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: Cytotoxicity against human MDA-MB-231 cells
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1
- Properties:
- ChEMBL ID: CHEMBL2336409
- Molecule type: Small molecule
- Molecular weight: 461.53
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 117.85
- LogP: 5.65
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(NC(=O)c2ccc(Nc3ccnc4ccccc34)cc2)cc1)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5269562
- Molecular weight: 488.55
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 92.35
- LogP: 6.98
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human MALME-3M cells after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: Malme-3M
- Target name: Malme-3M
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1cccc2c(-c3cccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)ccnc12
- Properties:
- ChEMBL ID: CHEMBL3087528
- Molecule type: Small molecule
- Molecular weight: 441.84
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 68.01
- LogP: 6.41
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4900; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1cccc2c(-c3cccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)ccnc12
- Properties:
- ChEMBL ID: CHEMBL3087654
- Molecule type: Small molecule
- Molecular weight: 483.88
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.09
- LogP: 6.78
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of C-terminal 6His-tagged wild type human GYS1 using UDPG as substrate in presence of 1 mM G-6-P by 14C-glucose incorporation assay
- Assay organism: Homo sapiens
- Target name: Glycogen [starch] synthase, muscle
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]nc(-c2ccc(O)c(O)c2O)c1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1092945
- Molecule type: Small molecule
- Molecular weight: 316.74
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 89.37
- LogP: 3.82
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52900; units nM; pChEMBL 4.28

## Query Molecule B
- Canonical SMILES: Oc1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(Cl)c(Cl)c2)c(O)c1O
- Properties:
- ChEMBL ID: CHEMBL4557551
- Molecule type: Unknown
- Molecular weight: 405.16
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 89.37
- LogP: 5.19
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus assessed as inhibition of biofilm formation
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: COC(=O)C1=C(c2ccccn2)N(Cc2ccccc2)C(c2ccccn2)CC1=O
- Properties:
- ChEMBL ID: CHEMBL252726
- Molecule type: Small molecule
- Molecular weight: 399.45
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 72.39
- LogP: 3.58
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.48

## 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(=O)C1C(=O)C(C(=O)OC)[C@H](c2ccccn2)N(CCO)[C@@H]1c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL251627
- Molecule type: Small molecule
- Molecular weight: 413.43
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 118.92
- LogP: 0.71
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]E2 from human recombinant ERbeta receptor after overnight incubation by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Target name: Steroid hormone receptor ERR2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCc4cn(-c5cc6ccc(O)cc6oc5=O)nn4)[C@H]3[C@@H]1CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL2326070
- Molecule type: Small molecule
- Molecular weight: 555.68
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 121.61
- LogP: 5.64
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 111.9; units nM; pChEMBL 6.95

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCC#Cc4ccc5ccccc5c4)[C@H]3[C@@H]1CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL2326073
- Molecule type: Small molecule
- Molecular weight: 478.68
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 7.6
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of vitamin D receptor signaling. (Class of assay: confirmatory)
- Target name: Vitamin D3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1478
- Preferred name: LITHOCHOLIC ACID
- Molecule type: Small molecule
- Molecular weight: 376.58
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 5.51
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.68

## 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 Potency; value 12589.3; units nM; comment active

## Query Molecule B
- Canonical SMILES: CCN(CC)c1ccc2c(C)cc(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL315348
- Molecule type: Small molecule
- Molecular weight: 231.29
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 33.45
- LogP: 2.95
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytoprotective activity against H2O2-induced cell death in human PC-12 cells assessed as cell viability at 10 uM incubated for 0.5 hrs followed by H2O2 stimulation and measured after 2 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-12
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL288114
- Preferred name: GALLIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 170.12
- Heavy atoms: 12
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 97.99
- LogP: 0.5
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- 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: Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL165
- Preferred name: RESVERATROL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 228.25
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 2.97
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human plasma renin
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Renin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)C(CC(C)C)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL3350345
- Molecule type: Small molecule
- Molecular weight: 796.92
- Heavy atoms: 57
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 209.41
- LogP: 3.46
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.4; units nM; pChEMBL 8.85

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL3142172
- Molecule type: Small molecule
- Molecular weight: 798.93
- Heavy atoms: 57
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 212.57
- LogP: 3.25
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BEAS-2B cells assessed as reduction in cell viability incubated for 48 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: BEAS-2B
- Target name: BEAS-2B
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CC[C@@]12OC(C)(C)[C@@H]3C[C@H](C=C4C(=O)c5c(O)cc(O)c(CCC(C)(C)O)c5O[C@]431)C2=O
- Properties:
- ChEMBL ID: CHEMBL5413367
- Molecular weight: 482.57
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 113.29
- LogP: 4.16
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7700; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: CC(C)=CC[C@@]12OC(C)(C)[C@@H]3C[C@H](C=C4C(=O)c5c(O)cc6c(c5O[C@]431)CCC(C)(C)O6)C2=O
- Properties:
- ChEMBL ID: CHEMBL5435619
- Molecular weight: 464.56
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.06
- LogP: 4.86
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: NE
- Label type: binary
- Binary semantics: activity
- Assay description: Maximal percent inhibitory activity in stimulating [35S]-GTP-gamma S binding mediated by the Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes; No Effect
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
- Properties:
- ChEMBL ID: CHEMBL405131
- Molecule type: Small molecule
- Molecular weight: 761.1
- Heavy atoms: 56
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 59.08
- LogP: 10.26
- Rotatable bonds: 13
- Ring count: 10
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.12

## 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 NE; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
- Properties:
- ChEMBL ID: CHEMBL424328
- Molecule type: Small molecule
- Molecular weight: 817.21
- Heavy atoms: 60
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 59.08
- LogP: 11.82
- Rotatable bonds: 17
- Ring count: 10
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc2c(c1)CN(C(=O)c1cccc(Cl)c1)C(=O)C2)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4208866
- Molecule type: Small molecule
- Molecular weight: 404.85
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 4.32
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.03; units nM; pChEMBL 10.55

## Query Molecule B
- Canonical SMILES: COc1ccccc1C(=O)N1Cc2cc(NC(=O)c3cccc(Cl)c3)ccc2CC1=O
- Properties:
- ChEMBL ID: CHEMBL4205425
- Molecule type: Small molecule
- Molecular weight: 434.88
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 4.33
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 10.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity against amyloid beta (1 to 42)-induced toxicity in human SH-SY5Y cells assessed as decrease in EGFR mRNA expression at IC50 measured after 48 hrs by SYBR green dye based RT-qPCR analysis
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCC1CCSS1)NCCCCCOC(=O)Cc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL4754627
- Molecule type: Unknown
- Molecular weight: 441.62
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 95.86
- LogP: 4.18
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.18

## 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: COc1cc(/C=C/C(=O)NCCCNC(=O)CCCCC2CCSS2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4747629
- Molecule type: Unknown
- Molecular weight: 438.62
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.66
- LogP: 3.75
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in human plasma after 180 mins by ESI-RP-HPLC analysis
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3923282
- Molecule type: Protein
- Molecular weight: 942.14
- Heavy atoms: 65
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 12
- TPSA: 364.8
- LogP: -2.09
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.03

## 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(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3980379
- Molecule type: Protein
- Molecular weight: 942.14
- Heavy atoms: 65
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 12
- TPSA: 364.8
- LogP: -2.09
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifibrotic activity against bile duct ligation induced Sprague-Dawley rat liver fibrosis model assessed as increase in cGMP level in liver at 2.5 mg/kg,ip administrated once daily for 21 days by ELISA
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1=C(C(=O)OCC2CCCCC2)C(c2ccc(OC(F)F)c(OCC3CC3)c2)N(C(=O)SCc2ccccc2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5532056
- Molecular weight: 614.71
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 94.17
- LogP: 7.59
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.26

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

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

## Query Molecule B
- Canonical SMILES: CC1=C(C(=O)OCC2CCCCC2)C(c2ccc(OC(F)F)cc2)N(C(=O)SCc2ccccc2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5562192
- Molecular weight: 544.62
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.94
- LogP: 6.81
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis C virus subtype 1a by stable replicon assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)NCc5ccc(CO)c(O)c5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
- Properties:
- ChEMBL ID: CHEMBL2036862
- Molecule type: Small molecule
- Molecular weight: 944.15
- Heavy atoms: 66
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 238.48
- LogP: 5.22
- Rotatable bonds: 12
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 15.5; units nM; pChEMBL 7.81

## Query Molecule B
- Canonical SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)N5CCOCC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
- Properties:
- ChEMBL ID: CHEMBL2036969
- Molecule type: Small molecule
- Molecular weight: 878.09
- Heavy atoms: 61
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 198.46
- LogP: 4.56
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 9.52