jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of GSH depletion in human A549 cells by fluorimetry
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3OC2CO)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3601938
- Molecule type: Small molecule
- Molecular weight: 464.43
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 138.82
- LogP: 3.46
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.36

## 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: COc1cc(C2Oc3cc(C4CC(=O)c5c(O)cc(O)cc5O4)ccc3OC2c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)on2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4583969
- Molecule type: Unknown
- Molecular weight: 690.58
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 169.81
- LogP: 7.03
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Thymidine kinase
- Target type: SINGLE PROTEIN
- Target organism: Varicella-zoster virus

## Reference Molecule A
- Canonical SMILES: CCCCCc1ccc(-c2cc3cn([C@@H]4O[C@H](CO)[C@@H](O)C4(F)F)c(=O)nc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL585089
- Molecule type: Small molecule
- Molecular weight: 434.44
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.72
- LogP: 3.28
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: CCCCCc1ccc(-c2cc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@@H]4F)c(=O)nc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL565998
- Molecule type: Small molecule
- Molecular weight: 416.45
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.72
- LogP: 2.98
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]Epibatidine from rat alpha4beta4 nAChR
- Assay organism: Rattus norvegicus
- Target name: Neuronal acetylcholine receptor; alpha4/beta4
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCNC(=O)OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
- Properties:
- ChEMBL ID: CHEMBL2178336
- Molecule type: Small molecule
- Molecular weight: 346.39
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 98.51
- LogP: 1.77
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 355; units nM; pChEMBL 6.45

## Query Molecule B
- Canonical SMILES: CN1CCC[C@H]1COc1cncc(-c2cc(CCO)no2)c1
- Properties:
- ChEMBL ID: CHEMBL2178330
- Molecule type: Small molecule
- Molecular weight: 303.36
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.62
- LogP: 1.74
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type BRAF (unknown origin)
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase B-raf
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCNc1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1)NO
- Properties:
- ChEMBL ID: CHEMBL5618517
- Molecular weight: 682.75
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 146.2
- LogP: 7.02
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.71; units nM; pChEMBL 8.77

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NCCCCCCC(=O)NO)n2)s1
- Properties:
- ChEMBL ID: CHEMBL5618301
- Molecular weight: 662.76
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 146.2
- LogP: 6.65
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 8.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory constant of compound in presence of Gpp(NH)p calculated for the low affinity components of the [3H]spiroperidol binding to Dopamine receptor D2
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H](C(=O)NCC(N)=O)N1CC(=O)N2CCC[C@H]2C1=O
- Properties:
- ChEMBL ID: CHEMBL332740
- Molecule type: Small molecule
- Molecular weight: 324.38
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 112.81
- LogP: -1.16
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 172; units nM; pChEMBL 6.76

## Query Molecule B
- Canonical SMILES: NC(=O)[C@H]1CS[C@@H]2C[C@@H](N3CC(=O)N4CCC[C@H]4C3=O)C(=O)N12
- Properties:
- ChEMBL ID: CHEMBL607228
- Molecule type: Small molecule
- Molecular weight: 338.39
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 104.02
- LogP: -1.65
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 6.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity in KB cells.
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1n[nH]c(=O)c2c1c(Br)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2092812
- Molecule type: Small molecule
- Molecular weight: 361.15
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 146.62
- LogP: -1.32
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: Nc1nnc(O)c2c1c(Cl)cn2C1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL611857
- Molecule type: Small molecule
- Molecular weight: 316.7
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 146.88
- LogP: -1.02
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
- Assay organism: Homo sapiens
- Target name: CDK8/Cyclin C
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc2nccc(NCCc3ccccc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4855789
- Molecule type: Unknown
- Molecular weight: 273.34
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.71
- LogP: 3.76
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.79

## 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 IC50; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1ccc2nccc(NCCc3ccccc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4863646
- Molecule type: Unknown
- Molecular weight: 293.33
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.06
- LogP: 3.8
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of lipopolysaccharide stimulated TNF-alpha release in human PBMC
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: PBMC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(N2C(=O)c3cccc(N)c3C2=O)CCC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL296576
- Molecule type: Small molecule
- Molecular weight: 287.27
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.57
- LogP: 0.06
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.56

## 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 IC50; relation =; value 44; units nM; pChEMBL 7.36

## Query Molecule B
- Canonical SMILES: Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL1788309
- Molecule type: Small molecule
- Molecular weight: 273.25
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.57
- LogP: -0.33
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PTP1B by pNPP hydrolase assay
- Target name: Tyrosine-protein phosphatase non-receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)C(NCc4ccc([N+](=O)[O-])cc4)CC[C@]23C)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL1163220
- Molecule type: Small molecule
- Molecular weight: 592.82
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.7
- LogP: 7.36
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6580; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL1164260
- Molecule type: Small molecule
- Molecular weight: 458.68
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 5.66
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SARS-COV2 main protease
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65
- Properties:
- ChEMBL ID: CHEMBL286494
- Preferred name: HYPERICIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 504.45
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 155.52
- LogP: 5.08
- Rotatable bonds: 0
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19340; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
- Properties:
- ChEMBL ID: CHEMBL289277
- Preferred name: EMODIN
- Molecule type: Small molecule
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 1.89
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 4.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human K562 cells
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2conc2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4176182
- Molecule type: Small molecule
- Molecular weight: 251.28
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.26
- LogP: 4.02
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Signal transducer and activator of transcription 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccccc2C)cc1
- Properties:
- ChEMBL ID: CHEMBL2431990
- Molecule type: Small molecule
- Molecular weight: 640.8
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 115.22
- LogP: 7.18
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2600; units nM; pChEMBL 5.58; comment 651772

## Query Molecule B
- Canonical SMILES: CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1829870
- Molecule type: Small molecule
- Molecular weight: 612.75
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 115.22
- LogP: 6.66
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [11C](R)-PK1119 from Sprague-Dawley rat brain PBR
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Translocator protein
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)N(Cc1ccccc1OC(C)C)c1ccc(Cl)cc1Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL205767
- Molecule type: Small molecule
- Molecular weight: 409.91
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.77
- LogP: 6.47
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.19; units nM; pChEMBL 9.72

## Query Molecule B
- Canonical SMILES: CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
- Properties:
- ChEMBL ID: CHEMBL481537
- Preferred name: PK-11195
- Molecule type: Small molecule
- Molecular weight: 352.87
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 33.2
- LogP: 5.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 9.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type dephosphorylated form of PAK1 (249 to 545) (unknown origin) expressed in Escherichia coli using 5-Fluo-Ahx-AKRRRLSSLRA-COOH as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins by Caliper assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase PAK 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1c2ccc(F)cc2N=C(N[C@H]2CCN(C(=O)OC(C)(C)C)C2)c2cc(Cl)ccc21
- Properties:
- ChEMBL ID: CHEMBL3609370
- Molecule type: Small molecule
- Molecular weight: 458.97
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.17
- LogP: 5.63
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: CCN1c2ccc(F)cc2N=C(N[C@H]2CCN(C(=O)NC(C)(C)C)C2)c2cc(Cl)ccc21
- Properties:
- ChEMBL ID: CHEMBL3609371
- Molecule type: Small molecule
- Molecular weight: 457.98
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 59.97
- LogP: 5.2
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human SW620 cells at 10 uM after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: SW-620
- Target name: SW-620
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(N)sc1Sc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3326839
- Molecule type: Small molecule
- Molecular weight: 435.36
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 73.8
- LogP: 5.19
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.45

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc2nc(Sc3nnc(N)s3)n(Cc3ccccc3)c(=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL3326846
- Molecule type: Small molecule
- Molecular weight: 381.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 86.69
- LogP: 3.34
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiplasmodial activity against Plasmodium berghei ANKA expressing GFP infected in mouse assessed as mouse cured from disease at 50 mg/kg, po qd for 4 days
- Assay organism: Plasmodium berghei
- Target name: Plasmodium berghei
- Target type: ORGANISM
- Target organism: Plasmodium berghei

## Reference Molecule A
- Canonical SMILES: C[S+]([O-])c1ccc(-c2cnn3ccc(-c4cccc(S(=O)(=O)C5CC5)c4)cc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3628404
- Molecule type: Small molecule
- Molecular weight: 436.56
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 74.5
- LogP: 4.34
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.44

## 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: CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(C(F)(F)F)c4)nn23)cc1
- Properties:
- ChEMBL ID: CHEMBL3234077
- Molecule type: Small molecule
- Molecular weight: 417.41
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 64.33
- LogP: 4.49
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 1