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: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cc(N2CCN(CCN3CCC(C(F)(F)F)CC3)C2=O)ccc1F
- Properties:
- ChEMBL ID: CHEMBL554073
- Molecule type: Small molecule
- Molecular weight: 384.38
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 50.58
- LogP: 3.21
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6309.57; units nM; pChEMBL 5.2

## Query Molecule B
- Canonical SMILES: CC1CCCCN1CCN1CCN(c2cccc(Cl)c2)C1=O
- Properties:
- ChEMBL ID: CHEMBL561054
- Molecule type: Small molecule
- Molecular weight: 321.85
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.79
- LogP: 3.46
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. (Class of assay: confirmatory)
- Assay organism: Homo sapiens
- Target name: Broad substrate specificity ATP-binding cassette transporter ABCG2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)P(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(N(C)C)cc1NC(=O)c1ccco1
- Properties:
- ChEMBL ID: CHEMBL1582357
- Molecule type: Small molecule
- Molecular weight: 508.48
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.82
- LogP: 5.89
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2290; units nM; pChEMBL 5.64; comment active

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1426569
- Molecule type: Small molecule
- Molecular weight: 408.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.96
- LogP: 2.65
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SKOV3-MDR1-M6/6 cells after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SKOV3-MDR1-M6/6
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1[nH]c(C=NO)c(-c2ccc(OC)c(OC)c2OC)c1Br
- Properties:
- ChEMBL ID: CHEMBL4064595
- Molecule type: Small molecule
- Molecular weight: 427.25
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.37
- LogP: 3.45
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.6; units nM; pChEMBL 8.18

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1[nH]c(/C=N\O)c(-c2ccc(OC)c(OC)c2OC)c1Br
- Properties:
- ChEMBL ID: CHEMBL4102493
- Molecule type: Small molecule
- Molecular weight: 427.25
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.37
- LogP: 3.45
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CN(CCOC(=O)[C@H]2Cc3ccc(O)cc3CN2)CC[C@@]1(C)c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL3264439
- Molecule type: Small molecule
- Molecular weight: 424.54
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 82.03
- LogP: 2.96
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 134.9; units nM; pChEMBL 6.87

## Query Molecule B
- Canonical SMILES: C[C@H]1CN(CCCOC(=O)[C@H]2Cc3ccc(O)cc3CN2)CC[C@@]1(C)c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL3264440
- Molecule type: Small molecule
- Molecular weight: 438.57
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 82.03
- LogP: 3.35
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 6.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human DU145 cells assessed as cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C/C(C)=C\CC/C(C)=C/c1cc(C(=O)N2CCN(Cc3ccccc3)CC2)co1
- Properties:
- ChEMBL ID: CHEMBL3087065
- Molecule type: Small molecule
- Molecular weight: 404.55
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.69
- LogP: 5.55
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45300; units nM; pChEMBL 4.34

## Query Molecule B
- Canonical SMILES: C=C/C(C)=C\CC/C(C)=C/c1cc(C(=O)NCCCNC(=O)c2coc(/C=C(\C)CC/C=C(/C)C=C)c2)co1
- Properties:
- ChEMBL ID: CHEMBL3087069
- Molecule type: Small molecule
- Molecular weight: 530.71
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.48
- LogP: 8.05
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 48 hrs by MTT 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: C/C=C/C1=N[C@@H]([C@H]2OC(=O)C=C[C@@H]2OC(C)=O)[C@@H](c2ccccc2)O1
- Properties:
- ChEMBL ID: CHEMBL1818738
- Molecule type: Small molecule
- Molecular weight: 341.36
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.19
- LogP: 2.51
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30660; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C=CC(=O)O[C@@H]1c1nc(-c2ccccc2)oc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1818865
- Molecule type: Small molecule
- Molecular weight: 375.38
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.63
- LogP: 4.09
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to tubulin in human HepG2 cells assessed as inhibition of microtubule network formation in cytosol at 100 nM after 16 to 24 hrs by DAPI staining-based immunofluorescence microscopy
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Tubulin
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)CCCC(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
- Properties:
- ChEMBL ID: CHEMBL4452015
- Molecule type: Unknown
- Molecular weight: 425.44
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 95.28
- LogP: 3.82
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.31

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: COC(=O)CCCC(=O)Nc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
- Properties:
- ChEMBL ID: CHEMBL4585086
- Molecule type: Unknown
- Molecular weight: 424.45
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 98.08
- LogP: 3.85
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK12 (unknown origin) incubated for 120 mins in presence of ATP by HotSpot kinase assay
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1cc(N[C@@H]2CC[C@@H](N)C2)n2nccc2n1
- Properties:
- ChEMBL ID: CHEMBL5285499
- Molecular weight: 259.36
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.24
- LogP: 1.97
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6200; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
- Properties:
- ChEMBL ID: CHEMBL5199065
- Preferred name: ISTISOCICLIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 287.41
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.24
- LogP: 2.92
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against azole resistant Candida albicans 0304103 infected in ICR mouse assessed as reduction in fungal burden in kidney at 10 mg/kg, ip administered for 4 days
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- 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

## 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: Cc1ccc(CN2C(=O)/C(=C/c3ccc(OCC(=O)O)cc3OCC(=O)O)c3ccc(-c4ccc(C)cc4)cc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4796138
- Molecule type: Unknown
- Molecular weight: 563.61
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.37
- LogP: 5.98
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Irreversible inhibition of Pseudomonas aeruginosa GFP-fused LasR expressed in Escherichia coli BL21(DE3) at 50 uM after 4 to 6 hrs by fluorescence assay
- Assay organism: Pseudomonas aeruginosa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Cc1cc(Br)cc(Br)c1OC(=O)CCCN1C(=O)C=CC1=O)N[C@H]1CCOC1=O
- Properties:
- ChEMBL ID: CHEMBL3933694
- Molecule type: Small molecule
- Molecular weight: 558.18
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 119.08
- LogP: 1.8
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.29

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C(CCCN1C(=O)C=CC1=O)Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL3905667
- Molecule type: Small molecule
- Molecular weight: 551.19
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 105.67
- LogP: 3.15
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Src (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
- Assay organism: Homo sapiens
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2105717
- Preferred name: CABOZANTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 501.51
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.78
- LogP: 5.54
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 178; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4c(F)cccc4F)c(F)c3)ccnc2cc1OCCCN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL4171115
- Molecule type: Small molecule
- Molecular weight: 667.71
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 105.26
- LogP: 6.63
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 7.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism in DMSO solution assessed as compound formation incubated for 38 days exposed to laboratory air by LC/MS method
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nnc(-c2ccncc2)s1)c1cc(=O)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3613461
- Molecule type: Small molecule
- Molecular weight: 349.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.63
- LogP: 2.69
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## 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: O=C(O)c1cc(C(=O)Nc2nnc(-c3ccncc3)s2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL3613462
- Molecule type: Small molecule
- Molecular weight: 377.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 117.96
- LogP: 3.1
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DENV/NS5 RNA-dependent RNA polymerase
- Assay organism: Dengue virus
- Target name: Nonstructural protein 5
- Target type: SINGLE PROTEIN
- Target organism: Dengue virus

## Reference Molecule A
- Canonical SMILES: O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL471282
- Preferred name: AVICULARIN
- Molecule type: Small molecule
- Molecular weight: 434.35
- Heavy atoms: 31
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 190.28
- LogP: 0.1
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.28

## 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: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL226335
- Preferred name: RUTIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 610.52
- Heavy atoms: 43
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 16
- TPSA: 269.43
- LogP: -1.69
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Alpha-mannosidase
- Target type: SINGLE PROTEIN
- Target organism: Canavalia ensiformis

## Reference Molecule A
- Canonical SMILES: O=C(O)CCCCCCCCCCCCCCCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1
- Properties:
- ChEMBL ID: CHEMBL3393932
- Molecule type: Small molecule
- Molecular weight: 475.65
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 128.81
- LogP: 3.46
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.24

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H](O)[C@H](O)[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)N21
- Properties:
- ChEMBL ID: CHEMBL4437435
- Molecule type: Unknown
- Molecular weight: 219.24
- Heavy atoms: 15
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 104.39
- LogP: -3.12
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-nematode activity against Nippostrongylus brasiliensis in rats at 250 mg/kg; Insignificant activity.
- Assay organism: Nippostrongylus brasiliensis
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCCNC(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1
- Properties:
- ChEMBL ID: CHEMBL11882
- Molecule type: Small molecule
- Molecular weight: 290.32
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 96.11
- LogP: 2.27
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- 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(=O)Nc1nc2cc(C(=O)Nc3ccccc3)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL274607
- Molecule type: Small molecule
- Molecular weight: 310.31
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 96.11
- LogP: 2.99
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0