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: Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 infected in human erythrocytes assessed as parasite growth inhibition after 48 hrs by YOYO1 probe-based flow cytometric method
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1nc(Cl)nc(Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4065498
- Molecule type: Small molecule
- Molecular weight: 454.37
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 78.86
- LogP: 6.06
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 268; units nM; pChEMBL 6.57

## Query Molecule B
- Canonical SMILES: COc1ccccc1Nc1nc(Cl)nc(Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4095581
- Molecule type: Small molecule
- Molecular weight: 504.38
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 96.88
- LogP: 6.97
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant HO-1 by spectrometry based assay
- Assay organism: Homo sapiens
- Target name: Heme oxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(COc2ccc(CCn3ccnc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4541767
- Molecule type: Unknown
- Molecular weight: 278.35
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.05
- LogP: 3.7
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: FC(F)(F)c1ccc(COc2ccc(CCn3ccnc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4442308
- Molecule type: Unknown
- Molecular weight: 346.35
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.05
- LogP: 4.72
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HFL1 cells assessed as reduction in cell viability up to 100 uM incubated for 24 hrs under dark condition by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HFL1
- Target name: HFL1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ccc(-c2oc3cc4ccccc4cc3c(=O)c2O)cc1
- Properties:
- ChEMBL ID: CHEMBL5090211
- Molecule type: Unknown
- Molecular weight: 359.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.68
- LogP: 5.17
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.51

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

## Query Molecule B
- Canonical SMILES: O=C(Oc1cc2ccccc2cc1C(=O)O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4572624
- Molecule type: Unknown
- Molecular weight: 292.29
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 3.76
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Target name: Diamine acetyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)NCCNCCNCCNCCCN
- Properties:
- ChEMBL ID: CHEMBL3526695
- Molecule type: Small molecule
- Molecular weight: 245.37
- Heavy atoms: 17
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 91.21
- LogP: -1.76
- Rotatable bonds: 12
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.26

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

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

## Query Molecule B
- Canonical SMILES: NCCCNCCNCCNCCN
- Properties:
- ChEMBL ID: CHEMBL3526694
- Molecule type: Small molecule
- Molecular weight: 203.33
- Heavy atoms: 14
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 88.13
- LogP: -1.94
- Rotatable bonds: 11
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of autophagy in human HeLa cells assessed as reduction in cell viability pretreated with wortmannin for 1 hr followed by irradiation schedule for 1 hr by MDC staining based confocal microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCC[n+]1ccc(/C(C#N)=C2/C=C(C)c3ccc(N(CC)CC)cc3O2)cc1
- Properties:
- ChEMBL ID: CHEMBL5093065
- Molecule type: Unknown
- Molecular weight: 416.59
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.14
- LogP: 6.13
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.41
- QED: 0.28

## 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: CCN(CC)c1ccc2c(c1)O/C(=C(/C#N)c1cc[n+](CC(F)(F)F)cc1)C=C2C
- Properties:
- ChEMBL ID: CHEMBL5084887
- Molecule type: Unknown
- Molecular weight: 414.45
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.14
- LogP: 5.11
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.3
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Suppression of COX2 expression in pig skin by immunostaining after 6 hrs
- Assay organism: Sus scrofa
- Target name: Sus scrofa
- Target type: ORGANISM
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: C[C@]1(OC(=O)/C=C/c2ccc(O)cc2)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL513852
- Molecule type: Small molecule
- Molecular weight: 510.49
- Heavy atoms: 36
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 195.6
- LogP: -1.49
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.17

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

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

## Query Molecule B
- Canonical SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL444478
- Preferred name: ACETOSIDE
- Molecule type: Oligosaccharide
- Max clinical phase: 2
- Molecular weight: 624.59
- Heavy atoms: 44
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 15
- TPSA: 245.29
- LogP: -1.02
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro activity for the anti-oxytocic activity with out Mg2+.
- Target name: Oxytocin receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3350125
- Molecule type: Small molecule
- Molecular weight: 1092.36
- Heavy atoms: 76
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 13
- TPSA: 374.59
- LogP: -0.95
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 44.67; units nM; pChEMBL 7.35

## Query Molecule B
- Canonical SMILES: CN1C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL3350123
- Molecule type: Small molecule
- Molecular weight: 1151.38
- Heavy atoms: 80
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 15
- TPSA: 429.12
- LogP: -2.3
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells assessed as reduction in cell viability incubated for 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@H](Cc1ccccc1)C(=O)Nc1cc(F)ccc1N1CCSCC1)c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL5415930
- Molecular weight: 481.57
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 61.44
- LogP: 4.5
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 28300; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1C1CCS(=O)(=O)CC1)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL5414759
- Molecular weight: 482.63
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.34
- LogP: 4.02
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 4.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human K562 cells after 72 hrs by trypan blue assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2)cc2cnc(Nc3ccc4[nH]ncc4c3)nc21
- Properties:
- ChEMBL ID: CHEMBL3747298
- Molecule type: Small molecule
- Molecular weight: 450.46
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 122.63
- LogP: 2.92
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2)cc2cnc(Nc3ccc4occc4c3)nc21
- Properties:
- ChEMBL ID: CHEMBL3745981
- Molecule type: Small molecule
- Molecular weight: 450.45
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 107.09
- LogP: 3.79
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against HSV-1 in baby hamster kidney cell
- Assay organism: herpes simplex virus
- Assay cell type: kidney
- Target name: Ribonucleoside-diphosphate reductase RR1
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)C(Cc1ccccc1)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@H](C(=O)N[C@H](CO)CC(C)(C)C)C1(C(=O)O)CCCC1)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL121839
- Molecule type: Small molecule
- Molecular weight: 903.17
- Heavy atoms: 65
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 223.34
- LogP: 4.3
- Rotatable bonds: 21
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@H](C(=O)N[C@H](CO)CC(C)(C)C)C1(C(=O)O)CCCC1)C(C)(C)C)N(C)C(=O)C(Cc1ccccc1)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL330978
- Molecule type: Small molecule
- Molecular weight: 917.2
- Heavy atoms: 66
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 214.55
- LogP: 4.64
- Rotatable bonds: 21
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human EC1 cells assessed as cell growth inhibition incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: EC1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C(=O)NCC1CCN(c2cnc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL5399928
- Molecular weight: 506.67
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 92.26
- LogP: 4.59
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 88200; units nM; pChEMBL 4.05

## Query Molecule B
- Canonical SMILES: CC(C)(C)C(=O)NCC1CCN(c2cnc(-c3ccccc3)c(-c3ccccc3)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL5411495
- Molecular weight: 428.58
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.12
- LogP: 5.19
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 4.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human OE33 cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: OE33
- Target name: OE33
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Cryptococcus neoformans H99 delta5,6-desaturase assessed as upregulation of ERG5 gene expression at 2 ug/ml incubated for 24 hrs by RT-PCR analysis
- Assay organism: Cryptococcus neoformans
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cl.Clc1ccc(C2CCC(NCCC3CCOCC3)c3ccsc32)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5191023
- Molecular weight: 446.87
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 21.26
- LogP: 6.85
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.54

## 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: OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL106
- Preferred name: FLUCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.65
- LogP: 0.74
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on neuronal network in PTZ-induced epileptic seizures Sprague-Dawley rat model assessed as lowered PSD at delta wave band compound infused into hippocampal region and 10 mins later injected with PTZ and measured after 2 hrs by power spectral density analysis
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)N[C@@H](CCCNC(=N)N)C(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc4ccccc4)NC1=O)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N3)N[C@@H](CCC(N)=O)C(=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC2=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4526970
- Molecule type: Unknown
- Molecular weight: 4160.72
- Heavy atoms: 287
- Hydrogen bond donors: 61
- Hydrogen bond acceptors: 66
- TPSA: 1764.73
- LogP: -22.18
- Rotatable bonds: 78
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0

## 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: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)N[C@@H](CCCNC(=N)N)C(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc4ccccc4)NC1=O)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N3)N[C@@H](CCC(N)=O)C(=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC2=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4516172
- Molecule type: Unknown
- Molecular weight: 4159.78
- Heavy atoms: 287
- Hydrogen bond donors: 61
- Hydrogen bond acceptors: 66
- TPSA: 1753.45
- LogP: -21.91
- Rotatable bonds: 79
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1