against african green monkey Vero cells assessed as [3H]-hypoxanthine incorporation after 48 hrs
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: Vero
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: CCC[C@H](C)OC(=O)/C=C/c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL1641896
- Molecule type: Small molecule
- Molecular weight: 250.29
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 2.84
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 62000; units nM; pChEMBL 4.21

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H](c1ccc2c(c1)OCO2)[C@H]1C(=O)OC[C@@H]1C(=O)c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL1641902
- Preferred name: SANGUINOLIGNAN D
- Molecule type: Small molecule
- Molecular weight: 426.38
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 106.59
- LogP: 2.42
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Streptococcus faecalis
- Assay organism: Enterococcus faecalis
- Target name: Enterococcus faecalis
- Target type: ORGANISM
- Target organism: Enterococcus faecalis

## Reference Molecule A
- Canonical SMILES: CC1/C(=N/O)CC(c2ccccc2)N(C)C1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2147675
- Molecule type: Small molecule
- Molecular weight: 294.4
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.83
- LogP: 4.27
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.66

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: COC(=O)O/N=C1\CC(c2ccccc2)N(C)C(c2ccccc2)C1C
- Properties:
- ChEMBL ID: CHEMBL2380593
- Molecule type: Small molecule
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.13
- LogP: 4.58
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human WDR5 WIN site expressed in Escherichia coli
- Assay organism: Homo sapiens
- Target name: WD repeat-containing protein 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc(OCCCNC2=NCCN2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5205374
- Molecular weight: 288.18
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 45.65
- LogP: 2.31
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 66000; units nM; pChEMBL 4.18

## Query Molecule B
- Canonical SMILES: COc1cc(CNC(=O)c2ccc(F)c(CNC3=NCCN3)c2)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5172311
- Molecular weight: 386.43
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 83.98
- LogP: 1.82
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 8.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Positive allosteric modulation of human GPR4 expressed in HEK293T cells co-expressing Gs assessed as stimulation of proton-mediated cAMP production in HBSS buffer containing pH 6.8 to 8.2 HEPES/pH 8.3 to 8.6 TAPS measured after 20 to 30 mins in presence of PDE inhibitor Ro 20-1724 by luciferase-glo reporter gene assay
- Assay organism: Homo sapiens
- Target name: G-protein coupled receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1
- Properties:
- ChEMBL ID: CHEMBL4447997
- Molecule type: Unknown
- Molecular weight: 335.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 74.17
- LogP: 2.71
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.72

## 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: Nc1nc(NCc2ccccc2)nc(-c2cccc(CO)c2)n1
- Properties:
- ChEMBL ID: CHEMBL4460070
- Preferred name: ZINC32547799
- Molecule type: Unknown
- Molecular weight: 307.36
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.95
- LogP: 2.23
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against adenosine A2 receptor from human platelet membranes using [3H]NECA
- Assay organism: Homo sapiens
- Target name: Adenosine A2 receptor
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL139000
- Preferred name: (R)-PIA
- Molecule type: Small molecule
- Molecular weight: 385.42
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 125.55
- LogP: 0.48
- Rotatable bonds: 6
- Ring count: 4
- 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 = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: CCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
- Properties:
- ChEMBL ID: CHEMBL2113507
- Molecule type: Small molecule
- Molecular weight: 361.4
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 139.54
- LogP: -0.05
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Efficacy
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist efficacy for estrogen (hER) receptor; Not active
- Assay organism: Homo sapiens
- Target name: Estrogen receptor
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(Cl)cc1-3
- Properties:
- ChEMBL ID: CHEMBL65743
- Molecule type: Small molecule
- Molecular weight: 329.8
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 5.65
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.67

## 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 Efficacy; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(F)cc1-3
- Properties:
- ChEMBL ID: CHEMBL418684
- Molecule type: Small molecule
- Molecular weight: 313.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 5.13
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human PC3 cells assessed as down regulation of Bcl2 mRNA expression after 48 hrs by RT-PCR analysis
- 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: CCOc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL4514458
- Molecule type: Unknown
- Molecular weight: 268.31
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 3.69
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.66

## 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(/C=C/c1ccccc1)c1ccc(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL105310
- Preferred name: 2',4'-DIHYDROXYCHALCONE
- Molecule type: Small molecule
- Molecular weight: 240.26
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 2.99
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiprotozoal activity against intracellular amastigote form of Trypanosoma cruzi Tulahuen C4 assessed as parasite growth inhibition
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1C(C)NC/C=C/c1ccccc1)C=CC(C)(C)O2
- Properties:
- ChEMBL ID: CHEMBL2435431
- Molecule type: Small molecule
- Molecular weight: 349.47
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 30.49
- LogP: 5.24
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8130; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: CCCCNC(C)c1cc2c(cc1OC)OC(C)(C)CC2
- Properties:
- ChEMBL ID: CHEMBL2435443
- Molecule type: Small molecule
- Molecular weight: 291.44
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 30.49
- LogP: 4.25
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.42