jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Antimicrobial activity against Staphylococcus aureus 29213 assessed as effect on planktonic growth at PC75 after 2 to 24 hrs
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCCCCCCc1ccc(C(=O)NCCn2cc(Cc3c(Br)[nH]c4ccccc34)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL3219482
- Molecule type: Small molecule
- Molecular weight: 522.49
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.6
- LogP: 6.06
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.22

## 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: O=C(NCCn1cc(Cc2c[nH]c3ccccc23)nn1)c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL3219477
- Molecule type: Small molecule
- Molecular weight: 363.4
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.6
- LogP: 2.92
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 3B
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccc3c(c2)OCO3)NC(=O)c2cccc(N)c2Cl)CSC1(C)C
- Properties:
- ChEMBL ID: CHEMBL403526
- Molecule type: Small molecule
- Molecular weight: 653.2
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 143.22
- LogP: 3.97
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(N)c2Cl)CSC1(C)C
- Properties:
- ChEMBL ID: CHEMBL404154
- Molecule type: Small molecule
- Molecular weight: 595.17
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.76
- LogP: 3.93
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Pseudomonas aeruginosa PA14 (DSM 19882) assessed as inhibition of bacterial growth measured after 18 to 48 hrs by microbroth dilution assay
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C(=O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21CO
- Properties:
- ChEMBL ID: CHEMBL5289061
- Molecular weight: 466.66
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 118.22
- LogP: 2.68
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.41

## 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: C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C(=O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL5285877
- Molecular weight: 450.66
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 97.99
- LogP: 3.7
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells assessed as reduction in cell viability after 48 hrs by sulforhodamine B colorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)COC(=O)Nc1cc2cccc3ccc4cccc1c4c32
- Properties:
- ChEMBL ID: CHEMBL3356335
- Molecule type: Small molecule
- Molecular weight: 317.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 5.79
- Rotatable bonds: 3
- 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 = 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 30400; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: CN1CCN(C(=O)CCC(=O)Nc2cc3cccc4ccc5cccc2c5c43)CC1
- Properties:
- ChEMBL ID: CHEMBL3356339
- Molecule type: Small molecule
- Molecular weight: 399.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.65
- LogP: 4.08
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MRC5 cells assessed as cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MRC5
- Target name: MRC5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO)c1cncc(C(=O)O[C@H]2C[C@H](n3cc(F)c(=O)[nH]c3=O)O[C@@H]2CO)c1
- Properties:
- ChEMBL ID: CHEMBL3793774
- Molecule type: Small molecule
- Molecular weight: 623.48
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 234.13
- LogP: -1.93
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 84500; units nM; pChEMBL 4.07

## Query Molecule B
- Canonical SMILES: O=C(O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO)c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL3793447
- Molecule type: Small molecule
- Molecular weight: 395.3
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 153.76
- LogP: 0.09
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ERaplha by multiplexed assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCNCCCF)cc2F)N1CC1(F)COC1
- Properties:
- ChEMBL ID: CHEMBL5425697
- Molecular weight: 505.56
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 49.52
- LogP: 4.85
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.5; units nM; pChEMBL 9.3

## Query Molecule B
- Canonical SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)ccc(OCCNCCCF)c2F)N1C[C@H](C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5430566
- Molecular weight: 503.57
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 77.59
- LogP: 4.83
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: NCI-H647
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCC/C=C\CC(=O)N[C@H]1COC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](C(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5286325
- Molecular weight: 787.02
- Heavy atoms: 56
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 229.58
- LogP: 2.35
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.08

## 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: CCCCCC/C=C\CC(=O)N[C@@H](CO)C(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5267741
- Molecular weight: 805.03
- Heavy atoms: 57
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 9
- TPSA: 260.81
- LogP: 1.87
- Rotatable bonds: 27
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of replication of HCV 1b BK RNA in Huh5-2 cells in presence of 10% fetal calf serum
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh-5-2
- Target name: Huh-5-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(Cc1ccccc1)c1ccccc1-3
- Properties:
- ChEMBL ID: CHEMBL440992
- Molecule type: Small molecule
- Molecular weight: 450.58
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 45.47
- LogP: 7.07
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 550; units nM; pChEMBL 6.26

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCc1ccccc1-3
- Properties:
- ChEMBL ID: CHEMBL216384
- Molecule type: Small molecule
- Molecular weight: 359.47
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 42.23
- LogP: 6
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against human farnesyltransferase
- Assay organism: Homo sapiens
- Target name: Protein farnesyltransferase
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCC1CC1)C1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)Cc1ccncc1
- Properties:
- ChEMBL ID: CHEMBL425032
- Molecule type: Small molecule
- Molecular weight: 608.97
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.43
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: O=C(CC1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)Cc1ccncc1)NC1CC1
- Properties:
- ChEMBL ID: CHEMBL200606
- Molecule type: Small molecule
- Molecular weight: 608.97
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.43
- LogP: 4.5
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration of compound required to protect C3H/3T3 embryo murine fibroblasts against the MSV induced transformation
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H]1NC(=O)C2NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)c3cc(Oc4ccc(CC(NC(=O)OCc5ccccc5)C(=O)O)cc4Cl)c(O)c(c3)Oc3ccc(cc3Cl)C2O)c2ccc(O)c(c2)-c2c1cc(O)c(CNC1C3CC4CC(C3)CC1C4)c2O
- Properties:
- ChEMBL ID: CHEMBL267216
- Molecule type: Small molecule
- Molecular weight: 1316.21
- Heavy atoms: 93
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 18
- TPSA: 359.2
- LogP: 9.2
- Rotatable bonds: 13
- Ring count: 13
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 26000; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: CNC(=O)[C@@H]1NC(=O)C2NC(=O)C(NC(=O)C3NC(=O)C4NC(=O)C(NC(=O)C(N)c5ccc(O)c(c5)Oc5cc(O)cc4c5)C(O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)c2ccc(O)c(c2)-c2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)cc21
- Properties:
- ChEMBL ID: CHEMBL3215341
- Molecule type: Small molecule
- Molecular weight: 1908.72
- Heavy atoms: 134
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 34
- TPSA: 674.44
- LogP: 0.17
- Rotatable bonds: 19
- Ring count: 16
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 4.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DYRK1A (unknown origin)
- Assay organism: Homo sapiens
- Target name: Dual specificity tyrosine-phosphorylation-regulated kinase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=N)c1nc2ccc3ncnc(Nc4ccc(F)cc4F)c3c2s1
- Properties:
- ChEMBL ID: CHEMBL2386748
- Molecule type: Small molecule
- Molecular weight: 371.37
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 83.78
- LogP: 4.23
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.94; units nM; pChEMBL 9.03

## Query Molecule B
- Canonical SMILES: COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1
- Properties:
- ChEMBL ID: CHEMBL2386747
- Molecule type: Small molecule
- Molecular weight: 404.28
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 83.78
- LogP: 5.26
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 9.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticoagulant activity in 0.3 pM recombinant coagulation factor 11a stimulated human CTI-citrated plasma assessed as inhibition of thrombin generation incubated for 5 mins by calibrated automated thrombogram analysis
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Plasma
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
- Properties:
- ChEMBL ID: CHEMBL231779
- Preferred name: APIXABAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 459.51
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 110.76
- LogP: 2.7
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 115.7; units nM; pChEMBL 6.94

## Query Molecule B
- Canonical SMILES: Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3ccc4[nH]c(C)nc4c3)c(Cl)c2)n1
- Properties:
- ChEMBL ID: CHEMBL3627897
- Molecule type: Small molecule
- Molecular weight: 523.4
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.49
- LogP: 5.77
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum NF54 late gametocytes transfected with luciferase gene incubated for 48 hrs by luciferase reporter gene assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL405110
- Preferred name: METHYLENE BLUE ANHYDROUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.86
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 19.37
- LogP: 0.87
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 143; units nM; pChEMBL 6.84

## Query Molecule B
- Canonical SMILES: Cc1n(C(C)C)c2c([n+]1C(C)C)C(=O)c1ccccc1C2=O.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4465998
- Molecule type: Unknown
- Molecular weight: 377.28
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 42.95
- LogP: 0.03
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.18
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: MDR
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL348475
- Preferred name: TARIQUIDAR
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 646.74
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.25
- LogP: 6.37
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 16.3; units nM; pChEMBL 7.79

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(F)ccc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL265750
- Molecule type: Small molecule
- Molecular weight: 604.68
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.79
- LogP: 6.5
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: K obs / 1
- Label type: binary
- Binary semantics: activity
- Assay description: The bimolecular rate constant Kobs/[I] to inhibit human leukocyte elastase (HLE) was determined; IA denotes inactive
- Target name: Neutrophil elastase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c2ccccc2c(=O)n1OS(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL16501
- Molecule type: Small molecule
- Molecular weight: 318.31
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.23
- LogP: 0.51
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.76

## 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 K obs / 1; comment Not Active

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)On1c(=O)[nH]c2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL277164
- Molecule type: Small molecule
- Molecular weight: 256.24
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.23
- LogP: -0.92
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0