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: In vitro inhibitory concentration against cell proliferation in human A375 (malignant melanoma),tumor cells
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: A-375
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1c(F)cccc1F
- Properties:
- ChEMBL ID: CHEMBL370698
- Molecule type: Small molecule
- Molecular weight: 409.38
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 158.02
- LogP: 1.61
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 48300; units nM; pChEMBL 4.32

## Query Molecule B
- Canonical SMILES: Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F
- Properties:
- ChEMBL ID: CHEMBL261720
- Molecule type: Small molecule
- Molecular weight: 425.45
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 140.95
- LogP: 1.77
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Bactericidal activity against Streptococcus mutans UA159 assessed as reduction in bacterial growth at 100 uM after 24 hrs
- Assay organism: Streptococcus mutans
- Target name: Streptococcus mutans
- Target type: ORGANISM
- Target organism: Streptococcus mutans

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)c1
- Properties:
- ChEMBL ID: CHEMBL4783127
- Molecule type: Unknown
- Molecular weight: 340.29
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 111.68
- LogP: 3.38
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.44

## 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: NC(=O)c1cccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL4798796
- Molecule type: Unknown
- Molecular weight: 324.3
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 131.12
- LogP: 2.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human PANC1 cells after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: PANC-1
- Target name: PANC-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)[C@@]23[C@@H]4C[C@@H]5C(C)(C)CCC[C@@]5([C@@H](OCC)O4)[C@@H]2[C@@H](O)C[C@@H]1[C@H]3O
- Properties:
- ChEMBL ID: CHEMBL1165494
- Molecule type: Small molecule
- Molecular weight: 376.49
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 2.45
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5200; units nM; pChEMBL 5.28

## 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: 0.53

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: G-protein coupled estrogen receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1Cc2cc(-c3cnn(C)c3)ccc2C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
- Properties:
- ChEMBL ID: CHEMBL6005597
- Molecular weight: 483.53
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.36
- LogP: 5.55
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.82; units nM; pChEMBL 9.09; comment 550460

## Query Molecule B
- Canonical SMILES: C[C@@H]1Cc2cc3c(cc2[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F)OCO3
- Properties:
- ChEMBL ID: CHEMBL5938490
- Molecular weight: 447.45
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59
- LogP: 4.88
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 9.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory concentration against VEGF receptor 2.
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCC1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL170984
- Molecule type: Small molecule
- Molecular weight: 456.93
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 77.97
- LogP: 4.48
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15600; units nM; pChEMBL 4.81

## Query Molecule B
- Canonical SMILES: COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL369360
- Molecule type: Small molecule
- Molecular weight: 472.93
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 87.2
- LogP: 3.87
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Hepatitis C virus NS3 helicase measured by fluorescence helicase assay
- Assay organism: Hepatitis C virus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(O)c2c(c1)[C@H]([C@@H]1c3cccc(O)c3C(=O)c3c(O)cc(C(=O)O)cc31)c1cccc(O)c1C2=O
- Properties:
- ChEMBL ID: CHEMBL5197294
- Molecular weight: 538.46
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 189.66
- LogP: 3.96
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 800; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65
- Properties:
- ChEMBL ID: CHEMBL286494
- Preferred name: HYPERICIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 504.45
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 155.52
- LogP: 5.08
- Rotatable bonds: 0
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BC cells
- Assay organism: Homo sapiens
- Assay cell type: BC
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL400242
- Preferred name: CORDYHEPTAPEPTIDE B
- Molecule type: Protein
- Molecular weight: 850.07
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 177.33
- LogP: 3.04
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 660; units nM; pChEMBL 6.18

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL505624
- Preferred name: CORDYHEPTAPEPTIDE A
- Molecule type: Protein
- Molecular weight: 880.1
- Heavy atoms: 64
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 188.77
- LogP: 3.08
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of YES (unknown origin)
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase Yes
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL28626
- Preferred name: MORIN
- Molecule type: Small molecule
- Molecular weight: 302.24
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 131.36
- LogP: 1.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7900; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL151
- Preferred name: LUTEOLIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 286.24
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.13
- LogP: 2.28
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against ESBL positive Klebsiella pneumoniae J 14368/08 up to 500 uM incubated for 24 to 48 hrs under dark condition by microdilution broth assay
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: O=C(CN1C(=O)CSC1=S)Nc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL4061280
- Molecule type: Small molecule
- Molecular weight: 334.34
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.41
- LogP: 2.5
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.86

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

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

## Query Molecule B
- Canonical SMILES: O=C(CN1C(=O)CSC1=S)Oc1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL4098913
- Molecule type: Small molecule
- Molecular weight: 312.33
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 89.75
- LogP: 1.36
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of H2O2-induced eIF2alpha phosphorylation in human SH-SY5Y cells at 0.1 uM
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: Eukaryotic translation initiation factor 2 subunit 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc3nnccn3c2-c2cccc(C#N)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4175344
- Molecule type: Small molecule
- Molecular weight: 327.35
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.1
- LogP: 3.34
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.58

## 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: COc1ccc(-c2nc3nnccn3c2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4161301
- Molecule type: Small molecule
- Molecular weight: 302.34
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.31
- LogP: 3.47
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse BaF3 cells harboring FLT3-ITD mutant assessed as inhibition of cell growth incubated for 72 hrs by MTS assay
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1N1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL5273130
- Molecular weight: 428.5
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 113.99
- LogP: 2.22
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3127; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL576982
- Preferred name: QUIZARTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 560.68
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.16
- LogP: 5.86
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inverse agonist activity at biotinylated human RORgammat LBD expressed in Escherichia coli BL21 assessed as recruitment of NCOR2 (2251 to 2257) after 1 hr by dual-FRET assay
- Assay organism: Homo sapiens
- Target name: Nuclear receptor ROR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1)Cc1ccc(OC2CCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3109330
- Molecule type: Small molecule
- Molecular weight: 548.75
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.71
- LogP: 6.4
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.27

## 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: CCCN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3109325
- Molecule type: Small molecule
- Molecular weight: 464.63
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.48
- LogP: 5.07
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Rift Valley fever virus assessed as inhibition of viral replication
- Assay organism: Rift Valley fever virus
- Target name: Rift Valley fever virus
- Target type: ORGANISM
- Target organism: Rift Valley fever virus

## Reference Molecule A
- Canonical SMILES: O=C(c1ccccc1)c1cc(Cl)ccc1OCCn1ccc(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1835503
- Molecule type: Small molecule
- Molecular weight: 370.79
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.16
- LogP: 2.5
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.68

## 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: Cc1cc(C)cc(Cc2cc(C)ccc2OCCn2ccc(=O)[nH]c2=O)c1
- Properties:
- ChEMBL ID: CHEMBL1835498
- Molecule type: Small molecule
- Molecular weight: 364.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.09
- LogP: 3.13
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reactivation of tabun inhibited human erythrocyte AChE assessed as residual activity up to 0.25 mM using acetylthiocholine iodide as substrate preincubated for 2 to 120 mins followed by substrate addition measured for 3 mins by Ellman's method
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)Cn2ccnc2/C=N/O)cc1
- Properties:
- ChEMBL ID: CHEMBL4066439
- Molecule type: Small molecule
- Molecular weight: 435.48
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 109.05
- LogP: 2.04
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.29

## 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: CCCCN(CC(=O)NC(C)C)C(=O)Cn1ccnc1/C=N/O
- Properties:
- ChEMBL ID: CHEMBL4094637
- Molecule type: Small molecule
- Molecular weight: 323.4
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.82
- LogP: 0.84
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human FOLFOX-resistant HT-29 cells assessed as reduction in cell viability by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C(=C\c1ccccc1)/C[N+]12CN3CN(CN(C3)C1)C2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4446405
- Molecule type: Unknown
- Molecular weight: 292.81
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 9.72
- LogP: -1.79
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2590; units nM; pChEMBL 5.59

## Query Molecule B
- Canonical SMILES: ClC/C=C/C[N+]12CN3CN(CN(C3)C1)C2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4438024
- Molecule type: Unknown
- Molecular weight: 265.19
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 9.72
- LogP: -2.71
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.51