jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MCF7 cells assessed as reduction in cell viability at 100 uM after 24 to 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(Cc1ccccc1)NCCc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4464506
- Molecule type: Unknown
- Molecular weight: 314.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 61.96
- LogP: 2.83
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.73

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=S(=O)(NCCc1c[nH]c2ccccc12)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1371590
- Molecule type: Small molecule
- Molecular weight: 300.38
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 61.96
- LogP: 2.69
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Transcription initiation factor TFIID subunit 1-like
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL4648912
- Molecule type: Unknown
- Molecular weight: 552.66
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 114.67
- LogP: 4.85
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 44; units nM; pChEMBL 7.36

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

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Cytomegalovirus Davis infected in human HELF cells assessed as reduction in virus-induced cytopathogenicity incubated for 7 days by Giemsa staining based microscopic analysis
- Assay organism: Cytomegalovirus
- Target name: Cytomegalovirus
- Target type: ORGANISM
- Target organism: Cytomegalovirus

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cn(C/C=C3\OC(=O)C(OCc4ccccc4)=C3OCc3ccccc3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4538303
- Molecule type: Unknown
- Molecular weight: 495.54
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 84.7
- LogP: 5.04
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5740; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: O=C1O/C(=C\Cn2cc(-c3ccc(Br)cc3)nn2)C(OCc2ccccc2)=C1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4567127
- Molecule type: Unknown
- Molecular weight: 544.41
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 75.47
- LogP: 5.79
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
- Assay organism: Homo sapiens
- Target name: Receptor tyrosine-protein kinase erbB-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(F)cc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
- Properties:
- ChEMBL ID: CHEMBL180516
- Molecule type: Small molecule
- Molecular weight: 574.06
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 99.51
- LogP: 6.68
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 78; units nM; pChEMBL 7.11

## Query Molecule B
- Canonical SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL360933
- Molecule type: Small molecule
- Molecular weight: 611.15
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 102.75
- LogP: 6.22
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at rat recombinant GluA1i expressed in Xenopus laevis oocytes by two-electrode voltage clamp assay
- Assay organism: Rattus norvegicus
- Assay cell type: Oocyte
- Target name: Glutamate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NC(Cc1onc(O)c1Cl)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL72366
- Molecule type: Small molecule
- Molecular weight: 206.58
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.58
- LogP: -0.01
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4700; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: O=C(O)C1NCCc2c(O)noc21
- Properties:
- ChEMBL ID: CHEMBL154535
- Molecule type: Small molecule
- Molecular weight: 184.15
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.59
- LogP: -0.35
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 4.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human SH-SY5Y cells at 50 uM after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](OCc6ccccc6)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]1CC[C@H](C)C(=O)NCc1cn(Cc2cscn2)nn1
- Properties:
- ChEMBL ID: CHEMBL4161849
- Molecule type: Small molecule
- Molecular weight: 700.01
- Heavy atoms: 50
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 91.16
- LogP: 8.07
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.71
- 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: COc1ccc(Cn2cc(CNC(=O)[C@@H](C)CC[C@H]3O[C@H]4C[C@H]5[C@@H]6CC[C@@H]7C[C@@H](OCc8ccccc8)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@H]4[C@@H]3C)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4176559
- Molecule type: Small molecule
- Molecular weight: 723.01
- Heavy atoms: 53
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 87.5
- LogP: 8.63
- Rotatable bonds: 12
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in nude mouse xenografted with human HepG2 cells assessed as change in body weight at 40 mg/kg administrated daily for 50 days post implantation
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1ccc(COc2ccc(Nc3ncnc4cc5c(cc34)OCCOCCOCCOCCO5)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4520064
- Molecule type: Unknown
- Molecular weight: 585.58
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 93.19
- LogP: 5.79
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC3 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL535
- Preferred name: SUNITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 398.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55600; units nM; pChEMBL 4.25

## Query Molecule B
- Canonical SMILES: CC1CC(=O)NN=C1c1ccc(NC(=O)Nc2ccc3c(/C=N/c4nccs4)n[nH]c3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3787382
- Molecule type: Small molecule
- Molecular weight: 472.53
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 136.52
- LogP: 4.27
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Influenza A virus (A/Aichi/102/2008(H3N2)) neuraminidase N2 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
- Assay organism: Influenza A virus (A/Aichi/102/2008(H3N2))
- Target name: Neuraminidase
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3819510
- Molecule type: Small molecule
- Molecular weight: 529.47
- Heavy atoms: 36
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 244.39
- LogP: -1.63
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 460.35; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: CCC(CC)OC[C@@H]1CC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O.O=P(O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3818159
- Molecule type: Small molecule
- Molecular weight: 396.38
- Heavy atoms: 26
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 179.41
- LogP: 0.13
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 8.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells after 24 hrs by MTS 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: C[C@@H]1O[C@@H](OCC#Cc2c(-c3ccccc3)oc3ccccc23)C[C@H](N)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1643166
- Molecule type: Small molecule
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.85
- LogP: 3.29
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: C[C@@H]1O[C@@H](OCC#Cc2c(-c3ccccc3)oc3ccccc23)CC[C@@H]1N
- Properties:
- ChEMBL ID: CHEMBL1643174
- Molecule type: Small molecule
- Molecular weight: 361.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.62
- LogP: 4.32
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BRD2-BD1/2 (unknown origin) by HTRF analysis
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3cn(C)c(=O)c4[nH]ccc34)cc21
- Properties:
- ChEMBL ID: CHEMBL5434556
- Molecular weight: 497.6
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 104.68
- LogP: 4.69
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31; units nM; pChEMBL 7.51

## Query Molecule B
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL1957266
- Molecule type: Small molecule
- Molecular weight: 457
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.37
- LogP: 5.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A431 cells
- 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: OCc1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)cc1F
- Properties:
- ChEMBL ID: CHEMBL4789027
- Molecule type: Unknown
- Molecular weight: 378.41
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 94.06
- LogP: 3.4
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5800; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: CCOc1ccccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4776396
- Molecule type: Unknown
- Molecular weight: 374.44
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 83.06
- LogP: 4.17
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antioxidant activity assessed as morpholinosydnonimine-derived peroxynitrite free radical scavenging activity after 5 mins by spectrophotometry
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL2043372
- Molecule type: Small molecule
- Molecular weight: 646.82
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 170.82
- LogP: 4.33
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20400; units nM; pChEMBL 4.69

## Query Molecule B
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL2043373
- Molecule type: Small molecule
- Molecular weight: 808.96
- Heavy atoms: 57
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 14
- TPSA: 249.97
- LogP: 1.59
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of reticulocytes production in C57BL/6 mouse at 20 mg/kg, po measured at day 3 and 3 days post-dose
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)CNC(=O)c1ncc(C2=CCN(S(=O)(=O)Cc3ccc(C(F)(F)F)cc3)CC2)cc1O
- Properties:
- ChEMBL ID: CHEMBL5175552
- Molecular weight: 499.47
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 136.9
- LogP: 2.24
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.53

## 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=C(O)CNC(=O)c1ncc(C2=CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1O
- Properties:
- ChEMBL ID: CHEMBL5179640
- Molecular weight: 465.92
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 136.9
- LogP: 1.87
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against chloroquine resistant Plasmodium falciparum K1 assessed as inhibition of plasmodial growth measured after 48 hrs by flow cytometry analysis
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(O[C@@H](c3ccc(Cl)cc3)c3ccccn3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5641773
- Molecular weight: 487.97
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 102.64
- LogP: 4.6
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7219; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: O=S(=O)(c1cc(Cl)ccc1Cl)N1CCC(O[C@H](c2ccc(Cl)cc2)c2ccccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL5647596
- Molecular weight: 511.86
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.5
- LogP: 6
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.62