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: Antiinflammatory activity in Wistar rat lambda carrageenan-induced pleurisy model assessed as decrease in number of leukocytes in pleural space at 5 mg/kg, ip pretreated for 30 mins followed by lambda carrageenan-challenge measured after 4 hrs relative to control
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)cc1Br
- Properties:
- ChEMBL ID: CHEMBL3113234
- Molecule type: Small molecule
- Molecular weight: 410.22
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.09
- LogP: 4.16
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.79

## 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=S(=O)(Nc1ccncc1Nc1cccc(Cl)c1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1077388
- Molecule type: Small molecule
- Molecular weight: 351.74
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.09
- LogP: 3.74
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at OX2R (unknown origin) expressed in CHO cells at 10 uM by cell based calcium assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Orexin receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C(=O)NC[C@]1(C)O[C@H]2CO[C@@H]3N2[C@H]1O[C@@]3(C)CNC(=O)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL5271676
- Molecular weight: 397.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.13
- LogP: 1.2
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.74

## 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: COc1cccc(C(=O)NC[C@]2(C)O[C@H]3CO[C@@H]4N3[C@H]2O[C@@]4(C)CNC(=O)c2cccc(OC)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5267552
- Molecular weight: 497.55
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 107.59
- LogP: 1.75
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans MTCC by two-fold serial dilution assay
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: COc1cc(C)ccc1C(C)C
- Properties:
- ChEMBL ID: CHEMBL2424841
- Molecule type: Small molecule
- Molecular weight: 164.25
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 9.23
- LogP: 3.13
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.65

## 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: Cc1c(Cl)cc(C(C)C)c(O)c1Br
- Properties:
- ChEMBL ID: CHEMBL2424840
- Molecule type: Small molecule
- Molecular weight: 263.56
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 4.24
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to mGluR1 in Sprague-Dawley rat brain stem at 0.4 MBq after 30 mins by autoradiography in presence of JNJ16259685
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Metabotropic glutamate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(O[11CH3])cc3)n2)ncn1
- Properties:
- ChEMBL ID: CHEMBL2063725
- Molecule type: Small molecule
- Molecular weight: 382.48
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 80.24
- LogP: 3.71
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.7

## 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: CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(OCCC[18F])cc3)n2)ncn1
- Properties:
- ChEMBL ID: CHEMBL2063727
- Molecule type: Small molecule
- Molecular weight: 428.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 80.24
- LogP: 4.44
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: inhibitor
- Assay description: TP_TRANSPORTER: transepithelial transport of Rhodamine 123 (basal to apical) in Caco-2R cells
- Assay cell type: Caco-2R
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(O)COC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8COCC(C)O)O[C@@H]7COCC(C)O)O[C@@H]6COCC(C)O)O[C@@H]5COCC(C)O)O[C@@H]4COCC(C)O)O[C@@H]3COCC(C)O
- Properties:
- ChEMBL ID: CHEMBL577294
- Preferred name: 2-HYDROXYPROPYL-BETA-CYCLODEXTRIN
- Molecule type: Oligosaccharide
- Max clinical phase: 3
- Molecular weight: 1541.55
- Heavy atoms: 105
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 42
- TPSA: 618.66
- LogP: -12.39
- Rotatable bonds: 28
- Ring count: 21
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: inhibitor 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 is not an inhibitor [-]

## Query Molecule B
- Canonical SMILES: COC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](OC)[C@@H](O[C@H]4[C@H](O)[C@@H](OC)[C@@H](O[C@H]5[C@H](O)[C@@H](OC)[C@@H](O[C@H]6[C@H](O)[C@@H](OC)[C@@H](O[C@H]7[C@H](O)[C@@H](OC)[C@@H](O[C@H]8[C@H](O)[C@@H](OC)[C@@H](O[C@H]1[C@H](O)[C@H]2OC)O[C@@H]8COC)O[C@@H]7COC)O[C@@H]6COC)O[C@@H]5COC)O[C@@H]4COC)O[C@@H]3COC
- Properties:
- ChEMBL ID: CHEMBL2074619
- Molecule type: Small molecule
- Molecular weight: 1331.37
- Heavy atoms: 91
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 35
- TPSA: 400.05
- LogP: -6.07
- Rotatable bonds: 21
- Ring count: 21
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration was calculated on 3T3 cells by using growth assay
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: NIH3T3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
- Properties:
- ChEMBL ID: CHEMBL917
- Preferred name: FLOXURIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 246.19
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.55
- LogP: -1.68
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: O=c1[nH]c(=S)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
- Properties:
- ChEMBL ID: CHEMBL2112587
- Molecule type: Small molecule
- Molecular weight: 262.26
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 87.48
- LogP: -0.31
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 1,3-beta-glucan synthase
- Target type: SINGLE PROTEIN
- Target organism: Aspergillus

## Reference Molecule A
- Canonical SMILES: N[C@H]1CCN(C(=O)CN(CC(=O)NCc2cccc(Cl)c2)c2ccccc2Oc2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL3693944
- Molecule type: Small molecule
- Molecular weight: 493.01
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.9
- LogP: 3.81
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38000; units nM; pChEMBL 4.42; comment 232419

## Query Molecule B
- Canonical SMILES: N[C@H]1CCN(C(=O)CN(C(=O)/C=C/c2ccccc2)c2ccc(Oc3ccccc3)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL3693940
- Molecule type: Small molecule
- Molecular weight: 441.53
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.87
- LogP: 4.08
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.31
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: rhinovirus A23
- Target type: ORGANISM
- Target organism: rhinovirus A23

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)ccnc23)cc1F
- Properties:
- ChEMBL ID: CHEMBL5618151
- Molecular weight: 440.5
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.59
- LogP: 3.87
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 149; units nM; pChEMBL 6.83

## Query Molecule B
- Canonical SMILES: CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=N/O)c3ccccc3)cc21
- Properties:
- ChEMBL ID: CHEMBL283403
- Preferred name: ENVIROXIME
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 358.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.57
- LogP: 2.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PTP1B using p-nitrophenol phosphate as substrate incubated for 35 mins prior to substrate addition measured after 30 mins by spectrophotometry
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(OCC)[C@H](Nc1ccc(Br)cc1)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL1946244
- Molecule type: Small molecule
- Molecular weight: 414.24
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 67.79
- LogP: 5.53
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 91700; units nM; pChEMBL 4.04

## Query Molecule B
- Canonical SMILES: O=P(O)(O)[C@H](Nc1ccc(O)cc1)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL1946247
- Molecule type: Small molecule
- Molecular weight: 295.23
- Heavy atoms: 20
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 110.02
- LogP: 2.39
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vivo binding affinity to opioid receptor preparations from rat brain
- Target name: Opioid receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2ccccc2)C[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL12391
- Molecule type: Small molecule
- Molecular weight: 350.51
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 4.38
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.3; units nM; pChEMBL 8.89
- type IC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL596
- Preferred name: FENTANYL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 336.48
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 4.14
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human RPL9 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Large ribosomal subunit protein uL6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 5230.62; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: PMNL
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: Cc1c(NC(=O)Nc2ccc(I)cc2)c(=O)n(-c2ccccc2)n1C
- Properties:
- ChEMBL ID: CHEMBL208884
- Molecule type: Small molecule
- Molecular weight: 448.26
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 68.06
- LogP: 3.73
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CCOC(OCC)c1ccc(/C=C2\Cc3ccccc3C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3289931
- Molecule type: Small molecule
- Molecular weight: 322.4
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 4.58
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of G9a (unknown origin) assessed as reduction in substrate methylation using histone H3 and SAM as substrate measured after 15 to 60 mins by microfluidic capillary electrophoresis analysis
- Assay organism: Homo sapiens
- Target name: Histone-lysine N-methyltransferase EHMT2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(NCCNc3cccc4ccccc34)nc(NCCCN(C)C)nc2cc1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5189756
- Molecular weight: 550.71
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 83.57
- LogP: 6.26
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 20200; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: COc1cc2nc(NCCCN(C)C)nc(NC3CCN(CCCc4ccccc4)CC3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL5179091
- Molecular weight: 506.7
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 74.78
- LogP: 4.52
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HGC-27 cells assessed as inhibition of cell growth measured after 72 hrs by CTG assay
- Assay organism: Homo sapiens
- Assay cell type: HGC-27
- Target name: HGC-27
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL4527563
- Molecule type: Unknown
- Molecular weight: 542.56
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 112.53
- LogP: 4.65
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.8; units nM; pChEMBL 8.74

## Query Molecule B
- Canonical SMILES: COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1N(Cc1cc2ccc(O)cc2oc1=O)S(=O)(=O)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL5426265
- Molecular weight: 716.72
- Heavy atoms: 51
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 154.18
- LogP: 6.05
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 8.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzymatic Assay: Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an n-terminal 6-His fusion protein in E. coli and corresponding to aa 8-360. The substrate used was the fluorescent Omnia peptide S/T17 (Invitrogen of Carlsbad, Calif.; Cat. KNZ1171C). Test compounds were diluted in DMSO in 3-fold serial dilutions at 100× final concentrations. In addition to compound, the assay contained 50 mM HEPES [pH 7.3], 10 mM MgCl2, 2 mM DTT, 0.01% Triton-X100, 5 nM ERK-2 enzyme, 6.25 μM S/T17 peptide substrate and 25 μM ATP (corresponding to the observed Km) for a total reaction volume of 25 μL. The assay was run at ambient temperature in a white 384-well polypropylene plate (Nunc, Inc of Naperville, Ill.; Cat. 267462) collecting data every 50 seconds for approximately 30 minutes on an Envision plate reader (PerkinElmer, Inc. of Waltham, Mass.); Excitation 340 nm/Emission 495 nm.
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1CNc2cc(-c3ccnc(Nc4ccnn4C)n3)cc3nnc1n23
- Properties:
- ChEMBL ID: CHEMBL6062674
- Molecular weight: 389.47
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 97.85
- LogP: 3.22
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.75; units nM; pChEMBL 8.56; comment 721983

## Query Molecule B
- Canonical SMILES: CC(C)C1CC(=O)N(C)c2cc(-c3ccnc(Nc4ccnn4C)c3)cc3nnc1n23
- Properties:
- ChEMBL ID: CHEMBL5891574
- Molecular weight: 416.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.24
- LogP: 3.37
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6