jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for TYK2(JH1domain-catalytic) kinase domain
- Target name: Non-receptor tyrosine-protein kinase TYK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL477772
- Preferred name: PAZOPANIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 437.53
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.03
- LogP: 3.14
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3400; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL601719
- Preferred name: CRIZOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 450.35
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.99
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against HEK293 cells at 52 to 65 uM after 72 hrs by CellTiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CCC[C@]21C
- Properties:
- ChEMBL ID: CHEMBL3617242
- Molecule type: Small molecule
- Molecular weight: 469.03
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.24
- LogP: 6.81
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.39

## 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: CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)c3cccs3)CCC[C@]21C
- Properties:
- ChEMBL ID: CHEMBL3617249
- Molecule type: Small molecule
- Molecular weight: 395.61
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.1
- LogP: 6.31
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity in vitro
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C1CCC2(CC1)OOCCCOO2
- Properties:
- ChEMBL ID: CHEMBL27792
- Molecule type: Small molecule
- Molecular weight: 244.33
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.92
- LogP: 3.22
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: C1CCCCCC2(CCCCC1)OOCCCOO2
- Properties:
- ChEMBL ID: CHEMBL30214
- Molecule type: Small molecule
- Molecular weight: 272.38
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.92
- LogP: 4.29
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as reduction in cell viability after 72 hrs 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: O=C(N/N=C/c1ccc(F)cc1)N1CCc2ncnc(Nc3cccc(Br)c3)c2C1
- Properties:
- ChEMBL ID: CHEMBL4225825
- Molecule type: Small molecule
- Molecular weight: 469.32
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 82.51
- LogP: 4.22
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2270; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: O=C(N/N=C/c1ccccc1)N1CCc2ncnc(Nc3cccc(Br)c3)c2C1
- Properties:
- ChEMBL ID: CHEMBL4228760
- Molecule type: Small molecule
- Molecular weight: 451.33
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 82.51
- LogP: 4.08
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VEGFR2 by HTRF assay in presence of 8 uM ATP
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NCc1ccncc1
- Properties:
- ChEMBL ID: CHEMBL153843
- Molecule type: Small molecule
- Molecular weight: 371.36
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 54.02
- LogP: 4.96
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL101253
- Preferred name: VATALANIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 346.82
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.7
- LogP: 5.01
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 7.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro cytotoxicity against human ovarian carcinoma cell line SKOV-3 using sulforhodamine B (SRB) assay
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC2CC(C)(CN2CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CC6(C)CC5CC(C)(C)C6)cc4nc3c2)C1
- Properties:
- ChEMBL ID: CHEMBL79536
- Molecule type: Small molecule
- Molecular weight: 623.89
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.57
- LogP: 7.85
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: CC1CCCN(CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC(C)C5)cc4nc3c2)C1
- Properties:
- ChEMBL ID: CHEMBL83173
- Molecule type: Small molecule
- Molecular weight: 515.7
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.57
- LogP: 5.51
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as cell growth inhibition incubated for 48 hrs 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: Cc1sc(Br)c(C(=O)NCC(=O)N2CCCC2)c1-c1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL5423000
- Molecular weight: 425.32
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 3.98
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42620; units nM; pChEMBL 4.37

## Query Molecule B
- Canonical SMILES: Cc1sc([Se]c2sc(C)c(-c3cccc(Cl)c3)c2C(=O)NC(CO)C(=O)N2CCCC2)c(C(=O)NC(CO)C(=O)N2CCCC2)c1-c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5395404
- Molecular weight: 862.76
- Heavy atoms: 53
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 139.28
- LogP: 4.15
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The minimun drug concentration that gives rise to colonies containing fewer than 50 cells after incubation at 37 degree C against chinese hamster ovary cells 20 fold resistant to fluoroudine
- Assay organism: Cricetulus griseus
- Assay cell type: CHO
- Target name: CHO
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL429865
- Molecule type: Small molecule
- Molecular weight: 554.46
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 181.68
- LogP: 1.58
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL3143031
- Molecule type: Small molecule
- Molecular weight: 596.5
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 13
- TPSA: 187.75
- LogP: 2.15
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 reverse transcriptase assessed as residual enzyme activity at 50 uM after 1 hr by ELISA
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cccc2nc(-c3ccccc3Cl)c(NC3CCCCC3)n12
- Properties:
- ChEMBL ID: CHEMBL1807340
- Molecule type: Small molecule
- Molecular weight: 339.87
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.33
- LogP: 5.71
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1550; units nM; pChEMBL 5.81

## Query Molecule B
- Canonical SMILES: N#Cc1cccc2nc(-c3ccccc3Cl)c(NC3CCCCC3)n12
- Properties:
- ChEMBL ID: CHEMBL1807342
- Molecule type: Small molecule
- Molecular weight: 350.85
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 53.12
- LogP: 5.27
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against methicillin-susceptible Staphylococcus aureus Smith diffuse infected in Wistar rat assessed as reduction in infection administered as solution by soaking of graft after 7 days relative to control
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3133927
- Molecule type: Protein
- Molecular weight: 869.98
- Heavy atoms: 63
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 11
- TPSA: 311.4
- LogP: -1.48
- Rotatable bonds: 20
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.05

## 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: C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL3133924
- Molecule type: Protein
- Molecular weight: 886.96
- Heavy atoms: 64
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 12
- TPSA: 363.28
- LogP: -3.11
- Rotatable bonds: 23
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against [3H]flunitrazepam binding to benzodiazepine receptor from bovine cerebral cortex
- Assay tissue: Cerebral cortex
- Target name: GABA-A receptor; anion channel
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: C[C@@H](NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL82723
- Molecule type: Small molecule
- Molecular weight: 305.25
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 142.4
- LogP: 0.85
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.32

## 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: CCOC(=O)[C@@H](C)NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
- Properties:
- ChEMBL ID: CHEMBL306719
- Molecule type: Small molecule
- Molecular weight: 333.3
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 131.4
- LogP: 1.33
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Average Binding Constant for PCTK1; NA=Not Active at 10 uM
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 16
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL553
- Preferred name: ERLOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 393.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.73
- LogP: 3.41
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL24828
- Preferred name: VANDETANIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 475.36
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 62.74
- LogP: 4.43
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. Counterscreen for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS): Luminescence-based cell-based high throughput dose response assay to identify compounds that are cytotoxic to Jurkat human T lymphocyte cells. (Class of assay: confirmatory)
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1cccc(OCCCC(=O)Nc2nc3ccccc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL1310024
- Molecule type: Small molecule
- Molecular weight: 309.37
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.01
- LogP: 3.67
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.68

## 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 IC50; value 29603; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: Cc1cccc(OCCCC(=O)Nc2ccc(Br)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL1408240
- Molecule type: Small molecule
- Molecular weight: 348.24
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.56
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@](C)(N)COc1ccc(-c2ccncc2)cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5074777
- Molecule type: Unknown
- Molecular weight: 352.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.14
- LogP: 4.91
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.8

## 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 IC50; relation =; value 630; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C(F)F
- Properties:
- ChEMBL ID: CHEMBL5088205
- Molecule type: Unknown
- Molecular weight: 384.42
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.14
- LogP: 5.77
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu, Tyr) 4:1 peptide as substrate incubated for 40 mins in presence of 10 uM ATP by ADP-Glo luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCO4)c1
- Properties:
- ChEMBL ID: CHEMBL4778159
- Molecule type: Unknown
- Molecular weight: 304.31
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.06
- LogP: 3.02
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24; units nM; pChEMBL 7.62

## Query Molecule B
- Canonical SMILES: Fc1c(Br)cc(Cl)cc1Nc1ncnc2cc3c(cc12)OCCO3
- Properties:
- ChEMBL ID: CHEMBL4793944
- Molecule type: Unknown
- Molecular weight: 410.63
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.27
- LogP: 4.7
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.11