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: Inhibition of human recombinant DNMT1 expressed in Sf9 cells assessed as remaining activity at 2 mM after 3 hrs by scintillation counting in presence of [3H]S-adenosyl methionine
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: DNA (cytosine-5)-methyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL1564869
- Molecule type: Small molecule
- Molecular weight: 334.33
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 90.47
- LogP: 2.46
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- 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: CN1CC2ON=C(c3ccccc3)C2C1
- Properties:
- ChEMBL ID: CHEMBL1916675
- Molecule type: Small molecule
- Molecular weight: 202.26
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 24.83
- LogP: 1.35
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of human microsomal triglyceride transfer protein in HepG2 cells using apoB secretion assay
- Assay cell type: HepG2
- Target name: Microsomal triglyceride transfer protein large subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(nc(C)n2CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)c1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL355007
- Molecule type: Small molecule
- Molecular weight: 754.78
- Heavy atoms: 55
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.02
- LogP: 10.41
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.03; units nM; pChEMBL 10.52

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc2c1ncn2CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)c1ccccc1-c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL353385
- Molecule type: Small molecule
- Molecular weight: 726.72
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.02
- LogP: 9.79
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 9.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of KIAA1363 hydrolase
- Target name: Neutral cholesterol ester hydrolase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCc1ccccc1)c1nnn[nH]1
- Properties:
- ChEMBL ID: CHEMBL456450
- Molecule type: Small molecule
- Molecular weight: 258.33
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.53
- LogP: 2.58
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60000; units nM; pChEMBL 4.22

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
- Properties:
- ChEMBL ID: CHEMBL178398
- Molecule type: Small molecule
- Molecular weight: 335.41
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 68.88
- LogP: 4.51
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]- apomorphine radioligand binding at the dopamine binding site of rat caudate
- Target name: Dopamine receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CCC(=C2c3cc(SC(F)(F)F)ccc3C=Cn3cccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL424967
- Molecule type: Small molecule
- Molecular weight: 376.45
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 8.17
- LogP: 5.57
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: CN1CCC(=C2c3cc(Br)ccc3C=Cn3cccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL368578
- Molecule type: Small molecule
- Molecular weight: 355.28
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 8.17
- LogP: 4.72
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 8.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2
- Properties:
- ChEMBL ID: CHEMBL564829
- Preferred name: MILCICLIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 460.59
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 91.21
- LogP: 2.57
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45; units nM; pChEMBL 7.35

## Query Molecule B
- Canonical SMILES: C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=N)(=O)C3CC3)cc2)ncc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4442620
- Preferred name: RONICICLIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 430.45
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 108.19
- LogP: 3.96
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Metal chelating activity of the compound assessed as Al3+ complex formation after 30 mins by UV-Vis spectrometry
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCN(CC)C(=O)Oc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL3401002
- Molecule type: Small molecule
- Molecular weight: 427.45
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 87.44
- LogP: 4.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.55

## 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: CCN(CC)C(=O)Oc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL3401009
- Molecule type: Small molecule
- Molecular weight: 413.43
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 98.44
- LogP: 4.02
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human NCI-H460 cells by methylene blue staining method
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)O[C@H]2[C@H](O[C@H]3[C@H](OC(C)=O)[C@@H](O[C@H]4C[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)OC[C@H]3O)OC[C@@H](O)[C@@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL393690
- Molecule type: Small molecule
- Molecular weight: 854.99
- Heavy atoms: 61
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 15
- TPSA: 216.97
- LogP: 3.96
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 260; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@H]1[C@@H](O[C@H]2C[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)[C@@]2(O)[C@H](C)C(=O)CCC(C)C)OC[C@@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL236456
- Molecule type: Small molecule
- Molecular weight: 720.85
- Heavy atoms: 51
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 201.67
- LogP: 2.09
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimicrobial activity against Plasmodium falciparum
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL3318021
- Molecule type: Small molecule
- Molecular weight: 542.5
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 173.98
- LogP: 4.49
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.22

## 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 7300; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccc(Oc3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)cc2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL2172395
- Preferred name: LANAROFLAVONE
- Molecule type: Small molecule
- Molecular weight: 538.46
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 170.8
- LogP: 5.55
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human OX2R
- Assay organism: Homo sapiens
- Target name: Orexin receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1c(F)cccc1-c1ncccn1)N1[C@@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2
- Properties:
- ChEMBL ID: CHEMBL4743991
- Molecule type: Unknown
- Molecular weight: 458.42
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.9
- LogP: 3.95
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 560; units nM; pChEMBL 6.25

## Query Molecule B
- Canonical SMILES: Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1
- Properties:
- ChEMBL ID: CHEMBL291536
- Molecule type: Small molecule
- Molecular weight: 319.32
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.94
- LogP: 3.72
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of FGF2-induced FGF receptor activation assessed as ERK activation at 100 ug/mL by Western blot
- Assay organism: Cricetulus griseus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(OC[C@@H](COS(=O)(=O)O)OS(=O)(=O)O)ccc1OCCCCOS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL250556
- Molecule type: Small molecule
- Molecular weight: 540.5
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 246.56
- LogP: -0.25
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.16

## 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)c1cc(OC[C@@H](COS(=O)(=O)O)OS(=O)(=O)O)ccc1OC[C@H](COS(=O)(=O)O)OS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL251574
- Molecule type: Small molecule
- Molecular weight: 622.54
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 15
- TPSA: 310.16
- LogP: -1.84
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human T47D cells
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: I.Nc1cc(-c2ccc(Oc3ccc(Cl)cc3)cc2)cs1
- Properties:
- ChEMBL ID: CHEMBL5316191
- Molecular weight: 429.71
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.25
- LogP: 6.06
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 917; units nM; pChEMBL 6.04

## Query Molecule B
- Canonical SMILES: Cc1ccc(Oc2ccc(-c3csc(N)c3)cc2)cc1.I
- Properties:
- ChEMBL ID: CHEMBL5278449
- Molecular weight: 409.29
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.25
- LogP: 5.72
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.56

## 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: Inhibition of Bcr-Abl in mouse BA/F3 cells
- Assay cell type: BaF3
- Target name: Bcr/Abl fusion protein
- Target type: CHIMERIC PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)n1ncc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21
- Properties:
- ChEMBL ID: CHEMBL1258476
- Molecule type: Small molecule
- Molecular weight: 351.33
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.86
- LogP: 4.22
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)c1cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2s1
- Properties:
- ChEMBL ID: CHEMBL1256107
- Molecule type: Small molecule
- Molecular weight: 616.54
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 93.21
- LogP: 8.14
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 5.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human OVCAR-3 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-3
- Target name: OVCAR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](n2nnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5632198
- Molecular weight: 348.32
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 151.58
- LogP: -0.96
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 76000; units nM; pChEMBL 4.12

## Query Molecule B
- Canonical SMILES: OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL411066
- Preferred name: KINETIN RIBOSIDE
- Molecule type: Small molecule
- Molecular weight: 347.33
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 138.69
- LogP: -0.36
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse Kp02 cells after 48 hrs by MTT assay
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)CN(CCCCN1C/C(=N\NC(=S)N(C)C)c3ccccc31)CC2
- Properties:
- ChEMBL ID: CHEMBL4290541
- Molecule type: Small molecule
- Molecular weight: 481.67
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 52.57
- LogP: 3.5
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6920; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)CN(CCCCn1ccc3ccccc31)CC2
- Properties:
- ChEMBL ID: CHEMBL1831157
- Molecule type: Small molecule
- Molecular weight: 364.49
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.63
- LogP: 4.5
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against HEK293T cells assessed as inhibition of cell growth incubated for 72 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: Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)c5ccc(N6CCN(CCCCCCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCc7ccc(-c8scnc8C)cc7)C(C)(C)C)CC6)cc5)n[nH]c4c3)cn2)cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5287024
- Molecular weight: 1143.35
- Heavy atoms: 82
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 222.81
- LogP: 8.96
- Rotatable bonds: 20
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38610; units nM; pChEMBL 4.41

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)c5ccc(NC(=O)CCCCC(=O)N6CCN(CCCCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCc7ccc(-c8scnc8C)cc7)C(C)(C)C)CC6)cc5)n[nH]c4c3)cn2)cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5279743
- Molecular weight: 1242.44
- Heavy atoms: 89
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 13
- TPSA: 268.98
- LogP: 8.7
- Rotatable bonds: 23
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 4.41