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 human TK10 cells assessed as inhibition of cell growth after 24 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: TK-10
- Target name: TK-10
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(/C=C/C(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL168777
- Molecule type: Small molecule
- Molecular weight: 252.27
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 3.28
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29770; units nM; pChEMBL 4.53

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@@H](OC(=O)c2ccc(/C=C/C(=O)c3ccc(Cl)c(Cl)c3Cl)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL3397108
- Molecule type: Small molecule
- Molecular weight: 621.94
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 80.29
- LogP: 7.91
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 4.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro tumor cell growth inhibitory activity against Human leiomyosarcoma A431 cell lines
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: A-431
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#C[C@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL317514
- Molecule type: Small molecule
- Molecular weight: 268.22
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.78
- LogP: -2.85
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 290; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: C#C[C@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL318896
- Molecule type: Small molecule
- Molecular weight: 267.24
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.83
- LogP: -2.56
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mTOR (unknown origin)
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase mTOR
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(N)nc2c1cc(-c1cnc3ccccc3c1)c(=O)n2[C@H]1CC[C@@H](OCC(N)=O)CC1
- Properties:
- ChEMBL ID: CHEMBL2375959
- Molecule type: Small molecule
- Molecular weight: 458.52
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 139.01
- LogP: 2.88
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 48; units nM; pChEMBL 7.32

## Query Molecule B
- Canonical SMILES: COc1ncc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@@H](OCC(N)=O)CC3)c2=O)cn1
- Properties:
- ChEMBL ID: CHEMBL2375961
- Molecule type: Small molecule
- Molecular weight: 439.48
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 161.13
- LogP: 1.13
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 25 g a.i/10 a applied 11 days after germination as foliar spray
- Assay organism: Digitaria sanguinalis
- Target name: Digitaria sanguinalis
- Target type: ORGANISM
- Target organism: Digitaria sanguinalis

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)nc(Oc2cccc(OC)c2C(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL2289300
- Molecule type: Small molecule
- Molecular weight: 306.27
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 100
- LogP: 1.99
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type GI; comment Active

## Query Molecule B
- Canonical SMILES: COc1cc(OC)nc(Oc2cccc(OC(F)F)c2C(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL2289305
- Molecule type: Small molecule
- Molecular weight: 342.25
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 100
- LogP: 2.59
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LRRK2 in rat PBMCs assessed as reduction in Ser95 phosphorylation
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)(O)C12CC(C1)N(c1cc(-n3ncc4ccc([C@]5(C#N)CC56CC6)cc43)ncn1)C2
- Properties:
- ChEMBL ID: CHEMBL5286106
- Molecular weight: 426.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.86
- LogP: 3.5
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.15; units nM; pChEMBL 9.82

## Query Molecule B
- Canonical SMILES: CC(C)(O)C12CC(C1)N(c1cc(-n3ncc4ccc(-c5ccn[nH]5)cc43)ncn1)C2
- Properties:
- ChEMBL ID: CHEMBL5279615
- Molecular weight: 401.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.75
- LogP: 2.95
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at alpha1B adrenoreceptor in Rattus norvegicus (rat) spleen
- Assay organism: Rattus norvegicus
- Assay tissue: Spleen
- Target name: Alpha-1B adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL111554
- Molecule type: Small molecule
- Molecular weight: 291.38
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.85
- LogP: 2.25
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5128.61; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: Br.CS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
- Properties:
- ChEMBL ID: CHEMBL2261346
- Molecule type: Small molecule
- Molecular weight: 390.3
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.79
- LogP: 1.76
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
- Assay organism: Homo sapiens
- Target name: Free fatty acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1Oc1ccc(N2C[C@@H](C(F)(F)F)C[C@H]2CC(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL4097951
- Molecule type: Small molecule
- Molecular weight: 393.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 5.33
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.75

## 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 EC50; relation =; value 82; units nM; pChEMBL 7.09

## Query Molecule B
- Canonical SMILES: COc1ccc(Oc2ccc(N3C[C@@H](C(F)(F)F)C[C@H]3CC(=O)O)cc2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL4069191
- Molecule type: Small molecule
- Molecular weight: 409.4
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59
- LogP: 5.03
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Partial agonist activity at human CAR LBD (151 to 349 residues) expressed in HepG2 cells coexpressed with pGL5-luc luciferase measured after 1 to 4 hrs by LanthaScreen TR-FRET assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Nuclear receptor subfamily 1 group I member 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(-c2ccc(OC(F)(F)F)cc2)nc2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL5632019
- Molecular weight: 320.27
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 44.12
- LogP: 3.5
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.73

## 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: Sc1nc(-c2ccc(Br)cc2)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1611121
- Molecule type: Small molecule
- Molecular weight: 317.21
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 25.78
- LogP: 4.35
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against luciferase-expressing sporozoite of Plasmodium berghei ANKA infected in human HepG2 cells assessed as reduction of parasite load after 2 days
- Assay organism: Plasmodium berghei
- Assay cell type: HepG2
- Target name: Plasmodium berghei
- Target type: ORGANISM
- Target organism: Plasmodium berghei

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1ccc3cc(C)cc(O)c3c1C2=O
- Properties:
- ChEMBL ID: CHEMBL2152478
- Molecule type: Small molecule
- Molecular weight: 318.33
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 3.64
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1ccc3c(c1C2=O)C(=O)C[C@](C)(O)C3
- Properties:
- ChEMBL ID: CHEMBL2152477
- Molecule type: Small molecule
- Molecular weight: 336.34
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.67
- LogP: 2.35
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Two-Hybrid Assay: Detection of MEF2D and HDAC4 interactions. In this mammalian two-hybrid assay, HDAC4 and MEF2D proteins were used as representative members of their respective protein families because the protein-protein interactions involved in the recruitment of class IIa HDACs by MEF2 were highly conserved. Two separate DNA constructs were made with MEF2D fused with the GAL4 DNA binding domain (GAL4-MEF2D) and with the MEF2-binding motif of HDAC4 (AA 155-220) fused with the viral transactivator VP-16 (HDAC4-VP16) (FIG. 1). Human epithelial carcinoma cells (HeLa) were co-transfected with the two DNA constructs (GAL4-MEF2D and HDAC4-VP16) and a reporter plasmid (Gal4Luc). The DNA constructs resulted in expression of the GAL4-MEF2D and HDAC4-VP16 fusion proteins within the cell. MEF2D and HDAC4 protein interactions were detected as a result of the GAL4-MEF2D and HDAC4-VP16 protein complex binding a DNA promoter on the reporter plasmid (Gal4Luc) and driving cellular expression of a luciferase gene.
- Target name: Histone deacetylase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)CCCCCNC(=O)c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL3962912
- Molecule type: Small molecule
- Molecular weight: 404.31
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 84.22
- LogP: 3.96
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70; units nM; pChEMBL 7.16; comment 326513

## Query Molecule B
- Canonical SMILES: Nc1ccccc1NC(=O)CCCCCC(=O)Nc1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL3890046
- Molecule type: Small molecule
- Molecular weight: 341.41
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 104.45
- LogP: 3.5
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of beta lactamase OXA-48 in Enterobacter cloacae assessed as decrease in enzyme activity using nitrocefin as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins by fluorescence plate reader analysis
- Assay organism: Enterobacter cloacae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#C[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4450418
- Molecule type: Unknown
- Molecular weight: 269.21
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 113.77
- LogP: -3.83
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: O=C1N2C[C@@H](CC[C@H]2C(F)(F)c2nccs2)N1OS(=O)(=O)[O-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4743152
- Molecule type: Unknown
- Molecular weight: 377.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 102.87
- LogP: -2.1
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant carboxypeptidase B expressed in Pichia pastoris system
- Assay organism: Homo sapiens
- Target name: Carboxypeptidase B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL560073
- Molecule type: Small molecule
- Molecular weight: 393.44
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 60.92
- LogP: 4.7
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 74500; units nM; pChEMBL 4.13

## Query Molecule B
- Canonical SMILES: COC(=O)CSc1nnc(-c2ccccc2O)n1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL563744
- Molecule type: Small molecule
- Molecular weight: 355.42
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.24
- LogP: 2.96
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells assessed as reduction in cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=c1c(-c2cc(O)cc(O)c2)cnc2ccccn12
- Properties:
- ChEMBL ID: CHEMBL3918305
- Molecule type: Small molecule
- Molecular weight: 254.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.83
- LogP: 1.77
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: O=Cc1ccc(-c2cc(=O)n3ccccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3962121
- Molecule type: Small molecule
- Molecular weight: 250.26
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.44
- LogP: 2.17
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against Plasmodium falciparum Dd2 Uganda infected in human erythrocytes assessed as parasite killing using albumax media measured after 72 hrs by SYBR Green assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(F)(F)F)nc2n1
- Properties:
- ChEMBL ID: CHEMBL1956291
- Molecule type: Small molecule
- Molecular weight: 419.3
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.11
- LogP: 5.85
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2.9; units nM; pChEMBL 8.54

## Query Molecule B
- Canonical SMILES: Cc1c(C2(c3ccc(C(F)(F)F)nc3)CC2)c[nH]c1C(=O)NC(C)c1nc[nH]n1
- Properties:
- ChEMBL ID: CHEMBL4848632
- Molecule type: Unknown
- Molecular weight: 404.4
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 99.35
- LogP: 3.43
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 8.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MAOA assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL537735
- Molecule type: Small molecule
- Molecular weight: 434.37
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 69.4
- LogP: 6.19
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7530; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1ccccc1Br
- Properties:
- ChEMBL ID: CHEMBL1950705
- Molecule type: Small molecule
- Molecular weight: 444.37
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 69.4
- LogP: 5.65
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.5