jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human TUBB3 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Tubulin beta-3 chain
- 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 = 6.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 106.25; units nM; pChEMBL 6.97

## 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: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at full length human TRPA1 at holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
- Assay organism: Homo sapiens
- Target name: Transient receptor potential cation channel subfamily A member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCC(Cc1ccc(F)cc1)N1CCC(C(F)(F)F)C1)C1(c2ccc(F)cc2)CCCC1
- Properties:
- ChEMBL ID: CHEMBL4218381
- Molecule type: Small molecule
- Molecular weight: 480.52
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 5.39
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1451; units nM; pChEMBL 5.84

## Query Molecule B
- Canonical SMILES: O=C(NCC(Cc1ccccc1)N1CCC(C(F)(F)F)CC1)C1(c2ccc(F)cc2)CCCC1
- Properties:
- ChEMBL ID: CHEMBL4216712
- Molecule type: Small molecule
- Molecular weight: 476.56
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 5.64
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Blockade of Nav1.8 channel in rat dorsal root ganglion neurons assessed as inhibition of TTX-R current by whole cell patch clamp technique
- Assay organism: Rattus norvegicus
- Assay tissue: Dorsal root ganglion
- Target name: Sodium channel protein type 10 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(-c2ccc(C(=O)N3CCN(C4CCCCC4)CC3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL486495
- Molecule type: Small molecule
- Molecular weight: 394.56
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.69
- LogP: 5.33
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
- Properties:
- ChEMBL ID: CHEMBL741
- Preferred name: LAMOTRIGINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 256.1
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.71
- LogP: 2.01
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-Angiotensin II from Angiotensin II type-1 receptor in VSMC cells (unknown origin) assessed as inhibition constant by competition radioligand binding assay
- Assay organism: Homo sapiens
- Assay cell type: VSMC
- Target name: Type-1 angiotensin II receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCc1c(C(=O)O)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1
- Properties:
- ChEMBL ID: CHEMBL5275739
- Molecular weight: 371.46
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 76.37
- LogP: 4.23
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 27.3; units nM; pChEMBL 7.56

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)n1c(COCc2ccccc2)c(C(=O)O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5277518
- Molecular weight: 359.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 85.6
- LogP: 2.86
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CYP1A2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 1A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)N1CCC(Oc2ccc(C3=NNC(=O)C4CC34)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3121090
- Molecule type: Small molecule
- Molecular weight: 327.43
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.93
- LogP: 2.41
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.92

## 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: O=C1NN=C(c2ccc(OC3CCN(C4CCCC4)CC3)cc2)C2CC12
- Properties:
- ChEMBL ID: CHEMBL3121092
- Molecule type: Small molecule
- Molecular weight: 353.47
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.93
- LogP: 2.94
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of amyloid beta (1 to 42) (unknown origin) oligomerization assessed as reduction in intensity of experimental fluorescence plateau at 1:10 Abeta:compound ratio by thioflavin T assay based fluorescence microscopy
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCOC[C@H]1O[C@H](OCCNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)[C@H](O)[C@@H](O)[C@@H]1O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL1915455
- Molecule type: Small molecule
- Molecular weight: 791.94
- Heavy atoms: 55
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 14
- TPSA: 269.41
- LogP: -0.77
- Rotatable bonds: 21
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.05

## 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: COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3329414
- Molecule type: Small molecule
- Molecular weight: 358.36
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 118.72
- LogP: 1.31
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human DYRK1B incubated for 130 mins in presence of ATP by ADP-Glo kinase assay
- Assay organism: Homo sapiens
- Target name: Dual specificity tyrosine-phosphorylation-regulated kinase 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cc2c(-c3ccc(C(=O)NCc4cccc(O)c4)s3)c(Cl)ccc2s1
- Properties:
- ChEMBL ID: CHEMBL5172326
- Molecular weight: 442.95
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 92.42
- LogP: 5.02
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1126.8; units nM; pChEMBL 5.95

## Query Molecule B
- Canonical SMILES: COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3cnccc23)n1
- Properties:
- ChEMBL ID: CHEMBL3421968
- Molecule type: Small molecule
- Molecular weight: 429.53
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 71.34
- LogP: 3.53
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 7.95
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Myc proto-oncogene protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ccc(-c2nc3ncccn3c2Cc2coc(C)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL5399269
- Molecular weight: 362.44
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 72.35
- LogP: 3.52
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.52

## 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 EC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CCN(CC)c1ccc(-c2nn3ccncc3c2Cc2coc(C)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL5411611
- Molecular weight: 362.44
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 72.35
- LogP: 3.52
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at CFTR F508del mutant (unknown origin) expressed in Fischer rat thyroid epithelial cells co-expressing YFP-H148Q/I152L assessed as loss of baseline transepithelial resistance at >5 uM after 16 to 20 mins by conductance corrector assay
- Assay organism: Homo sapiens
- Assay cell type: Epithelial cell
- Target name: Cystic fibrosis transmembrane conductance regulator
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1OC2=C(C(=O)C3(O)C(C2)N2C(=O)[C@@]45SSS[C@@]2(C(=O)N4[C@H]2Nc4ccccc4C2(O)[C@H]5O)[C@@H]3O)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL3125911
- Molecule type: Small molecule
- Molecular weight: 591.69
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 159.87
- LogP: 0.25
- Rotatable bonds: 0
- Ring count: 9
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.26

## 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: C[C@@H]1OC2=C(C(=O)C3(O)C(C2)N2C(=O)[C@@]45SS[C@@]2(C(=O)N4[C@H]2Nc4ccccc4C2(O)[C@H]5O)[C@@H]3O)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL3125912
- Molecule type: Small molecule
- Molecular weight: 559.62
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 159.87
- LogP: -0.4
- Rotatable bonds: 0
- Ring count: 9
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiobesity activity in Wistar rat assessed as reduction of food intake at 3 mg/kg, ip after 30 to 240 mins
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCNC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL2347049
- Molecule type: Small molecule
- Molecular weight: 583.65
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.81
- LogP: 10.01
- Rotatable bonds: 19
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.11

## 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: CCCCCCCC/C=C\CCCCCCCCNC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL2347043
- Molecule type: Small molecule
- Molecular weight: 513.77
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 9.31
- Rotatable bonds: 19
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against KIAA1363 hydrolase
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCc1ccccc1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL413727
- Molecule type: Small molecule
- Molecular weight: 244.26
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 3.92
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 800; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCc1ccccc1)c1nc2ncccc2o1
- Properties:
- ChEMBL ID: CHEMBL367966
- Molecule type: Small molecule
- Molecular weight: 308.38
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.99
- LogP: 4.6
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro Schultz-Dale Test against isolated guinea pig lung strips repeatedly challenged with antigen in the presence of an antihistamine (H1) at a concentration 30 uM.
- Assay organism: Cavia porcellus
- Assay tissue: Lung
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c1oc(C(=O)Nc3nn[nH]n3)c(OC(C)C)c1n2-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL295597
- Molecule type: Small molecule
- Molecular weight: 432.44
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.09
- LogP: 3.94
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2800; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)c1oc(-c3nn[nH]n3)c(OC)c1n2-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL42896
- Molecule type: Small molecule
- Molecular weight: 361.36
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.99
- LogP: 3.57
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Histamine N-methyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL418052
- Preferred name: S-ADENOSYLHOMOCYSTEINE
- Molecule type: Small molecule
- Molecular weight: 384.42
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 182.63
- LogP: -1.44
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 18100; units nM; pChEMBL 4.74
- type Ki; relation =; value 10500; units nM; pChEMBL 4.98

## Query Molecule B
- Canonical SMILES: CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl
- Properties:
- ChEMBL ID: CHEMBL1630
- Molecule type: Small molecule
- Molecular weight: 392.33
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 48.39
- LogP: 5.6
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCCCOc1ccc(/C=C/C(=O)Nc2ccccc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4067562
- Molecule type: Small molecule
- Molecular weight: 410.56
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.8
- LogP: 5.24
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18980; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCOc1ccc(/C=C/C(=O)Nc2ccccc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4078463
- Molecule type: Small molecule
- Molecular weight: 382.5
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.8
- LogP: 4.46
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against mouse B16 cells allografted in C57Bl/6 mouse at 25 mg/kg/day, ip administered for 2 weeks relative to control
- Assay organism: Mus musculus
- Assay cell type: B16
- Target name: B16
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=c1cc[nH]c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL566
- Preferred name: URACIL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 112.09
- Heavy atoms: 8
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.94
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1c[nH]c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL993
- Preferred name: THYMINE
- Molecule type: Small molecule
- Molecular weight: 126.11
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.63
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0