jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in Swiss albino mouse by rotarod test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCc1nc2ccc(Br)cc2c(=O)n1-c1nc2c(OC)cccc2s1
- Properties:
- ChEMBL ID: CHEMBL2034983
- Molecule type: Small molecule
- Molecular weight: 416.3
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.01
- LogP: 4.33
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.5

## 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: CCc1nc2ccc(Br)cc2c(=O)n1-c1nc2cc(Cl)ccc2s1
- Properties:
- ChEMBL ID: CHEMBL2035073
- Molecule type: Small molecule
- Molecular weight: 420.72
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.78
- LogP: 4.97
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans ATCC 10231 at 200 ug/disk after 24 hrs by disk diffusion method
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=C(C)Nc2ccccc2SC1c1ccc(C)cc1
- Properties:
- ChEMBL ID: CHEMBL563003
- Molecule type: Small molecule
- Molecular weight: 339.46
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 38.33
- LogP: 5.09
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.79

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)C1=C(C)Nc2cc(Cl)ccc2SC1c1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL562771
- Molecule type: Small molecule
- Molecular weight: 398.74
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 29.1
- LogP: 6.77
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: TP_TRANSPORTER: inhibition of PAH uptake in Xenopus laevis oocytes
- Assay organism: Xenopus laevis
- Assay cell type: Oocyte
- Target name: Solute carrier family 22 member 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(O)CC(S)CSSCC(S)S(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL2074703
- Preferred name: OXIDIZED DMPS
- Molecule type: Small molecule
- Molecular weight: 360.55
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 108.74
- LogP: 0.7
- Rotatable bonds: 8
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 66000; units nM; pChEMBL 4.18; comment inhibitor [Ki=66uM]

## Query Molecule B
- Canonical SMILES: O=S(=O)(O)CC(S)CS
- Properties:
- ChEMBL ID: CHEMBL1624767
- Preferred name: 2,3-DIMERCAPTO-1-PROPANESULFONIC ACID
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 188.29
- Heavy atoms: 9
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 54.37
- LogP: 0.1
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Positive allosteric modulator activity at mGluR5 in mouse BV2 cells assessed as inhibition of nitric oxide production pre-treated 1 hr before lipopolysaccharide stimulation and measured 24 hrs post lipopolysaccharide stimulation by Griess reagent assay
- Assay organism: Mus musculus
- Assay cell type: BV-2
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nc2ccccc2[nH]1)c1ccccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3401716
- Molecule type: Small molecule
- Molecular weight: 305.26
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.78
- LogP: 3.83
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 88000; units nM; pChEMBL 4.06

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccncc1)Nc1nc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL3401728
- Molecule type: Small molecule
- Molecular weight: 264.29
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.67
- LogP: 2.61
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-MLA from alpha7 nAChR in rat brain membranes
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Neuronal acetylcholine receptor subunit alpha-7
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2151439
- Preferred name: FACINICLINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 270.34
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.02
- LogP: 1.39
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: COc1ccccc1-c1cccc2cc(C(=O)N[C@H]3CN4CCC3CC4)oc12
- Properties:
- ChEMBL ID: CHEMBL2151440
- Molecule type: Small molecule
- Molecular weight: 376.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.71
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 7.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to ER in human MCF7 cells assessed as increase in fluorescence in cytosol at 10 uM after 2 hrs by confocal laser scanning microscopic method
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCc1c(-c2ccc(O)cc2Cl)c(=O)oc2cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL4081898
- Molecule type: Small molecule
- Molecular weight: 316.74
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 4.09
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.7

## 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: CCc1c(-c2ccc(O)cc2F)c(=O)oc2cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL4077815
- Molecule type: Small molecule
- Molecular weight: 300.28
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 3.57
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CD45 (620 to 1236 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: Receptor-type tyrosine-protein phosphatase C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(c1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c2c1oc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL5567968
- Molecular weight: 400.32
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 70.67
- LogP: 5.87
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31340; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: O=P(O)(O)C(F)(F)c1ccc2occc2c1
- Properties:
- ChEMBL ID: CHEMBL5568311
- Molecular weight: 248.12
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 70.67
- LogP: 2.66
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral potency against HIV1 in CEM/O cells
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: CEM/O
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cccc2c1NP(=O)(COCCn1cnc3c(N)ncnc31)OC2
- Properties:
- ChEMBL ID: CHEMBL196867
- Molecule type: Small molecule
- Molecular weight: 374.34
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 117.18
- LogP: 2.53
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 29000; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)(COCCn1cnc3c(N)ncnc31)OC2
- Properties:
- ChEMBL ID: CHEMBL197483
- Molecule type: Small molecule
- Molecular weight: 473.51
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 114.38
- LogP: 4.78
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: TP_TRANSPORTER: inhibition of Taurocholate uptake in membrane vesicle from Bsep-expressing Sf9-cell
- Assay cell type: Sf9
- Target name: Bile salt export pump
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(S(=O)(=O)Nc2nc(-c3ncccn3)nc(OCCO)c2Cc2ccccc2O)cc1
- Properties:
- ChEMBL ID: CHEMBL2074708
- Preferred name: BOSENTAN M2
- Molecule type: Small molecule
- Molecular weight: 535.63
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 147.42
- LogP: 3.7
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8500; units nM; pChEMBL 5.07; comment inhibitor [Ki=8.5uM]

## Query Molecule B
- Canonical SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
- Properties:
- ChEMBL ID: CHEMBL957
- Preferred name: BOSENTAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 551.63
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 145.65
- LogP: 4.2
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for KIT(V559D,T670I) kinase domain
- Target name: Mast/stem cell growth factor receptor Kit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL377300
- Preferred name: BRIVANIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 370.38
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.67
- LogP: 3.52
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
- Properties:
- ChEMBL ID: CHEMBL215152
- Preferred name: DEFOSBARASERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 507.57
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 128.29
- LogP: 3.5
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to CRM1 (unknown origin) assessed as dissociation constant by microscale thermophoresis assay
- Assay organism: Homo sapiens
- Target name: Exportin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/[C@@H]1O[C@H]([C@H](N)/C=C/C=C(\C)C[C@@H](C)/C=C(C)\C=C\[C@H](O)C[C@H](N)CC(=O)OC)C[C@H](O)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL5401589
- Molecular weight: 504.71
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 128.03
- LogP: 3.72
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 4600; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: C/C=C/[C@@H]1O[C@H]([C@H](N)/C=C/C=C(\C)C[C@@H](C)/C=C(C)\C=C\[C@H](O)C[C@H](N)CC(=O)O)C[C@H](O)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL5401620
- Molecular weight: 490.69
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 139.03
- LogP: 3.63
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as maximal stimulation of [35S]GTP-gamma-S binding
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccccc1)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CC1)CC3
- Properties:
- ChEMBL ID: CHEMBL263096
- Molecule type: Small molecule
- Molecular weight: 430.59
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 5.44
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2.2; units nM; pChEMBL 8.66

## Query Molecule B
- Canonical SMILES: CCNC(=O)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CC1)CC3
- Properties:
- ChEMBL ID: CHEMBL427862
- Molecule type: Small molecule
- Molecular weight: 368.52
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 4.26
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 8.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against Plasmodium berghei NK65 infected in Swiss mouse assessed as decrease in parasitemia at 100 mg/kg, ip qd administered via gavage for 4 consecutive days and measured up to 8 days by optical microscopy analysis
- Assay organism: Plasmodium berghei
- Target name: Plasmodium berghei
- Target type: ORGANISM
- Target organism: Plasmodium berghei

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=N/NC(=O)c2nc(-c3ccc(C)cc3)no2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL2158130
- Molecule type: Small molecule
- Molecular weight: 352.35
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 109.84
- LogP: 2.52
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.54

## 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: COc1cc(/C=N/NC(=O)c2nc(-c3ccc(Br)cc3)no2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL2158133
- Molecule type: Small molecule
- Molecular weight: 417.22
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 109.84
- LogP: 2.98
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant BACE1 catalytic domain in presence of FRET substrate
- Assay organism: Homo sapiens
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(CF)COC(CF)(CF)C(N)=N2)c1
- Properties:
- ChEMBL ID: CHEMBL4127426
- Molecule type: Small molecule
- Molecular weight: 449.41
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 113.39
- LogP: 2.88
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: NC1=N[C@@](c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)(C(F)F)COC1
- Properties:
- ChEMBL ID: CHEMBL3653445
- Molecule type: Small molecule
- Molecular weight: 443.22
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.6
- LogP: 3.08
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against human whole blood Prostaglandin G/H synthase 2
- Assay organism: Homo sapiens
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(C2=C(c3cccc(F)c3)C(=O)OC2)cc1
- Properties:
- ChEMBL ID: CHEMBL52285
- Molecule type: Small molecule
- Molecular weight: 332.35
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.44
- LogP: 2.7
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)C(=O)OC2)cc1
- Properties:
- ChEMBL ID: CHEMBL18264
- Molecule type: Small molecule
- Molecular weight: 350.34
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.44
- LogP: 2.84
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.05