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: Inhibition of HDAC in human PBMC assessed as increase in acetylation of alpha-tubulin at 5 to 10 uM after 6 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NOCc1ccc(B(O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL4165385
- Molecule type: Small molecule
- Molecular weight: 398.27
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 107.89
- LogP: 1.89
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.25

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OCCCCCCC(=O)NOCc1ccc(B(O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL4175999
- Molecule type: Small molecule
- Molecular weight: 580.44
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 143.86
- LogP: 2.29
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: DNA cross-link repair 1A protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](CNc3c(Nc4ccccc4O)c(=O)c3=O)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4877464
- Molecule type: Unknown
- Molecular weight: 428.4
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 162.75
- LogP: -0.35
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.26

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](Nc3c(N(C)O)c(=O)c3=O)[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4850422
- Molecule type: Unknown
- Molecular weight: 366.33
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 153.96
- LogP: -1.97
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1
## 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(-c2cc(C(=O)N/N=C(\C=C\c3ccc(Cl)cc3)c3ccc(N)cc3)c3ccccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5287460
- Molecular weight: 533.03
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.6
- LogP: 6.99
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1910; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2cc(C(=O)N/N=C(\C=C\c3ccc(Cl)cc3)c3ccc(N)cc3)c3ccccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5278588
- Molecular weight: 517.03
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.37
- LogP: 7.29
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells assessed as reduction in cell viability measured after 48 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1cccc(Nc2c3ccccc3nc3sc(NCCN4CCCCC4)nc23)c1
- Properties:
- ChEMBL ID: CHEMBL5274504
- Molecular weight: 438
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 53.08
- LogP: 6.14
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5690; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: Cc1cccc(N(c2cccc(Cl)c2)c2c3ccccc3nc3scnc23)c1
- Properties:
- ChEMBL ID: CHEMBL5270169
- Molecular weight: 401.92
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 29.02
- LogP: 7.28
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against Murine P388 leukemia cells
- Assay organism: Mus musculus
- Assay cell type: P388
- Target name: P388
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(CCCNC(=O)c1cccc2nc3ccccc3nc12)CCCNC(=O)c1cccc2nc3ccccc3nc12
- Properties:
- ChEMBL ID: CHEMBL27300
- Molecule type: Small molecule
- Molecular weight: 557.66
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 113
- LogP: 4.75
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 520; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: Cc1ccc(Cl)c2nc3cccc(C(=O)NCCCN(C)CCCNC(=O)c4cccc5nc6c(Cl)ccc(C)c6nc45)c3nc12
- Properties:
- ChEMBL ID: CHEMBL26944
- Molecule type: Small molecule
- Molecular weight: 654.6
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 113
- LogP: 6.67
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Positive modulation of human GluA2 flip receptor by FLIPR assay
- Assay organism: Homo sapiens
- Target name: Glutamate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2ccccc2F)cc1
- Properties:
- ChEMBL ID: CHEMBL1290613
- Molecule type: Small molecule
- Molecular weight: 376.5
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 3.22
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: CC(C)S(=O)(=O)N[C@H]1CN(c2ccccc2)C[C@@H]1c1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1290165
- Molecule type: Small molecule
- Molecular weight: 513.69
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.58
- LogP: 4.03
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A431 cells after 96 hrs by SRB assay
- 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: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL269277
- Preferred name: BETULINIC ACID
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 456.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.09
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12600; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL295602
- Preferred name: METHYL BETULINATE
- Molecule type: Small molecule
- Molecular weight: 470.74
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 7.18
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.57
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: JIMT-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCOC[C@H](CO[C@@H]1O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]1N)OC
- Properties:
- ChEMBL ID: CHEMBL4072320
- Molecule type: Small molecule
- Molecular weight: 490.73
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 129.42
- LogP: 3.25
- Rotatable bonds: 22
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.17

## 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
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: COCCn1cc(NC(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)c2cccnc21
- Properties:
- ChEMBL ID: CHEMBL5613383
- Molecular weight: 407.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 74.61
- LogP: 4.13
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against HEK293T cells assessed as decrease in cell survival at 20 times MIC after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: HEK-293T
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL4227690
- Molecule type: Small molecule
- Molecular weight: 659.57
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 105.06
- LogP: 6.84
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.24

## 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: Cc1noc(C)c1S(=O)(=O)NCCO/N=C1\C[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)c2cc(Br)c(C(C)C)cc21
- Properties:
- ChEMBL ID: CHEMBL4226506
- Molecule type: Small molecule
- Molecular weight: 610.57
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 131.09
- LogP: 5.43
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: toxic
- Assay description: Compound was evaluated for anti-Tat activity in the HeLa-TAT-Luc cell assay against human immunodeficiency virus at 50 uM concentration (Untreated cells);toxic at this dose
- 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: C=C1C(=O)c2ccc3ccccc3c2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL426615
- Molecule type: Small molecule
- Molecular weight: 432.47
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 4.54
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.44

## 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 Inhibition; units %; comment Toxic

## Query Molecule B
- Canonical SMILES: COc1cc(C2C(=O)OCC2C(=O)c2cccc3ccccc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL184091
- Molecule type: Small molecule
- Molecular weight: 406.43
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 4.01
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VEGFR2 in bortezomib Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
- Assay organism: Homo sapiens
- Assay cell type: Bortezomib-resistant RPMI-8226
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2105717
- Preferred name: CABOZANTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 501.51
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.78
- LogP: 5.54
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3982.1; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL1230609
- Preferred name: FORETINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 632.66
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.25
- LogP: 5.77
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as DPPH radical scavenging activity up to 100 uM by spectrophotometry
- Target name: Radical scavenging activity
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccccc1-c1cc2cc(Br)ccc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL3237817
- Molecule type: Small molecule
- Molecular weight: 345.15
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.51
- LogP: 3.92
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## 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: O=C(O)c1ccccc1-c1cc2c(O)cccc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL3237816
- Molecule type: Small molecule
- Molecular weight: 282.25
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.74
- LogP: 2.86
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human COLO-357 cells assessed as inhibition of cell growth incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: COLO357
- Target name: COLO357
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/C=C/C(=O)OCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2cc3cc(COC(C)=O)oc3cc21
- Properties:
- ChEMBL ID: CHEMBL4797732
- Molecule type: Unknown
- Molecular weight: 563.6
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 122.53
- LogP: 4.97
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: C/C=C/C=C/C(=O)OCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(C(=O)OC)cc21
- Properties:
- ChEMBL ID: CHEMBL4743585
- Molecule type: Unknown
- Molecular weight: 509.56
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 109.39
- LogP: 3.95
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human MAO-A using kynuramine as substrate after 30 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4228740
- Molecule type: Small molecule
- Molecular weight: 386.52
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 43.7
- LogP: 3.99
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 9900; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CCN(CCCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4225991
- Molecule type: Small molecule
- Molecular weight: 400.54
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 43.7
- LogP: 4.38
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Phosphodiesterase 9
- Assay organism: Homo sapiens
- Target name: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
- Properties:
- ChEMBL ID: CHEMBL192
- Preferred name: SILDENAFIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 474.59
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 113.42
- LogP: 1.61
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.55

## 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 IC50; relation =; value 3400; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12
- Properties:
- ChEMBL ID: CHEMBL1520
- Preferred name: VARDENAFIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 488.61
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 112.9
- LogP: 2.07
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.34