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 of IGF1R after 60 mins by fluorescence electrophoresis
- Target name: Insulin-like growth factor 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C(=O)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL574160
- Molecule type: Small molecule
- Molecular weight: 442.53
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.45
- LogP: 3.71
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 717; units nM; pChEMBL 6.14

## Query Molecule B
- Canonical SMILES: C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
- Properties:
- ChEMBL ID: CHEMBL575448
- Preferred name: BMS-754807
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 461.51
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 116.13
- LogP: 3.61
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB 900 after 72 hrs by Alamar blue assay
- Assay organism: Trypanosoma brucei rhodesiense
- Target name: Trypanosoma brucei rhodesiense
- Target type: ORGANISM
- Target organism: Trypanosoma brucei rhodesiense

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](C(C)C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](C)NC(=O)c2csc1n2
- Properties:
- ChEMBL ID: CHEMBL3120623
- Molecule type: Small molecule
- Molecular weight: 532.67
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 143.37
- LogP: 1.99
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 59000; units nM; pChEMBL 4.23

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)c2csc1n2
- Properties:
- ChEMBL ID: CHEMBL3120622
- Molecule type: Small molecule
- Molecular weight: 550.68
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 171.11
- LogP: 0.67
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 4.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SW620 cells after 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SW-620
- Target name: SW-620
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OCC(O)CNCCN2CCOCC2)c2c(c1)O[C@@H]1COc3cc(OC)c(OC)cc3[C@]1(O)C2=O
- Properties:
- ChEMBL ID: CHEMBL1809092
- Molecule type: Small molecule
- Molecular weight: 560.6
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 137.41
- LogP: 0.6
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 540; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: COc1cc(OCC(O)CO)c2c(c1)O[C@@H]1COc3cc(OC)c(OC)cc3[C@]1(O)C2=O
- Properties:
- ChEMBL ID: CHEMBL1807667
- Molecule type: Small molecule
- Molecular weight: 448.42
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 133.14
- LogP: 0.67
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against ENV pseudotyped HIV1 SC422661.8
- Assay organism: Human immunodeficiency virus 1
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1nc([C@H](CN)NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)sc1CO
- Properties:
- ChEMBL ID: CHEMBL3963351
- Molecule type: Small molecule
- Molecular weight: 390.9
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 3.02
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 540; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: Cc1nc([C@H](CN)NC(=O)c2ccc(-c3ccc(Cl)c(F)c3)[nH]2)sc1CO
- Properties:
- ChEMBL ID: CHEMBL3964137
- Molecule type: Small molecule
- Molecular weight: 408.89
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 3.16
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant cytosolic human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)c(=S)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL3235177
- Molecule type: Small molecule
- Molecular weight: 361.45
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 90.11
- LogP: 2.86
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 411; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(N(/C=C/C(=O)C(F)(F)F)Cc2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3235166
- Molecule type: Small molecule
- Molecular weight: 418.82
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.47
- LogP: 3.64
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at GPR120 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Free fatty acid receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCc1ccc(OCc2cccc(SCC3CC3)n2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4637969
- Molecule type: Unknown
- Molecular weight: 377.89
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.42
- LogP: 4.83
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.63

## 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 EC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: COc1ccc(F)c(-c2ncc(COc3ccc([C@@H](CC(=O)O)C4CC4)cc3)nc2OCCC(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4646784
- Molecule type: Unknown
- Molecular weight: 534.51
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.77
- LogP: 6.17
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Casein kinase I isoform gamma-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1nc(-c2cnc(N)c(-c3ccc(C(N)=O)c(F)c3)n2)nc1C1(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4101902
- Molecule type: Small molecule
- Molecular weight: 429.46
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 125.6
- LogP: 2.84
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 460; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL3337845
- Molecule type: Small molecule
- Molecular weight: 527.39
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 127.46
- LogP: 4.74
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SARS-CoV-2 PLpro
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@H]3CCOC3)s2)c1
- Properties:
- ChEMBL ID: CHEMBL5199419
- Molecular weight: 490.67
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 74.42
- LogP: 4.48
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 620; units nM; pChEMBL 6.21

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CC[C@H](O)C3)s2)c1
- Properties:
- ChEMBL ID: CHEMBL5183676
- Molecular weight: 490.67
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 76.63
- LogP: 4.16
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Vasodilation activity in C57Bl6 mouse thoracic aorta assessed as inhibition of phenylephrine-induced contractions
- Assay organism: Mus musculus
- Assay tissue: Thoracic aorta
- Target name: Thoracic aorta
- Target type: TISSUE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(C)C)c(OCCCC(C)(C)C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL4878377
- Molecule type: Unknown
- Molecular weight: 278.39
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 4.39
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 71000; units nM; pChEMBL 4.15

## Query Molecule B
- Canonical SMILES: CCCCCCC(CCCOc1cc(C)ccc1C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4872813
- Molecule type: Unknown
- Molecular weight: 306.45
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 5.13
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Protection against t-BHP-induced oxidative injury in rat H9c2 cells assessed as increase in cell viability incubated for 10 mins followed by stimulation with t-BHP for 24 hrs by neutral red staining based assay
- Assay organism: Rattus norvegicus
- Assay cell type: H9c2
- Target name: H9c2
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C/C(=N\NC(=O)c1ccncc1)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL2261891
- Molecule type: Small molecule
- Molecular weight: 255.28
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.58
- LogP: 1.94
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 11400; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: O=C(N/N=C/c1ccccc1O)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL201761
- Preferred name: SALINAZID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 241.25
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.58
- LogP: 1.55
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells assessed as reduction in cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)[C@]23[C@H](O)C[C@@H]4C(C)(C)CCC[C@]45CO[C@](O)(C[C@@H]1[C@H]2O)[C@@H]53
- Properties:
- ChEMBL ID: CHEMBL517614
- Preferred name: PSEUDOIRRORATIN A
- Molecule type: Small molecule
- Molecular weight: 348.44
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 1.4
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.58

## 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: C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CCC[C@@]4(COC(C)=O)[C@@H]2[C@@H](O)C[C@@H]1[C@H]3O
- Properties:
- ChEMBL ID: CHEMBL1163550
- Preferred name: FLEXICANLIN A
- Molecule type: Small molecule
- Molecular weight: 392.49
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 1.61
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Jurkat cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2c2nc(C(N)=O)cs2)c1
- Properties:
- ChEMBL ID: CHEMBL3775505
- Molecule type: Small molecule
- Molecular weight: 393.42
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 144
- LogP: -0.16
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23580; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: NC(=O)c1csc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2NC(=O)c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL3775183
- Molecule type: Small molecule
- Molecular weight: 363.4
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 134.77
- LogP: -0.17
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cardioprotective activity against hypoxia-induced Sprague-Dawley NRVM damage assessed as increase in hydrogen sulfide level at 0.1 uM treated 12 hrs before hypoxia challenge measured after 5 hrs
- Assay organism: Rattus norvegicus
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: C#CCSC[C@H](N)C(=O)Oc1c(OC)cc(C(=O)OCCCCNC(=N)N)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1290283
- Molecule type: Small molecule
- Molecular weight: 452.53
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 158.98
- LogP: 0.72
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.08

## 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(=O)OCCCCNC(=N)N)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL1290284
- Preferred name: LEONURINE
- Molecule type: Small molecule
- Molecular weight: 311.34
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 126.89
- LogP: 0.83
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: COc1ccc(CN2CCC(C(=O)Nc3ccc(CNc4nc(N(C)C)nc5cc(C)ccc45)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL565824
- Molecule type: Small molecule
- Molecular weight: 538.7
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 82.62
- LogP: 5.48
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 520; units nM; pChEMBL 6.28
- type IC50; relation =; value 450; units nM; pChEMBL 6.35

## Query Molecule B
- Canonical SMILES: O=C(NCC1(N2CCC(F)CC2)CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
- Properties:
- ChEMBL ID: CHEMBL1822449
- Molecule type: Small molecule
- Molecular weight: 506.63
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 87.39
- LogP: 4.92
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against fluconazole-resistant Candida albicans 904 assessed as decrease in MDR1 expression at 16 ug/ml measured after 16 hrs by RT-PCR analysis
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: O=c1oc2ccccc2cc1COC(Cn1ccnc1)c1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5439324
- Molecular weight: 415.28
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.26
- LogP: 5.25
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.4

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

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

## Query Molecule B
- Canonical SMILES: O=c1ccc2ccc(COC(Cn3ccnc3)c3ccc(Cl)cc3Cl)cc2o1
- Properties:
- ChEMBL ID: CHEMBL5423031
- Molecular weight: 415.28
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.26
- LogP: 5.25
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1