jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as H2O2 scavenging activity at 100 uM incubated for 20 mins by phenol red based assay
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: O=Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL14193
- Preferred name: 4-HYDROXYBENZALDEHYDE
- Molecule type: Small molecule
- Molecular weight: 122.12
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 1.2
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## 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: Oc1cc(O)c(/C=N/NC(=S)Nc2ccccc2)cc1O
- Properties:
- ChEMBL ID: CHEMBL2296747
- Molecule type: Small molecule
- Molecular weight: 303.34
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 97.11
- LogP: 2.12
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimetastatic activity in human PC-3 cells assessed as induction of actin skeleton reorganization at Ki level incubated for 72 hrs by confocal laser scanning microscopy
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL483688
- Molecule type: Small molecule
- Molecular weight: 529.02
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 124.16
- LogP: 2.65
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.4

## 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: CC1=C(C(=O)OC(C)C)C(c2ccco2)NC(=S)N1
- Properties:
- ChEMBL ID: CHEMBL3091713
- Molecule type: Small molecule
- Molecular weight: 280.35
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.5
- LogP: 2.02
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo inhibition of PHD2 in ICR mouse assessed as increase in serum EPO production at 10 mg/kg, po and measured after 4 hrs by ELISA
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)CNC(=O)c1cnc(NS(=O)(=O)Cc2ccccc2)nc1O
- Properties:
- ChEMBL ID: CHEMBL5219134
- Molecular weight: 366.36
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 158.58
- LogP: -0.06
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.53

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
- Properties:
- ChEMBL ID: CHEMBL2338329
- Preferred name: ROXADUSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 352.35
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 108.75
- LogP: 2.86
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to 5HT1A receptor
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)CCN2CCN(c3ccccc3O)CC2)c(C)s1
- Properties:
- ChEMBL ID: CHEMBL132541
- Molecule type: Small molecule
- Molecular weight: 344.48
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 43.78
- LogP: 3.47
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7.59; units nM; pChEMBL 8.12

## Query Molecule B
- Canonical SMILES: OC(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccsc1
- Properties:
- ChEMBL ID: CHEMBL135379
- Molecule type: Small molecule
- Molecular weight: 336.89
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 26.71
- LogP: 3.65
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inverse agonist activity at RORC in human PBMC
- Assay organism: Homo sapiens
- Target name: Nuclear receptor ROR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C(=O)N1CCC(CN2c3ccccc3N(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)S2(=O)=O)CC1
- Properties:
- ChEMBL ID: CHEMBL3402137
- Molecule type: Small molecule
- Molecular weight: 593.59
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.16
- LogP: 4.96
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 590; units nM; pChEMBL 6.23

## Query Molecule B
- Canonical SMILES: COc1cccc(CN(C)C(=O)CCCN2c3ccccc3N(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)S2(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL3402134
- Molecule type: Small molecule
- Molecular weight: 645.62
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 90.39
- LogP: 5.52
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CA12 by stopped-flow assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(-n2nnc(C(=O)N3N=C(c4ccccn4)CC3(O)C(F)(F)F)c2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4855878
- Molecule type: Unknown
- Molecular weight: 557.51
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 156.66
- LogP: 2.48
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.87; units nM; pChEMBL 9.06

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(NCC(=O)N/N=C2\C(=O)N(C(=O)c3ccccc3)c3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4870137
- Molecule type: Unknown
- Molecular weight: 477.5
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 151.03
- LogP: 1.45
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 7.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against Plasmodium cynomolgi infected in rhesus monkey assessed as curative activity at 1 mg/kg administered daily for 7 days
- Assay organism: Plasmodium cynomolgi
- Target name: Plasmodium cynomolgi
- Target type: ORGANISM
- Target organism: Plasmodium cynomolgi

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(C)CCCN)c2nccc(C)c2c1OCCCCCCc1ccccc1.O=C(O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3322605
- Molecule type: Small molecule
- Molecular weight: 565.71
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 144
- LogP: 5.98
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.12

## 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: CCCCCOc1c(OC)cc(NC(C)CCCN)c2nccc(C)c12
- Properties:
- ChEMBL ID: CHEMBL18226
- Molecule type: Small molecule
- Molecular weight: 359.51
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 69.4
- LogP: 4.66
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against atovoquone-resistant Plasmodium falciparum TM90C2B by [3H]hypoxanthine incorporation assay in presence of human serum
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1
- Properties:
- ChEMBL ID: CHEMBL1956285
- Preferred name: DSM-265
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 415.34
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.11
- LogP: 5.95
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1
- Properties:
- ChEMBL ID: CHEMBL1738786
- Molecule type: Small molecule
- Molecular weight: 357.29
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.11
- LogP: 4.31
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 8.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human MCF7 cells at 10 '-7 M after 48 hrs by MTT assay relative to untreated-control
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1/C(=C\C=C2/CC[C@@H](CCCCCCC(C)(C)O)[C@]3(C)[C@@H]([C@H](C)CCCO)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2172537
- Molecule type: Small molecule
- Molecular weight: 516.81
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 6.87
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.21

## 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=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL846
- Preferred name: CALCITRIOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 416.65
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.7
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCN(S(C)(=O)=O)CC2)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3781492
- Molecule type: Small molecule
- Molecular weight: 634.68
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 107.53
- LogP: 6.25
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL3781549
- Molecule type: Small molecule
- Molecular weight: 593.05
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 82.18
- LogP: 7
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of COX1 in dog whole blood assessed as production of TBX2 by EIA
- Assay organism: Canis lupus familiaris
- Assay tissue: Blood
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2-c2cccnc2)nc1
- Properties:
- ChEMBL ID: CHEMBL253849
- Molecule type: Small molecule
- Molecular weight: 369.33
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 90.63
- LogP: 2.15
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33080; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(F)cc2)nc1
- Properties:
- ChEMBL ID: CHEMBL413994
- Molecule type: Small molecule
- Molecular weight: 386.33
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 77.74
- LogP: 2.89
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human skeletal muscle Myotube assessed as change in POLG mitochondrial RNA level on day 5 by RT-PCR relative to untreated control
- Assay organism: Homo sapiens
- Assay tissue: Muscle tissue
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-toxic

## Query Molecule B
- Canonical SMILES: Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.O=S(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL4303288
- Preferred name: ABACAVIR SULFATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 670.76
- Heavy atoms: 47
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 14
- TPSA: 278.36
- LogP: 1.53
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific antigen receptor-induced NF-kB activation in a Jurkat cell line using a luminescence assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID435022, AID435025, AID465]
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(-c2noc(CCC(=O)NC3CCCCC3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1893772
- Molecule type: Small molecule
- Molecular weight: 355.48
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.02
- LogP: 4.42
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.86

## 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 IC50; relation =; value 19940; units nM; pChEMBL 4.7; comment active

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc(-c2noc(CCC(=O)NCC3CCCO3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1559811
- Molecule type: Small molecule
- Molecular weight: 357.45
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.25
- LogP: 3.26
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MOLT4 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MOLT-4
- Target name: MOLT-4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCc1cc(OCc2cc(O)ccc2O)cc(Cl)c1O
- Properties:
- ChEMBL ID: CHEMBL402538
- Molecule type: Small molecule
- Molecular weight: 296.71
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 90.15
- LogP: 2.53
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5500; units nM; pChEMBL 5.26

## Query Molecule B
- Canonical SMILES: COCc1cc(O)c(Cc2cc(O)ccc2O)cc1O
- Properties:
- ChEMBL ID: CHEMBL255495
- Molecule type: Small molecule
- Molecular weight: 276.29
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 90.15
- LogP: 2.25
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Metabotropic glutamate receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(-c2c/c(=N\O)c3ccccc3o2)cc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4086780
- Molecule type: Small molecule
- Molecular weight: 290.32
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.66
- LogP: 3.88
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.43

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: O/N=c1\cc(-c2cc3ccccc3s2)oc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4105633
- Molecule type: Small molecule
- Molecular weight: 293.35
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.73
- LogP: 4.6
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0