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 HeLa cells
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(c1ccc(OC)cc1)c1nc(C)nc2oc(C)cc12
- Properties:
- ChEMBL ID: CHEMBL3297899
- Molecule type: Small molecule
- Molecular weight: 297.36
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.39
- LogP: 4.01
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 167.1; units nM; pChEMBL 6.78

## Query Molecule B
- Canonical SMILES: COc1ccc(N(C)c2nc(C)nc3oc(C)cc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3297898
- Molecule type: Small molecule
- Molecular weight: 283.33
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.39
- LogP: 3.62
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: pA2
- Label type: binary
- Binary semantics: activity
- Assay description: The compound was tested in vitro for its ability to block Beta-1 adrenergic receptor in guinea pig right atria; Inactive at 10E-5 M
- Assay organism: Cavia porcellus
- Target name: Beta-1 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CCNCC(O)COc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL31411
- Molecule type: Small molecule
- Molecular weight: 301.77
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 67.79
- LogP: 1.62
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.54

## 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 pA2; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1CCCN1CC(O)COc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL30494
- Molecule type: Small molecule
- Molecular weight: 235.28
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 1.05
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.83

## 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: Compound was tested for inhibitory activity against HIV-1 wild type reverse transcriptase
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
- Properties:
- ChEMBL ID: CHEMBL57
- Preferred name: NEVIRAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.12
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: C1=Cc2cccnc2N(C2CC2)c2ncccc21
- Properties:
- ChEMBL ID: CHEMBL69855
- Molecule type: Small molecule
- Molecular weight: 235.29
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.02
- LogP: 3.26
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and frozen @ −80° C. On the day of the experiment, cell membrane preparations were made according to standard published methods. The total assay volume was 100 μl:10 μl compound (10×)+(b) 40 μl tracer (2.5×)+50 μl membrane (2×). The tracer used for the assay was tritiated A-804598. The compound can be prepared as described in the literature. (Donnelly-Roberts, D. Neuropharmacology 2009, 56 (1), 223-229.) Compounds, tracer and membranes were incubated for 1 hour @ 4° C. The assay was terminated by filtration (GF/B filters pre-soaked with 0.3% PEI) and washed with washing buffer (Tris-HCl 50 mM). The IC50 generated in the binding assay was corrected for tracer concentration and affinity of the tracer to derive at the affinity (Ki) of the test compounds.
- Assay organism: Rattus norvegicus
- Target name: P2X purinoceptor 7
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)N2Cc3nnn(-c4ncc(F)cn4)c3C[C@@H]2C)cccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3911720
- Molecule type: Small molecule
- Molecular weight: 420.37
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.8
- LogP: 3.11
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.6

## 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 Ki; relation =; value 2; units nM; pChEMBL 8.7; comment 597004

## Query Molecule B
- Canonical SMILES: O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(nnn2-c2cnccn2)C1
- Properties:
- ChEMBL ID: CHEMBL3924464
- Molecule type: Small molecule
- Molecular weight: 408.77
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.8
- LogP: 2.93
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 7.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Stabilization of wild type TTR (unknown origin) expressed in Escherichia coli assessed as reduction in methanol-induced aggregation incubated for 60 min by absorbance method
- Assay organism: Homo sapiens
- Target name: Transthyretin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1324
- Preferred name: TOLCAPONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 273.24
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.67
- LogP: 2.55
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.39

## 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: Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
- Properties:
- ChEMBL ID: CHEMBL290106
- Preferred name: BITHIONOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 356.06
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 40.46
- LogP: 5.86
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human DHFR
- Assay organism: Homo sapiens
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2nc3c(=O)[nH]c(N)nc3n2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5289931
- Molecular weight: 317.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 89.59
- LogP: 2.67
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27870; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: COc1nc(N)nc(Nc2ccccc2)c1/N=C/c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL5283807
- Molecular weight: 335.37
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 105.65
- LogP: 3.27
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HL60 cells assessed as secondary necrosis at 2 times IC50 measured after 24 hrs by acridine orange/ethidium bromide staining-based fluorescence microscopic method
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2nnc(-c3cccc(O)c3O)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL4078452
- Molecule type: Small molecule
- Molecular weight: 327.37
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 95.34
- LogP: 3.18
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.64

## 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.O.O=C(Nc1nnc(-c2cccc(O)c2O)s1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4068406
- Molecule type: Small molecule
- Molecular weight: 383.81
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 158.34
- LogP: 1.87
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of COX-2 (unknown origin) by colorimetric analysis
- Assay organism: Homo sapiens
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CC(=O)NC[C@H](O)CC[C@@H](CO)NC(=O)c1nc2ccccc2cc1O
- Properties:
- ChEMBL ID: CHEMBL5266540
- Molecular weight: 403.48
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 131.78
- LogP: 1.33
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2100; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: CC(C)CC(=O)NC[C@H]1CC[C@H](NC(=O)c2nc3ccccc3cc2O)[C@H](O)O1
- Properties:
- ChEMBL ID: CHEMBL5285484
- Molecular weight: 401.46
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 120.78
- LogP: 1.7
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in SCID mouse implanted with human MV-411 cells assessed as weight loss at 50 mg/kg, po qd measured 2 to 3 times weekly during treatment and weekly post dose
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
- Properties:
- ChEMBL ID: CHEMBL4171228
- Molecule type: Small molecule
- Molecular weight: 435.49
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.72
- LogP: 5.92
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.37

## 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: COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@H](C)c3ccccn3)c12
- Properties:
- ChEMBL ID: CHEMBL2017291
- Molecule type: Small molecule
- Molecular weight: 415.45
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 98.83
- LogP: 4.16
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-459477 from human recombinant mGlu3 receptor expressed in AV12 cells after 90 mins by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: AV12
- Target name: Metabotropic glutamate receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nnc(S[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)[nH]1
- Properties:
- ChEMBL ID: CHEMBL3616858
- Molecule type: Small molecule
- Molecular weight: 299.31
- Heavy atoms: 20
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 168.21
- LogP: -1.02
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.47

## 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 Ki; relation =; value 69; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: N[C@@]1(C(=O)O)C[C@H](Sc2nnc[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL3616854
- Molecule type: Small molecule
- Molecular weight: 284.3
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 142.19
- LogP: -0.6
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at GHS-R1a (unknown origin)
- Assay organism: Homo sapiens
- Target name: Growth hormone secretagogue receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)C[C@H](O)c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL2413152
- Molecule type: Small molecule
- Molecular weight: 474.61
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 111.45
- LogP: 2.93
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.6; units nM; pChEMBL 9.22

## Query Molecule B
- Canonical SMILES: CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL335799
- Molecule type: Protein
- Molecular weight: 521.62
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 202.94
- LogP: -0.98
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 7.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR Q208D
- Assay organism: Homo sapiens
- Target name: Gonadotropin-releasing hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
- Properties:
- ChEMBL ID: CHEMBL179691
- Molecule type: Small molecule
- Molecular weight: 495.5
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 79.25
- LogP: 4.16
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42.7; units nM; pChEMBL 7.37

## Query Molecule B
- Canonical SMILES: COc1c(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N(CC(C)C)CC(C)C)cc3c2[C@H](C)CNCCc2ccccc2)cc1C
- Properties:
- ChEMBL ID: CHEMBL371722
- Molecule type: Small molecule
- Molecular weight: 609.9
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.36
- LogP: 8.81
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV genotype 1b infected in human HuH7 cells
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(=O)N(C[C@@H](NC(=O)Nc2nc(Cl)c(CCC3CCCCC3)n(CC(=O)Nc3cc(F)ccc3C(=O)NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2=O)C(C)(C)C)C(=O)C1
- Properties:
- ChEMBL ID: CHEMBL4212267
- Molecule type: Small molecule
- Molecular weight: 924.42
- Heavy atoms: 63
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 205.74
- LogP: 7.04
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7100; units nM; pChEMBL 5.15

## Query Molecule B
- Canonical SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL297884
- Preferred name: CILUPREVIR
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 774.94
- Heavy atoms: 55
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 181.31
- LogP: 6.05
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against BESM cells after 88 hrs by HTS assay
- Assay organism: Bos taurus
- Assay cell type: BESM
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL1201203
- Preferred name: BENZTROPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 307.44
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 4.42
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 46000; units nM; pChEMBL 4.34

## Query Molecule B
- Canonical SMILES: CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1
- Properties:
- ChEMBL ID: CHEMBL1419
- Preferred name: SIBUTRAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 279.86
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 4.74
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse NIH3T3 cell line transfected with c-SRC
- Assay organism: Homo sapiens
- Assay cell type: NIH3T3
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1
- Properties:
- ChEMBL ID: CHEMBL214665
- Molecule type: Small molecule
- Molecular weight: 442.9
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 77.97
- LogP: 4.24
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: COc1ccc(Cl)c(Nc2ncnc3ccc(OC)c(OC4CCN(C)CC4)c23)c1
- Properties:
- ChEMBL ID: CHEMBL217977
- Molecule type: Small molecule
- Molecular weight: 428.92
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 68.74
- LogP: 4.52
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.52