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: Aggregation property of the compound in PBS buffer assessed as aggregate formation at 10 to 100 uM incubated for 2 hrs by light scattering spectrofluorimetric assay
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](c2c(O)ccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4743792
- Molecule type: Unknown
- Molecular weight: 306.31
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 110.38
- LogP: 0.06
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.54

## 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(Oc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC(=O)c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4755414
- Molecule type: Unknown
- Molecular weight: 480.47
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 142.75
- LogP: 1.64
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity in human L02 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: L02
- Target name: L02
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL1164920
- Preferred name: ORIDONIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 364.44
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.22
- LogP: 0.38
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.46

## 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 IC50; relation =; value 6970; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: C=C1C(=O)[C@]23[C@H](OC(=O)c4cn(C)c5ccccc45)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL4547819
- Molecule type: Unknown
- Molecular weight: 521.61
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 118.22
- LogP: 2.73
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was tested for Dopa accumulation in corpus striatum(brain) of reserpinized rat; I = Inactive
- Assay organism: Rattus norvegicus
- Assay tissue: Striatum
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCN1CCCC2c3c(O)cccc3CCC21
- Properties:
- ChEMBL ID: CHEMBL412642
- Molecule type: Small molecule
- Molecular weight: 245.37
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.3
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.86

## 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 ED50; units umol.kg-1; comment Not Active
- type ED50; units umol.kg-1; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCN(CCC)[C@@H]1CCc2cccc(O)c2[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL43475
- Molecule type: Small molecule
- Molecular weight: 261.41
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.93
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Survival
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against mouse EAC allografted in CF1 mouse assessed as host survival at 33 mg/kg/day measured on day 7
- Assay organism: Mus musculus
- Assay cell type: Ehrlich
- Target name: Ehrlich
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2285882
- Molecule type: Small molecule
- Molecular weight: 323.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 2.99
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.63

## 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 Survival; comment Active

## Query Molecule B
- Canonical SMILES: N#CCOC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3247276
- Molecule type: Small molecule
- Molecular weight: 338.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.42
- LogP: 2.59
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SK-MEL-25 cells assessed as decrease in cell viability incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SK-MEL-25
- Target name: SK-MEL-25
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(CNC(=O)Nc2ccc(Cl)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4538916
- Molecule type: Unknown
- Molecular weight: 306.75
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 70.59
- LogP: 3.38
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.81

## 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 90500; units nM; pChEMBL 4.04

## Query Molecule B
- Canonical SMILES: CCCCCCNC(=S)NCc1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL4527122
- Molecule type: Unknown
- Molecular weight: 294.42
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 42.52
- LogP: 2.96
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 4.17
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Intrinsic activity
- Label type: binary
- Binary semantics: activity
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1c(/C=C/C2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL386832
- Molecule type: Small molecule
- Molecular weight: 445.82
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 8.4
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.39

## 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 Intrinsic activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1c(/C(F)=C/C2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2337204
- Molecule type: Small molecule
- Molecular weight: 463.81
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 8.7
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to pre-annealed c-MYC G-quadruplex (unknown origin) in 100 mM KCl, 10 mM Tris.HCl at pH 7.4 by fluorescence spectroscopy relative to untreated control
- Assay organism: Not specified
- Target name: quadruplex DNA
- Target type: NUCLEIC-ACID
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCCn1cc(CNC(=O)c2ccc(Nc3ccc(-c4ccc(Nc5ccc(C(=O)NCc6cn(CCCN(C)C)nn6)cc5)c5ccccc45)c4ccccc34)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL4450055
- Molecule type: Unknown
- Molecular weight: 855.06
- Heavy atoms: 64
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 150.16
- LogP: 8.09
- Rotatable bonds: 19
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 4200; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: CN(C)CCCNC(=O)c1ccc(Nc2ccc(-c3ccc(Nc4ccc(C(=O)NCCCN(C)C)cc4)c4ccccc34)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4565326
- Molecule type: Unknown
- Molecular weight: 692.91
- Heavy atoms: 52
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 88.74
- LogP: 8.51
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MAO-A preincubated for 30 mins followed by p-tyramine hydrochloride addition measured after 30 mins by Amplex red fluorescence based spectrophotometry
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCN(C)CCc1cn(CCc2ccccc2)nn1
- Properties:
- ChEMBL ID: CHEMBL4539821
- Molecule type: Unknown
- Molecular weight: 268.36
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 33.95
- LogP: 1.63
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 56100; units nM; pChEMBL 4.25

## Query Molecule B
- Canonical SMILES: C#CCN(C)CCc1cn(Cc2ccccc2)nn1
- Properties:
- ChEMBL ID: CHEMBL4527885
- Molecule type: Unknown
- Molecular weight: 254.34
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 33.95
- LogP: 1.43
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 4.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-spiperone from DRD2 in rat striatum by scintillation counting
- Assay organism: Rattus norvegicus
- Assay tissue: Striatum
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL1036
- Preferred name: HYDROXYHALOPERIDOL
- Molecule type: Small molecule
- Molecular weight: 377.89
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 4.28
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 241; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL54
- Preferred name: HALOPERIDOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 375.87
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 8.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of radio labeled 11 Tyr SST14 from human SST5 receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Somatostatin receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cc(CN2CCC[C@H](NC(=O)c3cncc(C)c3)CC2)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL1210270
- Molecule type: Small molecule
- Molecular weight: 401.94
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 4.23
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 637; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: CCOc1cc(CN2CCC[C@@H](NC(=O)c3cncc(C)c3)CC2)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL1210269
- Molecule type: Small molecule
- Molecular weight: 401.94
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 4.23
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of human fibroblast lysosomal beta-galactosidase using 4-methylumbelliferyl-beta-D-galactopyranoside as substrate pre-incubated for up to 5 mins before substrate addition and measured after 30 mins
- Assay organism: Homo sapiens
- Target name: Beta-galactosidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1922581
- Molecule type: Small molecule
- Molecular weight: 287.4
- Heavy atoms: 20
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 92.95
- LogP: 0.32
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 510; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: NCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
- Properties:
- ChEMBL ID: CHEMBL4090899
- Molecule type: Small molecule
- Molecular weight: 262.35
- Heavy atoms: 18
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 118.97
- LogP: -1.83
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL84
- Preferred name: TOPOTECAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 421.45
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 104.89
- LogP: 1.85
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.49

## 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 Ki; text Not Active; comment Inhibition < 50% @ 10 uM and thus dose-reponse curve not measured

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL158
- Preferred name: AZTREONAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 435.44
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 201.58
- LogP: -1.17
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human KB cells assessed as inhibition of cell growth upto 1000 nM incubated for 96 hrs in the presence of adenosine by CellTiter-Blue cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c2nc(N)[nH]c(=O)c2c1CCCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL5417031
- Molecular weight: 455.47
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 191.26
- LogP: 1.36
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)c2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5416929
- Molecular weight: 445.41
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 191.26
- LogP: 0.81
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration required for somatostatin 1 receptor in radioligand binding assay ([125I]Tyr11-SRIF)
- Target name: Somatostatin receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCC[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)SCCN(Cc2cccc3ccccc23)C1=O
- Properties:
- ChEMBL ID: CHEMBL92914
- Molecule type: Small molecule
- Molecular weight: 514.7
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 91.22
- LogP: 4.62
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 501; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: NCCCC1CCCN2C(=O)[C@@H](Cc3c[nH]c4ccccc34)SCCN(Cc3cccc4ccccc34)C(=O)C12
- Properties:
- ChEMBL ID: CHEMBL93351
- Molecule type: Small molecule
- Molecular weight: 554.76
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 82.43
- LogP: 5.35
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DPP4 in presence of 50% human serum
- Target name: Dipeptidyl peptidase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#C[C@@H]1C[C@H](F)CN1C(=O)CC(C)(C)CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1082996
- Molecule type: Small molecule
- Molecular weight: 404.91
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 3.69
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 847; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: CC(C)(CC(=O)N1CCCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
- Properties:
- ChEMBL ID: CHEMBL1085074
- Molecule type: Small molecule
- Molecular weight: 338.43
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.44
- LogP: 1.22
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 7.85