jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition concentration against ADP-induced platelet aggregation using human platelet rich plasma
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Assay cell type: Cell line
- Target name: Cell line
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC/C(CC1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL268477
- Preferred name: AP-227
- Molecule type: Small molecule
- Molecular weight: 471.6
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.12
- LogP: 6.61
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: O=C(O)COc1cccc2c1CC[C@H](COC(=O)N(c1ccccc1)c1ccccc1)[C@H]2O
- Properties:
- ChEMBL ID: CHEMBL371399
- Molecule type: Small molecule
- Molecular weight: 447.49
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.3
- LogP: 4.72
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antituberculosis activity against Mycobacterium tuberculosis H37Rv
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: C/C=C1/C(=O)O[C@]23C=C[C@@H]4C(C(=O)OC)=CO[C@H](O[C@@H]12)[C@@H]43
- Properties:
- ChEMBL ID: CHEMBL517300
- Preferred name: PLUMERICIN
- Molecule type: Small molecule
- Molecular weight: 290.27
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 0.84
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.4

## 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: C[C@H](C/C=C\C(C)(C)OO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL562223
- Molecule type: Small molecule
- Molecular weight: 458.73
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 7.64
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human NCI-H460 cells
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=CNC(=C\c1ccc(O)cc1)/C(=C/c1ccc(O)cc1)NC=O
- Properties:
- ChEMBL ID: CHEMBL1813657
- Molecule type: Small molecule
- Molecular weight: 324.34
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 98.66
- LogP: 1.97
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## 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: [C-]#[N+]C(=C\c1ccc(O)cc1)/C(=C/c1ccc(OC)cc1)[N+]#[C-]
- Properties:
- ChEMBL ID: CHEMBL1813660
- Molecule type: Small molecule
- Molecular weight: 302.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.18
- LogP: 4.62
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human PRKACG incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: cAMP-dependent protein kinase catalytic subunit gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 1234.38; units nM; pChEMBL 5.91

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DHT-induced androgen receptor transactivation in human LNCaP cells after 24 hrs by luciferase reporter gene assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H]3[C@@H](C[C@@H](n4ccnc4)C45CC4CC[C@]35C)[C@@H]1CC=C2n1cnc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4539707
- Molecule type: Unknown
- Molecular weight: 438.62
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 35.64
- LogP: 6.58
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 470; units nM; pChEMBL 6.33

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@H](OCc3ccncc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4541575
- Molecule type: Unknown
- Molecular weight: 479.67
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.94
- LogP: 7.43
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Dual serine/threonine and tyrosine protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 65.2; units nM; pChEMBL 7.19
- type IC50; relation =; value 69; units nM; pChEMBL 7.16
- type IC50; relation =; value 31.3; units nM; pChEMBL 7.5
- 1 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1
- Properties:
- ChEMBL ID: CHEMBL2028663
- Preferred name: DABRAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 519.57
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.86
- LogP: 5.36
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human Adenosine A1 receptor expressed in Flp-In-CHO cell membrane by microbeta scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: Flp-In-CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)O)cc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL5085088
- Molecule type: Unknown
- Molecular weight: 683.79
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 234.01
- LogP: 3.16
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL5073669
- Molecule type: Unknown
- Molecular weight: 685.78
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 213.78
- LogP: 3.57
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of estradiol binding to estrogen receptor
- Assay organism: Rattus norvegicus
- Target name: Estrogen receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@H]2c1ccc(OCCN2CCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL317748
- Molecule type: Small molecule
- Molecular weight: 413.56
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 5.73
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9.75; units nM; pChEMBL 8.01

## Query Molecule B
- Canonical SMILES: Oc1ccc2c(c1)CC[C@@H](c1ccccc1)[C@H]2c1ccc(OCCN2CCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL100303
- Molecule type: Small molecule
- Molecular weight: 413.56
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 5.73
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism in cryopreserved human hepatocytes assessed as aldehyde oxidase-mediated metabolite formation at 10 uM by LC-MS extracted ion chromatogram analysis in presence of hydralazine
- Assay organism: Homo sapiens
- Assay cell type: Hepatocyte
- Target name: Aldehyde oxidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(OCc2ccccc2)c2nc[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL407874
- Preferred name: 6-O-BENZYLGUANINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 241.25
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.71
- LogP: 1.51
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolite_detected label = 0
- 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_not_detected

## Query Molecule B
- Canonical SMILES: CCNC(=O)OC1CCN(c2nncc3cc(OC)c(OC)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL77131
- Preferred name: CARBAZERAN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 360.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 85.81
- LogP: 2.36
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Proteasomal ubiquitin receptor ADRM1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CC1Sc2nnc(Cc3ccc(Br)cc3)n2N=C1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5430885
- Molecular weight: 505.83
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.37
- LogP: 4.96
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- 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: O=C(O)CC1Sc2nnc(Cc3ccc(Br)cc3)n2N=C1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5418942
- Molecular weight: 477.77
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.37
- LogP: 4.49
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.59

## 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: Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL4560852
- Molecule type: Unknown
- Molecular weight: 1019.36
- Heavy atoms: 71
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 15
- TPSA: 294.26
- LogP: 5.34
- Rotatable bonds: 42
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 86160; units nM; pChEMBL 4.07

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@H](CO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL4535996
- Molecule type: Unknown
- Molecular weight: 1019.36
- Heavy atoms: 71
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 15
- TPSA: 294.26
- LogP: 5.34
- Rotatable bonds: 42
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]N(1)-Me-His-TRH from TRHR1
- Target name: Thyrotropin-releasing hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCn1cnc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1
- Properties:
- ChEMBL ID: CHEMBL388528
- Molecule type: Protein
- Molecular weight: 416.48
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 139.42
- LogP: -0.76
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7500; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
- Properties:
- ChEMBL ID: CHEMBL1472
- Preferred name: PROTIRELIN
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 362.39
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 150.28
- LogP: -1.81
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at THR-alpha in HEK293T cells incubated for 18 to 24 hrs by EnSpire plate reader analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Thyroid hormone receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1nn(-c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL5596442
- Molecular weight: 434.24
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 122.73
- LogP: 2.21
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 175; units nM; pChEMBL 6.76

## Query Molecule B
- Canonical SMILES: CC(C)c1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL5597482
- Molecular weight: 425.23
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 148.75
- LogP: 1.81
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in human liver microsomes at 1 uM after 60 mins by LC/MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Liver microsomes
- Target type: SUBCELLULAR
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H](OC(=O)N1CCC1)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NCC(=O)O)CC[C@@]45C[C@@]35CC[C@]21C
- Properties:
- ChEMBL ID: CHEMBL2207030
- Molecule type: Small molecule
- Molecular weight: 658.88
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 134.63
- LogP: 5.85
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.32

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CCN(C)CC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
- Properties:
- ChEMBL ID: CHEMBL2207005
- Molecule type: Small molecule
- Molecular weight: 644.94
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 91.7
- LogP: 5.73
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in i.p. dosed Swiss albino Mus musculus (mouse) assessed as spontaneous CNS activities at 0.75 LD50 measured for 2 hr
- Assay organism: Mus musculus
- Assay tissue: Central nervous system
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCN1CCC(N(C(=O)CC)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2298724
- Molecule type: Small molecule
- Molecular weight: 274.41
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 3.3
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCN(CCOc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2298725
- Molecule type: Small molecule
- Molecular weight: 352.48
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 3.97
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1