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: Effect on PCM1 protein in human HeLa cells assessed as accumulation of pericentriolar material at 25 uM after 24 hrs by immunofluorescence microscopy
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(-c2c3c(c(OC)c4c2OCO4)[C@H]([C@H]2OC(=O)c4c2ccc(OC)c4OC)N(C)CC3)c1
- Properties:
- ChEMBL ID: CHEMBL3323245
- Molecule type: Small molecule
- Molecular weight: 519.55
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 84.92
- LogP: 4.56
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.44

## 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: COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(Br)c3c(c2OC)OCO3)CCN1C
- Properties:
- ChEMBL ID: CHEMBL3323240
- Molecule type: Small molecule
- Molecular weight: 492.32
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 75.69
- LogP: 3.64
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal GST-tagged TNIK (1 to 314 residues) (unknown origin) cytoplasmic domain expressed in Sf21 cells
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: TRAF2 and NCK-interacting protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cc(C)nc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
- Properties:
- ChEMBL ID: CHEMBL4877347
- Molecule type: Unknown
- Molecular weight: 518.71
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.17
- LogP: 5.54
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 67.7; units nM; pChEMBL 7.17

## Query Molecule B
- Canonical SMILES: CCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
- Properties:
- ChEMBL ID: CHEMBL4283353
- Molecule type: Small molecule
- Molecular weight: 504.72
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 69.45
- LogP: 5.31
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 8.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in rat synovial cells assessed as decrease in LPS-induced MyD88 protein expression at 1 uM by DAPI staining based immunofluorescence microscopic analysis
- Assay organism: Rattus norvegicus
- Assay cell type: Synovial cell
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1C=C2CC[C@@H](NC(=O)OCc3ccccc3)CC2C(=O)C1
- Properties:
- ChEMBL ID: CHEMBL4875156
- Molecule type: Unknown
- Molecular weight: 313.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 2.55
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.87

## 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: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL34259
- Preferred name: METHOTREXATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.45
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 210.54
- LogP: 0.27
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at ERalpha (unknown origin) expressed in human HEK293T cells assessed as inhibition of 17beta-estradiol-induced transcriptional activities by measuring ERE driven reporter gene expression measured after 24 hrs by dual luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(c1ccc(Cl)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL4868001
- Molecule type: Unknown
- Molecular weight: 639.17
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 133.24
- LogP: 6.33
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.19

## 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 IC50; relation =; value 5270; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: Cc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4875988
- Molecule type: Unknown
- Molecular weight: 686.75
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 133.24
- LogP: 6.91
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus ATCC 29213 assessed as bacterial growth inhibition measured after 18 hrs by CLSI protocol based two-fold serial microdilution method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)ONC(=O)c2ccccc2)CC[C@@H]1C)[C@H]1O[C@]2(C=CC(=O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL4467707
- Molecule type: Unknown
- Molecular weight: 868.12
- Heavy atoms: 62
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 176.15
- LogP: 7.2
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.17

## 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: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)ONC(=O)c2ccccc2O)CC[C@@H]1C)[C@H]1O[C@]2(C=CC(=O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL4574450
- Molecule type: Unknown
- Molecular weight: 884.12
- Heavy atoms: 63
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 196.38
- LogP: 6.91
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of A2780 cells after 24 hrs by thymidine incorporation assay
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Brc1cnc2c(NCc3ccncc3)nc(-c3ccccc3)cn12
- Properties:
- ChEMBL ID: CHEMBL446195
- Molecule type: Small molecule
- Molecular weight: 380.25
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.11
- LogP: 4.17
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.58

## 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

## Query Molecule B
- Canonical SMILES: Brc1cnn2c(NCc3ccncc3)cc(-c3ccccc3)nc12
- Properties:
- ChEMBL ID: CHEMBL401377
- Molecule type: Small molecule
- Molecular weight: 380.25
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.11
- LogP: 4.17
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PI3Kdelta
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
- Properties:
- ChEMBL ID: CHEMBL98350
- Preferred name: LY-294002
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 307.35
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.68
- LogP: 3.3
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1330; units nM; pChEMBL 5.88

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)/C(=C/c2ccc(-c3ccc(F)cc3O)o2)S1
- Properties:
- ChEMBL ID: CHEMBL379156
- Molecule type: Small molecule
- Molecular weight: 305.29
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.54
- LogP: 3.12
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant PI3K-alpha Q589D mutant (unknown origin) expressed in baculovirus infected Sf21 cells assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 100 uM ATP as substrate measured after 60 mins by luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL2322664
- Molecule type: Small molecule
- Molecular weight: 563.61
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 118.53
- LogP: 2.2
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8100; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL2322666
- Molecule type: Small molecule
- Molecular weight: 529.6
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 118.53
- LogP: 2.01
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug level in beagle dog liver microsomes treated with 100 uM cinobufagin at 37 degC after 30 mins by UFLC-ESI-MS analysis in presence of NADPH-generating system
- Assay organism: Canis lupus familiaris
- Assay tissue: Liver
- Target name: Liver microsome
- Target type: TISSUE
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1
- Properties:
- ChEMBL ID: CHEMBL3526207
- Molecule type: Small molecule
- Molecular weight: 458.55
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 109.5
- LogP: 2.77
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolite_detected label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_detected

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1
- Properties:
- ChEMBL ID: CHEMBL517341
- Preferred name: CINOBUFOTALIN
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 458.55
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 109.5
- LogP: 2.91
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay
- Assay organism: Homo sapiens
- Target name: Aldo-keto reductase family 1 member C1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2cc(Cl)c(O)c(C(=O)O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1275723
- Molecule type: Small molecule
- Molecular weight: 262.69
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 3.72
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.6; units nM; pChEMBL 8.59

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc(Cl)cc(Cl)c1O
- Properties:
- ChEMBL ID: CHEMBL449129
- Molecule type: Small molecule
- Molecular weight: 207.01
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 2.4
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 8.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rabbit liver carboxylesterase after 15 mins
- Assay organism: Oryctolagus cuniculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCSCC(=O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL89506
- Molecule type: Small molecule
- Molecular weight: 256.33
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 17.07
- LogP: 4.21
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.9; units nM; pChEMBL 8.72

## Query Molecule B
- Canonical SMILES: CCCCCCCC[S+]([O-])CC(=O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL270373
- Molecule type: Small molecule
- Molecular weight: 272.33
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 40.13
- LogP: 3.23
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathogenicity by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CONC(=O)c1ccc(NC(=O)CSc2ncncc2-c2cccc3ccccc23)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3334660
- Molecule type: Small molecule
- Molecular weight: 478.96
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.21
- LogP: 4.97
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 750; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(NC(=O)CSc2ncncc2-c2cccc3ccccc23)c(Br)c1
- Properties:
- ChEMBL ID: CHEMBL3334653
- Molecule type: Small molecule
- Molecular weight: 529.44
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: 4.44
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human thyroid hormone receptor beta expressed in CV1 cells by TRE-luciferase assay
- Assay organism: Homo sapiens
- Assay cell type: CV-1
- Target name: Thyroid hormone receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc(Oc2c(Cl)cc(Nc3c(O)c(=O)c3=O)cc2Cl)ccc1O
- Properties:
- ChEMBL ID: CHEMBL480312
- Molecule type: Small molecule
- Molecular weight: 408.24
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 95.86
- LogP: 4.66
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: CC(C)c1cc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)ccc1O
- Properties:
- ChEMBL ID: CHEMBL41036
- Molecule type: Small molecule
- Molecular weight: 355.22
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.76
- LogP: 5.24
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 8.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse kidney glutaminase assessed as ammonia formation at 0.1 uM using glutamine as substrate by Nessler's reagent based assay relative to control
- Assay organism: Mus musculus
- Target name: Glutaminase kidney isoform, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(N2CCCC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1
- Properties:
- ChEMBL ID: CHEMBL4462220
- Molecule type: Unknown
- Molecular weight: 598.61
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 135.12
- LogP: 4.37
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(N2CCC(c3nnc(NC(=O)Cc4ccccn4)s3)CC2)cn1
- Properties:
- ChEMBL ID: CHEMBL4537860
- Molecule type: Unknown
- Molecular weight: 597.62
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 122.23
- LogP: 4.97
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]5-HT reuptake in whole rat brain (minus cerebellum) homogenate.
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebellum
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Fc1ccc(C(OCCN2CC3CCC(C2)N3C/C=C/c2ccco2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1202018
- Molecule type: Small molecule
- Molecular weight: 554.59
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.45
- LogP: 4.68
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 299; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: Fc1ccc(C(OCCN2CC3CCC(C2)N3C/C=C/c2cccs2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1202014
- Molecule type: Small molecule
- Molecular weight: 570.66
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.31
- LogP: 5.15
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.57