jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity against fibril amyloid beta (25 to 35)-induced cell death in Sprague-Dawley rat 5 days old neonatal primary cortical neuron assessed as inhibition of fibril amyloid beta (25 to 35)-induced decrease in MAP2 level at 50 uM pretreated for 2 hrs followed by 10 uM fibril amyloid beta (25 to 35) addition measured after 48 hrs by fluorescein isothiocyanate dye-based immunocytochemistry analysis
- Assay organism: Rattus norvegicus
- Assay cell type: Cortical neurone
- Target name: Cortical neurone
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Oc1ccc(-c2cc3c(Br)ccc(O)c3o2)cc1O
- Properties:
- ChEMBL ID: CHEMBL3409187
- Molecule type: Small molecule
- Molecular weight: 321.13
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.83
- LogP: 3.98
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## 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: Oc1ccc(-c2cc3cc(Br)cc(O)c3o2)cc1O
- Properties:
- ChEMBL ID: CHEMBL3409192
- Molecule type: Small molecule
- Molecular weight: 321.13
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.83
- LogP: 3.98
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Vasodilation
- Label type: binary
- Binary semantics: activity
- Target name: Canis familiaris
- Target type: ORGANISM
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: CN(C)C1=NCc2cc(O)c(O)cc2N1
- Properties:
- ChEMBL ID: CHEMBL162019
- Molecule type: Small molecule
- Molecular weight: 207.23
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 68.09
- LogP: 0.94
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- 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 Vasodilation; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCN(CCC)C1=NCc2c(ccc(O)c2O)N1
- Properties:
- ChEMBL ID: CHEMBL349013
- Molecule type: Small molecule
- Molecular weight: 263.34
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 68.09
- LogP: 2.5
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human HT-29 cell growth in a cell viability 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: Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL102714
- Preferred name: SB-216763
- Molecule type: Small molecule
- Molecular weight: 371.22
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.1
- LogP: 4.05
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27175.21; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL191384
- Molecule type: Small molecule
- Molecular weight: 372.46
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 86.52
- LogP: 3.94
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SK-MEL-2 cells after 72 hrs by MTT assay in presence of 5% FBS
- Assay organism: Homo sapiens
- Assay cell type: SK-MEL-2
- Target name: SK-MEL-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(/C=C/C(C)=C/[C@@H]1Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C/C(C)=C/C=C\C(=O)O1)=C\CN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL3126418
- Molecule type: Small molecule
- Molecular weight: 552.78
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 68.73
- LogP: 6.69
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 154; units nM; pChEMBL 6.81

## Query Molecule B
- Canonical SMILES: CC(/C=C/C(C)=C/[C@@H]1Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C/C(C)=C/C=C\C(=O)O1)=C\CN(C)C
- Properties:
- ChEMBL ID: CHEMBL3126408
- Molecule type: Small molecule
- Molecular weight: 526.74
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 68.73
- LogP: 6.16
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in human liver microsomes assessed as glutathione reactivity by glutathione trapping assay
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Liver microsome
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3786094
- Molecule type: Small molecule
- Molecular weight: 561.96
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 131.67
- LogP: 3.26
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.33

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: CC(C)(C)C[C@@H](O)C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1
- Properties:
- ChEMBL ID: CHEMBL3786189
- Molecule type: Small molecule
- Molecular weight: 433.9
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 125.6
- LogP: 1.32
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against rhinoviral-1A serotype in a plaque inhibition assay using monolayers of M-HeLa cells
- Assay organism: Human rhinovirus sp.
- Assay cell type: HeLa
- Target name: Human rhinovirus sp.
- Target type: ORGANISM
- Target organism: Human rhinovirus sp.

## Reference Molecule A
- Canonical SMILES: CN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL51721
- Molecule type: Small molecule
- Molecular weight: 389.3
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.84
- LogP: 3.98
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 910; units nM; pChEMBL 6.04

## Query Molecule B
- Canonical SMILES: Cc1ccc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)cc1C
- Properties:
- ChEMBL ID: CHEMBL50299
- Molecule type: Small molecule
- Molecular weight: 349.36
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.84
- LogP: 3.58
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human G361 cells assessed as induction of caspase-3 clevage at 300 nM after 24 hrs by immunoblotting analysis
- Assay organism: Homo sapiens
- Assay cell type: G-361
- Target name: G-361
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC1CCC(Nc2nc(NCc3ccc(-n4cccn4)cc3)c3ncn(C4CCCC4)c3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL2403088
- Molecule type: Small molecule
- Molecular weight: 471.61
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 111.5
- LogP: 4.42
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.37

## 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: NC1CCC(Nc2nc(NCc3ccc(-c4cccs4)nc3)c3ncn(C4CCCC4)c3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL2403096
- Molecule type: Small molecule
- Molecular weight: 488.67
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 106.57
- LogP: 5.36
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human alpha1beta2gamma2 GABAA receptor expressed in HEK293 cells by FMP assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: GABA-A receptor; alpha-1/beta-2/gamma-2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5204910
- Molecular weight: 272.39
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 2.6
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.85

## 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 Ki; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: Cc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL5187612
- Molecular weight: 272.39
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 2.6
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytostatic activity against human MCR5 cells after 3 days by MTS assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3c(-c4cccs4)ncnc32)[C@@H](F)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4281923
- Molecule type: Small molecule
- Molecular weight: 419.87
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 80.4
- LogP: 3.56
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27000; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3c(-c4ccco4)ncnc32)[C@@H](F)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4292112
- Molecule type: Small molecule
- Molecular weight: 403.8
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.54
- LogP: 3.09
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Splicing factor 45
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](N)CCCCNC(=O)CC[C@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4799705
- Molecule type: Unknown
- Molecular weight: 939
- Heavy atoms: 67
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 13
- TPSA: 430.92
- LogP: -4.19
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 960; units nM; pChEMBL 6.02

## Query Molecule B
- Canonical SMILES: CN1CCCC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)CCC1=O
- Properties:
- ChEMBL ID: CHEMBL4791647
- Molecule type: Unknown
- Molecular weight: 944.06
- Heavy atoms: 67
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 13
- TPSA: 419.47
- LogP: -3.69
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat P2Y6 receptor expressed in astrocytoma cells assessed as inhibition of intracellular calcium mobilization
- Assay organism: Rattus norvegicus
- Target name: P2Y purinoceptor 6
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)[O-])c4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL223344
- Preferred name: RB 2
- Molecule type: Small molecule
- Molecular weight: 840.12
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 18
- TPSA: 306.52
- LogP: -6.16
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4340; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(F)cc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.[Na+]
- Properties:
- ChEMBL ID: CHEMBL590956
- Molecule type: Small molecule
- Molecular weight: 478.39
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 166.69
- LogP: -0.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Serine/threonine-protein kinase PLK4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3422092
- Molecule type: Small molecule
- Molecular weight: 493.61
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.14
- LogP: 5
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cc(F)cc(NC(=O)Nc5cccnc5)c4)c3c2)c1
- Properties:
- ChEMBL ID: CHEMBL5431124
- Molecular weight: 502.53
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 129.73
- LogP: 4.87
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 7.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of LTC4 biosynthesis in plasma protein-free cultures of zymosan-stimulated mouse macrophages
- Assay organism: Mus musculus
- Assay tissue: Plasma
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CO[C@@]1(c2cc(F)cc(OCc3ccc4c(ccc(=O)n4C)c3)c2)CCO[C@H](C)C1
- Properties:
- ChEMBL ID: CHEMBL100743
- Molecule type: Small molecule
- Molecular weight: 411.47
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.69
- LogP: 4.3
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: CO[C@@]1(c2cc(F)cc(OCc3ccc4c(ccc(=O)n4C)c3)c2)CCO[C@@H](C)C1
- Properties:
- ChEMBL ID: CHEMBL99248
- Molecule type: Small molecule
- Molecular weight: 411.47
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.69
- LogP: 4.3
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against multidrug-resistant Plasmodium yoelii nigeriensis infected in Swiss mice (Mus musculus) assessed as curated mice (Mus musculus) at 96 mg/kg, peroral for 4 days
- Assay organism: Plasmodium yoelii nigeriensis
- Target name: Plasmodium yoelii nigeriensis
- Target type: ORGANISM
- Target organism: Plasmodium yoelii nigeriensis

## Reference Molecule A
- Canonical SMILES: C=C(c1ccc2ccc3ccccc3c2c1)C1CCC2(CC1)COC(Nc1ccc(Cl)cc1)OO2
- Properties:
- ChEMBL ID: CHEMBL1277478
- Molecule type: Small molecule
- Molecular weight: 486.01
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 39.72
- LogP: 7.96
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.23

## 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(c1ccc2ccc3ccccc3c2c1)C1CCC2(CC1)COC(Nc1ccccc1-c1ccccc1)OO2
- Properties:
- ChEMBL ID: CHEMBL1277666
- Molecule type: Small molecule
- Molecular weight: 527.66
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 39.72
- LogP: 8.98
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: CC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 NS1a - H1N1 Influenza Vero E6 Cytotoxicity Screen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504254, AID504329, AID504399]
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: Vero
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1NC(=O)/C(=C/c1ccco1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1588443
- Molecule type: Small molecule
- Molecular weight: 303.36
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.24
- LogP: 4.77
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.71

## 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 CC50; relation >; value 40000; units nM; comment active

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc(CNCCc2c[nH]c3ccccc23)c1)c1ccccc1Cl.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1401283
- Molecule type: Small molecule
- Molecular weight: 493.95
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 131.52
- LogP: 4.56
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1