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: Antagonistic activity for inhibition of [3H]PAF receptor binding to washed human platelet membranes.
- Target name: Platelet-activating factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2ccccc2n1Cc1ccc(C(=O)N(C)C2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL345902
- Molecule type: Small molecule
- Molecular weight: 361.49
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 38.13
- LogP: 4.8
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: O=C(c1ccccc1)c1cccc(NC(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c1
- Properties:
- ChEMBL ID: CHEMBL349811
- Preferred name: TULOPAFANT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 425.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.99
- LogP: 5.16
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C2C4 trypomastigote after 48 hrs
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: CCC(=O)N(c1cccc([N+](=O)[O-])c1)C1CCN(CCc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1688686
- Molecule type: Small molecule
- Molecular weight: 381.48
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 66.69
- LogP: 4.04
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 49090; units nM; pChEMBL 4.31

## Query Molecule B
- Canonical SMILES: CCC(=O)N(CCN/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C1CCN(CCc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1688668
- Molecule type: Small molecule
- Molecular weight: 545.73
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 112.57
- LogP: 4.34
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of His-6 tagged SARS-CoV-2 spike protein uptake in ACE2 overexpressing HEK293T cells at 1 uM incubated for 30 mins by DAPI staining based confocal microscopy analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1ncc2c(n1)-c1c([nH]c3ccc(-c4ccc(F)cc4)cc13)CCC2
- Properties:
- ChEMBL ID: CHEMBL5171753
- Molecular weight: 344.39
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.59
- LogP: 4.5
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.53

## 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: Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL4297643
- Preferred name: APILIMOD
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 418.5
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 84.76
- LogP: 3.08
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human SKBR3 cells after 72 hrs by Alamar Blue assay
- Assay organism: Homo sapiens
- Assay cell type: SK-BR-3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21
- Properties:
- ChEMBL ID: CHEMBL112953
- Molecule type: Small molecule
- Molecular weight: 433.87
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.31
- LogP: 3.23
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2900; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc(N)nc(Sc2c(OCC)nc(N3CCCCC3)nc2OCC)n1
- Properties:
- ChEMBL ID: CHEMBL3128275
- Molecule type: Small molecule
- Molecular weight: 445.55
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 128.38
- LogP: 2.91
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism in CD1 mouse liver microsomes assessed as ester group hydrolysis at 50 uM after 60 mins in presence of NADPH/UDPGA
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)OC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4162062
- Molecule type: Small molecule
- Molecular weight: 485.42
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 112.13
- LogP: 4.4
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.4

## 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: CCCC(C)OC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4172741
- Molecule type: Small molecule
- Molecular weight: 513.48
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 112.13
- LogP: 5.18
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in mouse liver microsomes at 10 uM up to 120 mins by HPLC analysis
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Nc1ncc(-c2nc(N3CCOCC3)c3cccn3n2)cn1
- Properties:
- ChEMBL ID: CHEMBL3601465
- Molecule type: Small molecule
- Molecular weight: 297.32
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 94.46
- LogP: 0.61
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.74

## 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: COCc1ccc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nn12
- Properties:
- ChEMBL ID: CHEMBL3601478
- Molecule type: Small molecule
- Molecular weight: 341.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 103.69
- LogP: 0.75
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
- Properties:
- ChEMBL ID: CHEMBL1727
- Preferred name: CEPHALEXIN ANHYDROUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 347.4
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.73
- LogP: 0.44
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: O=c1c([N+](=O)[O-])c(Cl)c2ccccc2n1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3115921
- Molecule type: Small molecule
- Molecular weight: 314.73
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 65.14
- LogP: 3.61
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [125I]AII binding to Angiotensin II receptor, type 1 of rat mesenteric arteries
- Target name: Angiotensin II receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(O)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL40089
- Molecule type: Small molecule
- Molecular weight: 410.54
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.35
- LogP: 5.06
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: CCCCc1ncc(/C=C(\CC2CCCS2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL291688
- Molecule type: Small molecule
- Molecular weight: 428.55
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.42
- LogP: 4.73
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.47
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Chromobox protein homolog 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3234136
- Molecule type: Protein
- Molecular weight: 648.83
- Heavy atoms: 46
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 208.82
- LogP: -0.91
- Rotatable bonds: 20
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.62
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 14200; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3780489
- Molecule type: Small molecule
- Molecular weight: 1514.54
- Heavy atoms: 104
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 16
- TPSA: 436.35
- LogP: 4.96
- Rotatable bonds: 37
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 1
- Fraction Csp3: 0.35
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human LNCaP cells assessed as reduction in cell viability by CellTitre-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)CCCCCn3c(=O)n(C4CCC(=O)NC4=O)c4ccccc43)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL5209070
- Molecular weight: 865.99
- Heavy atoms: 63
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 164.63
- LogP: 5.52
- Rotatable bonds: 11
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.9; units nM; pChEMBL 9.05

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)CCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL5187614
- Molecular weight: 878.98
- Heavy atoms: 64
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 175.08
- LogP: 5.45
- Rotatable bonds: 12
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue using [3H]OH-DPAT as radioligand.
- Assay tissue: Hippocampus
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(C)Cc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL168577
- Molecule type: Small molecule
- Molecular weight: 185.27
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 2.9
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3420; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: CCCN(CCC)CC(O)COc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL416564
- Molecule type: Small molecule
- Molecular weight: 301.43
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 3.7
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 5.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human WI-38 cells assessed as reduction in cell viability measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: WI-38
- Target name: WI-38
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccccc2)c2c(OCc3cn(-c4ccc(S(=O)(=O)Nc5ccccn5)cc4)nn3)cc(OCc3cn(-c4ccc(S(=O)(=O)Nc5ccccn5)cc4)nn3)cc2o1
- Properties:
- ChEMBL ID: CHEMBL5593514
- Molecular weight: 880.92
- Heavy atoms: 63
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 14
- TPSA: 228.21
- LogP: 6.17
- Rotatable bonds: 15
- Ring count: 9
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46600; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: O=C(Cn1cc(COc2cc(OCc3cn(CC(=O)Nc4ccc(S(=O)(=O)Nc5ccccn5)cc4)nn3)c3c(-c4ccccc4)cc(=O)oc3c2)nn1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5590525
- Molecular weight: 995.03
- Heavy atoms: 71
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 16
- TPSA: 286.41
- LogP: 5.47
- Rotatable bonds: 19
- Ring count: 9
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Chemical stability in DMSO/D2O mixture solution at 25 degC by NMR analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Clc1ccc2c(Nc3ccc4c(c3)OCN(Cc3ccccc3)C4)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL2181216
- Molecule type: Small molecule
- Molecular weight: 401.9
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.39
- LogP: 5.98
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.46

## 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: CCCN1COc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2C1
- Properties:
- ChEMBL ID: CHEMBL2181215
- Molecule type: Small molecule
- Molecular weight: 353.85
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.39
- LogP: 5.19
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: substrate
- Assay description: TP_TRANSPORTER: intracellular accumulation in MRP1-expressing GLC4/ADR cell
- Assay cell type: GLC-4/ADR
- Target name: Multidrug resistance-associated protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12
- Properties:
- ChEMBL ID: CHEMBL2074883
- Preferred name: RHODAMINE II
- Molecule type: Small molecule
- Molecular weight: 401.49
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 45.69
- LogP: 4.09
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.2
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: substrate 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 substrate [+]

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12
- Properties:
- ChEMBL ID: CHEMBL2074884
- Preferred name: RHODAMINE I
- Molecule type: Small molecule
- Molecular weight: 415.51
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 45.69
- LogP: 4.48
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.23
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PubChem BioAssay. Plasmodium falciparum PfNITD609-resistant ATP4 D1247Y Sybr green parasite growth Measured in Cell-Based and Microorganism Combination System Using Plate Reader - 2153-11_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2OC[C@H](C)NC[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL3561010
- Molecule type: Small molecule
- Molecular weight: 508.54
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 91.93
- LogP: 4.44
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 2170; units nM; pChEMBL 5.66; comment active

## Query Molecule B
- Canonical SMILES: O=C(C1CC1)N1C[C@@H]2N[C@H](C1)[C@@H]2c1ccc(-c2ccccc2F)cc1
- Properties:
- ChEMBL ID: CHEMBL2355407
- Molecule type: Small molecule
- Molecular weight: 336.41
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 3.17
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.65