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: Anticancer activity against Homo sapiens (human) A549 cells assessed as decrease in cell growth after 3 days 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: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3900; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
- Properties:
- ChEMBL ID: CHEMBL221190
- Preferred name: DIPHYLLIN
- Molecule type: Small molecule
- Molecular weight: 380.35
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 83.45
- LogP: 3.63
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for its ability to stimulate adenylyl cyclase activity in CHO Beta-3 adrenergic receptor cell membrane.
- Target name: Beta-3 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](Cc1ncc(CCCC(=O)O)s1)NC[C@H](O)COc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL72169
- Molecule type: Small molecule
- Molecular weight: 378.49
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.68
- LogP: 2.51
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 630; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: C[C@H](Cc1ncc(CCC(=O)O)s1)NC[C@H](O)COc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL73220
- Molecule type: Small molecule
- Molecular weight: 364.47
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.68
- LogP: 2.12
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 5.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Percent inhibition of estrogen-related receptor alpha Gal4 activity at 10 uM; not active
- Target name: Steroid hormone receptor ERR1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1nnc(NC(=O)/C(C#N)=C/c2ccc(OCc3cc(C(F)(F)F)ccc3C(F)(F)F)c(OC)c2)s1
- Properties:
- ChEMBL ID: CHEMBL361919
- Molecule type: Small molecule
- Molecular weight: 556.49
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.13
- LogP: 6.27
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.2

## 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: CCc1nnc(NC(=O)/C(C#N)=C/c2ccc(OCc3c(F)cccc3C(F)(F)F)c(OC)c2)s1
- Properties:
- ChEMBL ID: CHEMBL361482
- Molecule type: Small molecule
- Molecular weight: 506.48
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.13
- LogP: 5.39
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BRD4 BD2 (unknown origin) by ALPHAScreen assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)N1CCCc2ccc(NC(=O)c3ccc(-c4cc[nH]n4)cc3)cc21
- Properties:
- ChEMBL ID: CHEMBL4795699
- Molecule type: Unknown
- Molecular weight: 375.43
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 90.12
- LogP: 3.42
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19000; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2N1
- Properties:
- ChEMBL ID: CHEMBL3814752
- Molecule type: Small molecule
- Molecular weight: 386.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.77
- LogP: 3.78
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KPP14449 cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: KPP14449
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## 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 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Irreversible inhibition of recombinant rat FAAH preincubated for 3 hrs
- Assay organism: Rattus norvegicus
- Target name: Fatty-acid amide hydrolase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(N1CCN(Cc2ccc3ccccc3c2)CC1)n1cccn1
- Properties:
- ChEMBL ID: CHEMBL3318603
- Molecule type: Small molecule
- Molecular weight: 320.4
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 41.37
- LogP: 2.82
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9.8; units nM; pChEMBL 8.01

## Query Molecule B
- Canonical SMILES: Cc1cnn(C(=O)N2CCN(Cc3ccc4ccccc4c3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL3318604
- Molecule type: Small molecule
- Molecular weight: 334.42
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 41.37
- LogP: 3.13
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against Enoyl-ACP reductase FabI in Haemophilus influenzae
- Assay organism: Haemophilus influenzae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CCCN2
- Properties:
- ChEMBL ID: CHEMBL42318
- Molecule type: Small molecule
- Molecular weight: 360.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.16
- LogP: 3.6
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2700; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: CN(Cc1cn(C)c2ccccc12)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2
- Properties:
- ChEMBL ID: CHEMBL42208
- Molecule type: Small molecule
- Molecular weight: 374.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.23
- LogP: 3.13
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV genotype 1b Con1 infected in human HuH7 replicon cells after 3 days in absence of human plasma by luciferase reporter gene assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: Cn1ccc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5cc(OC(F)(F)F)ccc5c5ccc(F)cc45)CN3C2=O)n1
- Properties:
- ChEMBL ID: CHEMBL4226782
- Molecule type: Small molecule
- Molecular weight: 869.89
- Heavy atoms: 61
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 190.92
- LogP: 4.7
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.1; units nM; pChEMBL 10

## Query Molecule B
- Canonical SMILES: Cc1cc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5nc4C)CN3C2=O)no1
- Properties:
- ChEMBL ID: CHEMBL4228137
- Molecule type: Small molecule
- Molecular weight: 719.82
- Heavy atoms: 51
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 202.79
- LogP: 2.39
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 9.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of epithelial-mesenchymal transition in human A549 cells assessed as down regulation of VIM expression at 5 uM after 48 hrs by SYBR-green dye based RT-PCR analysis relative to control
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1CNCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCNCCCCNCCCN)C3=O.Cl
- Properties:
- ChEMBL ID: CHEMBL4168675
- Molecule type: Small molecule
- Molecular weight: 665.24
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 146.1
- LogP: 3.34
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.11

## 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: O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NO
- Properties:
- ChEMBL ID: CHEMBL96051
- Preferred name: SCRIPTAID
- Molecule type: Small molecule
- Molecular weight: 326.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.71
- LogP: 2.5
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus megaterium CECT 44 upto 40 ug/mL by disk diffusion test
- Assay organism: Priestia megaterium
- Target name: Priestia megaterium
- Target type: ORGANISM
- Target organism: Priestia megaterium

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)[C@@]6(O)Oc7c(cc8c(c7C)[C@H]7Oc9c(cc%10c(c9C)CCC9[C@@]%10(C)CC[C@@]%10(C)[C@@H]%11C[C@](C)(C(=O)OC)CC[C@]%11(C)CC[C@]9%10C)O[C@H]7C7[C@@]8(C)CC[C@@]8(C)[C@@H]9C[C@](C)(C(=O)OC)CC[C@]9(C)CC[C@]78C)O[C@@]56C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL449384
- Preferred name: TRICUTIN A
- Molecule type: Small molecule
- Molecular weight: 1395.95
- Heavy atoms: 102
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 153.12
- LogP: 19.25
- Rotatable bonds: 3
- Ring count: 17
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.23

## 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: COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)[C@@]6(O)Oc7cc8c(c(C)c7O[C@@]56C)[C@@H]5Oc6cc7c(c(C)c6O[C@@H]5C5[C@@]8(C)CC[C@@]6(C)[C@@H]8C[C@](C)(C(=O)OC)CC[C@]8(C)CC[C@]56C)CCC5[C@@]7(C)CC[C@@]6(C)[C@H]7[C@](C)(CCC[C@@]7(C)C(=O)OC)CC[C@]56C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL485849
- Preferred name: TRISCUTIN B
- Molecule type: Small molecule
- Molecular weight: 1395.95
- Heavy atoms: 102
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 153.12
- LogP: 19.25
- Rotatable bonds: 3
- Ring count: 17
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]SYM2081 from rat GluK3 expressed in Sf9 cells
- Assay organism: Rattus norvegicus
- Assay cell type: Sf9
- Target name: Glutamate receptor ionotropic, kainate 3
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cn1c(=O)[nH]c(=O)c2cscc21)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1812596
- Molecule type: Small molecule
- Molecular weight: 255.25
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 118.18
- LogP: -0.84
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1022; units nM; pChEMBL 5.99

## Query Molecule B
- Canonical SMILES: N[C@@H](Cn1c(=O)[nH]c(=O)c2sccc21)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL492630
- Molecule type: Small molecule
- Molecular weight: 255.25
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 118.18
- LogP: -0.84
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of chloroquine-resistant Plasmodium falciparum D10 CRT expressed in Xenopus laevis oocytes assessed as [3H]-chloroquine uptake after 1 to 2 hrs
- Assay organism: Plasmodium falciparum
- Assay cell type: Oocyte
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL6966
- Preferred name: VERAPAMIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.61
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.95
- LogP: 5.09
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: CN(Cc1ccccc1)Cc1ccccc1CN
- Properties:
- ChEMBL ID: CHEMBL1770810
- Molecule type: Small molecule
- Molecular weight: 240.35
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.26
- LogP: 2.78
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity against 6-OHDA-induced PD model of human SH-SY5Y cells assessed as increase in cell viability
- 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: Cc1cc(NC(C)c2ccc(F)cc2)n2ncc(-c3ccccn3)c2n1
- Properties:
- ChEMBL ID: CHEMBL5177479
- Molecular weight: 347.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.11
- LogP: 4.41
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.59

## 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: CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2Cl)cc(-c2ccccn2)n1
- Properties:
- ChEMBL ID: CHEMBL3342358
- Molecule type: Small molecule
- Molecular weight: 418.91
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 108.9
- LogP: 3.22
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as cell viability after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2nc3sc(C4CC4)nn3c2-c2cc(F)cc(F)c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3753617
- Molecule type: Small molecule
- Molecular weight: 443.48
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 57.88
- LogP: 5.31
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23400; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: CCc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)nc3sc(CC)nn23)cc1
- Properties:
- ChEMBL ID: CHEMBL3754621
- Molecule type: Small molecule
- Molecular weight: 423.54
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 57.88
- LogP: 5.28
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested for binding affinity against muscarinic acetylcholine receptor using QNB as radioligand
- Target name: Muscarinic acetylcholine receptor
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C1C=CC2(CC1)c1ccccc1C=Cc1ccc(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL300647
- Molecule type: Small molecule
- Molecular weight: 335.88
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 5.39
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4.3; units nM; pChEMBL 8.37

## Query Molecule B
- Canonical SMILES: CN(C)C1C=CC2(CC1)c1ccccc1CCc1ccc(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL45491
- Molecule type: Small molecule
- Molecular weight: 337.89
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 5
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.2