jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in human liver microsomes
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Liver microsome
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c(-c2cc(-c3ccccc3)n(CC(=O)N[C@@H]3CCNC3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL3410983
- Molecule type: Small molecule
- Molecular weight: 584.62
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.32
- LogP: 4.79
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.29

## 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: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
- Properties:
- ChEMBL ID: CHEMBL451887
- Preferred name: CARFILZOMIB
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 719.92
- Heavy atoms: 52
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 158.47
- LogP: 2.58
- Rotatable bonds: 20
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Kir3.1/Kir3.4
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(c2cc(NC(=O)Cn3nnc(-c4ccccc4)n3)n(C3CCCCC3)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL4519052
- Molecule type: Unknown
- Molecular weight: 405.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 90.52
- LogP: 3.73
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.67

## 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: Cc1cc(NC(=O)Cc2ccc(-c3ccccc3)cn2)n(C2CCCCC2)n1
- Properties:
- ChEMBL ID: CHEMBL4571310
- Molecule type: Unknown
- Molecular weight: 374.49
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.81
- LogP: 4.94
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Chlorella vulgaris by agar diffusion test
- Assay organism: Chlorella vulgaris
- Target name: Chlorella vulgaris
- Target type: ORGANISM
- Target organism: Chlorella vulgaris

## Reference Molecule A
- Canonical SMILES: CC1=C(O)C(=O)/C(=C\c2ccc(CO)o2)O1
- Properties:
- ChEMBL ID: CHEMBL499323
- Molecule type: Small molecule
- Molecular weight: 222.2
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.9
- LogP: 1.5
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.74

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COC(OCc1ccc(C(OC)OCc2ccc(C=O)o2)o1)c1ccc(CO)o1
- Properties:
- ChEMBL ID: CHEMBL524716
- Molecule type: Small molecule
- Molecular weight: 406.39
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 113.64
- LogP: 3.49
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiosteoporotic activity in glucocorticoid-induced Wistar rat osteoporosis model assessed as increase in trabecula connectivity at 30 mg/kg/day, po administered six times a week for 3 months by toluidine blue staining-based light microscopic analysis relative to dexamethasone
- Assay organism: Rattus norvegicus
- Assay tissue: Trabecula
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cc2ccc(C(=O)OC)cc2s1
- Properties:
- ChEMBL ID: CHEMBL3415229
- Molecule type: Small molecule
- Molecular weight: 264.3
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 52.6
- LogP: 2.86
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.8

## 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: CCOC(=O)c1cc2ccc(OC)cc2o1
- Properties:
- ChEMBL ID: CHEMBL3415232
- Molecule type: Small molecule
- Molecular weight: 220.22
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.67
- LogP: 2.62
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HTLV1 3B infected in human MT4 cells assessed as reverse transcriptase activity after 5 days by MTT assay
- Assay organism: Human T-cell leukemia virus type I
- Assay cell type: MT4
- Target name: Human T-cell leukemia virus type I
- Target type: ORGANISM
- Target organism: Human T-cell leukemia virus type I

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](N)C(=O)NCCCCCC(=O)O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2cccnc2)C[C@H]1C(=O)NC(C)(C)C.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL505494
- Molecule type: Small molecule
- Molecular weight: 940.12
- Heavy atoms: 67
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 216.52
- LogP: 4.71
- Rotatable bonds: 20
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H](N)C(=O)NCCCCCC(=O)O[C@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL504646
- Molecule type: Small molecule
- Molecular weight: 1225.21
- Heavy atoms: 85
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 13
- TPSA: 339.84
- LogP: 6.2
- Rotatable bonds: 21
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human NCI-H82 cells assessed as reduction in cell viability after 72 hrs by PrestoBlue Cell Viability assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H82
- Target name: NCI-H82
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4ccc(Cl)cc4F)C3)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL5078321
- Molecule type: Unknown
- Molecular weight: 528.04
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 105.31
- LogP: 3.51
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 51.7; units nM; pChEMBL 7.29

## Query Molecule B
- Canonical SMILES: CCN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL502124
- Molecule type: Small molecule
- Molecular weight: 588.09
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 102.49
- LogP: 5.72
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mPGES1 (unknown origin) using PGH2 as substrate incubated for 30 mins prior to substrate addition by PGH2-coupled spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Prostaglandin E synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)NCCn1nnc(C(=O)O)c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2314482
- Molecule type: Small molecule
- Molecular weight: 292.27
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 151.48
- LogP: -1.39
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9700; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: CCCN(CCn1nnc(C(=O)O)c1C(=O)O)S(=O)(=O)c1ccc(C)cc1
- Properties:
- ChEMBL ID: CHEMBL2314487
- Molecule type: Small molecule
- Molecular weight: 396.43
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 142.69
- LogP: 1.08
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells by sulforhodamine B method
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@@H]2[Se][C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL550299
- Molecule type: Small molecule
- Molecular weight: 306.18
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 121.6
- LogP: -2.46
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8830; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: Nc1ccn([C@@H]2[Se][C@H](CO)[C@@H](O)[C@@H]2F)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL555748
- Molecule type: Small molecule
- Molecular weight: 308.17
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 101.37
- LogP: -1.48
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: AC40
- Label type: binary
- Binary semantics: activity
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)N2CCc3ccccc3C2)cc1C
- Properties:
- ChEMBL ID: CHEMBL1370219
- Molecule type: Small molecule
- Molecular weight: 280.37
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 32.34
- LogP: 3.89
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.84

## 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 AC40; relation =; value 4.47; units uM; comment active

## Query Molecule B
- Canonical SMILES: CCCC(=O)/N=C(\N)Nc1nc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL1582905
- Molecule type: Small molecule
- Molecular weight: 246.27
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 93.51
- LogP: 1.88
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at Eis (unknown origin) at 100 uM in presence of AcCoA by Ellmans method relative to NEO
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@@H](NC(=O)c1cc(-c2cn(C[C@@H]3O[C@H](O[C@@H]4[C@@H](O)[C@H](N)C[C@H](N)[C@H]4O[C@@H]4O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]4N)[C@@H](O)[C@H]3O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)nn2)cc(-c2cn(C[C@H]3O[C@@H](O[C@@H]4[C@@H](O)[C@H](N)C[C@H](N)[C@H]4O[C@@H]4O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]4N)[C@H](O)[C@@H]3O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)nn2)c1)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4299343
- Molecule type: Unknown
- Molecular weight: 2972.96
- Heavy atoms: 196
- Hydrogen bond donors: 41
- Hydrogen bond acceptors: 55
- TPSA: 1308.87
- LogP: -10.1
- Rotatable bonds: 29
- Ring count: 11
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.01

## 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: N=C(N)NCCC[C@H](NC(=O)CNC(=O)c1cc(-c2cn(C[C@H]3O[C@@H](O[C@@H]4[C@@H](O)[C@H](N)C[C@H](N)[C@H]4O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H](O)[C@@H]3O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)nn2)cc(-c2cn(C[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](N)C[C@@H](N)[C@@H]4O[C@@H]4O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]4N)[C@H](O)[C@@H]3O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)nn2)c1)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4299318
- Molecule type: Unknown
- Molecular weight: 3030.02
- Heavy atoms: 200
- Hydrogen bond donors: 42
- Hydrogen bond acceptors: 56
- TPSA: 1337.97
- LogP: -10.98
- Rotatable bonds: 31
- Ring count: 11
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A549 cells after 24 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C[C@H]2S[C@@]34C[C@@H]1[C@@H]([C@H]2O)N3C(=O)[C@@]12C[C@H]3C(=O)[C@@H](S1)[C@H](O)[C@H](O)[C@H]3N2C4=O
- Properties:
- ChEMBL ID: CHEMBL1173393
- Preferred name: EPICOCCIN E
- Molecule type: Small molecule
- Molecular weight: 438.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 135.45
- LogP: -2.3
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.38

## 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=C1C[C@@H]2SS[C@@]34C[C@@H]1[C@@H]([C@H]2O)N3C(=O)[C@@]12C[C@H]3C(=O)[C@H](S1)[C@H](O)[C@H](O)[C@H]3N2C4=O
- Properties:
- ChEMBL ID: CHEMBL253338
- Preferred name: EPICOCCIN B
- Molecule type: Small molecule
- Molecular weight: 470.55
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 135.45
- LogP: -1.66
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentration of 10 uM) from thrombin receptor (PAR-1) on the membranes of CHRF-288-11 cells
- Target name: Proteinase-activated receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4ccc(F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL293867
- Molecule type: Small molecule
- Molecular weight: 818.01
- Heavy atoms: 60
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 181.13
- LogP: 5.45
- Rotatable bonds: 20
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4c(Cl)cccc4Cl)c3c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL304683
- Molecule type: Small molecule
- Molecular weight: 835.84
- Heavy atoms: 59
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 6
- TPSA: 193.19
- LogP: 6.26
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
- Assay organism: Homo sapiens
- Target name: Proteasome Macropain subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3099623
- Molecule type: Small molecule
- Molecular weight: 552.8
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.94
- LogP: 8.18
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 360; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: c1cc(C(=C2CCCC2)c2ccc(OCCN3CCCCCC3)cc2)ccc1OCCN1CCCCCC1
- Properties:
- ChEMBL ID: CHEMBL3099626
- Molecule type: Small molecule
- Molecular weight: 516.77
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.94
- LogP: 7.57
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis C virus
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
- Properties:
- ChEMBL ID: CHEMBL414993
- Molecule type: Small molecule
- Molecular weight: 789.95
- Heavy atoms: 56
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 182.33
- LogP: 4.87
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL295844
- Molecule type: Small molecule
- Molecular weight: 698.82
- Heavy atoms: 51
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 156.39
- LogP: 5.63
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 8.92