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: Inhibition of FLAP in Ca+2 ionophore A23187 stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins by RP-HPLC analysis
- Assay organism: Homo sapiens
- Target name: Arachidonate 5-lipoxygenase-activating protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1COc1ccc(-c2onc(C)c2-c2ccc(Cl)cc2)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL2036164
- Molecule type: Small molecule
- Molecular weight: 405.88
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.49
- LogP: 6.56
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.41

## 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 4400; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: Cc1ccccc1COc1ccc(-c2onc(C(=O)O)c2-c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3781057
- Molecule type: Small molecule
- Molecular weight: 419.86
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.56
- LogP: 6.25
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-inflammatory activity in mouse J774.A1 cells assessed as inhibition of LPS-induced IL-6 production at 10 uM pre-stimulated with LPS for 24 hrs followed by compound addition and measured after 0.5 hrs by ELISA analysis relative to control
- Assay organism: Mus musculus
- Assay cell type: J774.A1
- Target name: J774.A1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1)c1ccc(N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL5422524
- Molecular weight: 461.48
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 121.86
- LogP: 4.08
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.42

## 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: CC(=O)N1CCN(Cc2ccc(-c3cc(-c4ccc(Br)cc4)[nH]c(=O)n3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5397634
- Molecular weight: 467.37
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.3
- LogP: 3.53
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against fluconazole-resistant Candida glabrata 9256 assessed as fungal growth inhibition incubated for 48 hrs by microplate reader assay
- Assay organism: Nakaseomyces glabratus
- Target name: Nakaseomyces glabratus
- Target type: ORGANISM
- Target organism: Nakaseomyces glabratus

## Reference Molecule A
- Canonical SMILES: N#CCC(=O)NNC(=O)Nc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5429269
- Molecular weight: 252.66
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 94.02
- LogP: 1.41
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.69

## 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: N#CCC(=O)NNC(=S)Nc1cccc(Cl)c1Cl
- Properties:
- ChEMBL ID: CHEMBL5435100
- Molecular weight: 303.17
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 76.95
- LogP: 2.22
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Tested for antimicrobial activity against Bacillus Subtilis; Not active
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC[C@@H](C)CCOP(=O)(O)OP(=O)(O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3215354
- Molecule type: Small molecule
- Molecular weight: 478.37
- Heavy atoms: 30
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 192.44
- LogP: 0.81
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.17

## 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: CC(=O)NC1C(OP(=O)(O)OP(=O)(O)OCC[C@H](C)CCC=C(C)C)OC(CO)C(O)C1O[C@H](C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL322661
- Molecule type: Small molecule
- Molecular weight: 591.48
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 227.61
- LogP: 1.45
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human LS-513 cells assessed as inhibition of cell growth incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: LS-513
- Target name: LS-513
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 84000; units nM; pChEMBL 4.08

## Query Molecule B
- Canonical SMILES: O=C1C=CC[C@H]([C@@H](O)[C@H](c2ccccc2)c2c(O)cc3c(c2O)C(=O)C[C@@H](c2ccccc2)O3)O1
- Properties:
- ChEMBL ID: CHEMBL5409878
- Molecular weight: 472.49
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 113.29
- LogP: 4.17
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A2780AD cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A2780 ADR
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@H](O)C[C@H]1OC(=O)C=C[C@H]1CC
- Properties:
- ChEMBL ID: CHEMBL1779811
- Preferred name: PIRONETIN
- Molecule type: Small molecule
- Molecular weight: 324.46
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 3.5
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCCC(=O)OCCCCC[C@@H]1CC=CC(=O)O1)CC2
- Properties:
- ChEMBL ID: CHEMBL3393609
- Molecule type: Small molecule
- Molecular weight: 637.73
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 135.69
- LogP: 5
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of FITC-labelled LANA (1 to 23 residues) binding to recombinant human H2A/H2B harboring acidic patch at by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4640179
- Molecule type: Unknown
- Molecular weight: 1354.54
- Heavy atoms: 95
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 20
- TPSA: 658.99
- LogP: -10.93
- Rotatable bonds: 43
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.02

## 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: CSCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4644230
- Molecule type: Unknown
- Molecular weight: 1441.69
- Heavy atoms: 100
- Hydrogen bond donors: 27
- Hydrogen bond acceptors: 21
- TPSA: 700.66
- LogP: -10.95
- Rotatable bonds: 48
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Colorimetric Assay: The inhibition efficacy of PAD4 inhibitors were determined by colorimetric measurement of citrulline generated by PAD4 catalyzed citrullination of BAEE. 0.2 μg PAD4 was pre-incubated with inhibitors in 100 μl buffer containing 50 mM Tris-HCl pH7.6, 5 mM CaCl2, 2 mM DTT for 0.5 hr at 37°C. The reaction was started by the addition of BAEE to 5 mM and halted 1.5 hr later with the addition of 25 μl 5 M HClO4. Then the samples were briefly centrifuged at 12000 rpm for 2 min at 4°C. and the supernatant (120 μl) were assayed for citrulline by mixing with 120 μl reagent A (0.5% w/v diacetyl monoxime and 15% w/v NaCl in water) and 240 μl reagent B (1% w/v antipyrine, 0.15% w/v ferric chloride, 25% v/v H2SO4 and 25% v/v H3PO4). The mixtures were boiled for 15 min and cooled to room temperature in ice bath. The absorbance of the reagent mixtures at 464 nm was measured by Thermo BioMate 3 spectrophotometer.
- Target name: Protein-arginine deiminase type-6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc2cc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc3ccccc3)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL3682418
- Molecule type: Small molecule
- Molecular weight: 494.04
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 97.32
- LogP: 3.91
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3500; units nM; pChEMBL 5.46; comment 280576

## Query Molecule B
- Canonical SMILES: N=C(CCl)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1962361
- Molecule type: Small molecule
- Molecular weight: 310.79
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 108.07
- LogP: 0.86
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK2
- Target name: Cyclin-dependent kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
- Properties:
- ChEMBL ID: CHEMBL404504
- Molecule type: Small molecule
- Molecular weight: 404.88
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 95.16
- LogP: 2.94
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.7

## 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 IC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)cc1
- Properties:
- ChEMBL ID: CHEMBL254170
- Molecule type: Small molecule
- Molecular weight: 448.53
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 129.3
- LogP: 1.69
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to hair pin DNA ODN1 5'-XGCCAGCGCGGCTTTTGCCGCGCTGGC-3' (unknown origin) by surface plasmon resonance analysis
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2nc(NC(=O)CCNC(=O)c3nc(NC(=O)CCCNC(=O)c4cc(NC(=O)c5nc(NC(=O)c6cc(NC(=O)c7nc(NC(=O)CCNC(=O)CCN)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
- Properties:
- ChEMBL ID: CHEMBL2414737
- Molecule type: Unknown
- Molecular weight: 1330.44
- Heavy atoms: 96
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 18
- TPSA: 464.53
- LogP: -0.47
- Rotatable bonds: 33
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.7; units nM; pChEMBL 9.15

## Query Molecule B
- Canonical SMILES: CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2nc(NC(=O)CCNC(=O)c3nc(NC(=O)CCCNC(=O)c4cc(NC(=O)c5nc(NC(=O)CCNC(=O)c6nc(NC(=O)CCNC(=O)CCN)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
- Properties:
- ChEMBL ID: CHEMBL2414738
- Molecule type: Unknown
- Molecular weight: 1279.4
- Heavy atoms: 92
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 18
- TPSA: 459.6
- LogP: -1.55
- Rotatable bonds: 34
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 9.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity of compound was determined by MTT assay against human solid tumor KB-3-1 cells
- Assay organism: Homo sapiens
- Assay cell type: KB 3-1
- Target name: KB 3-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)O2
- Properties:
- ChEMBL ID: CHEMBL80535
- Molecule type: Small molecule
- Molecular weight: 489.52
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 93.06
- LogP: 4.56
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)CC(C)C)C(C)(C)O2
- Properties:
- ChEMBL ID: CHEMBL79654
- Molecule type: Small molecule
- Molecular weight: 489.57
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.99
- LogP: 5.02
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Schistosoma LDH
- Assay organism: Schistosoma
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: c1ccc2[nH]cnc2c1
- Properties:
- ChEMBL ID: CHEMBL306226
- Preferred name: BENZIMIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 118.14
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 1.56
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
- Properties:
- ChEMBL ID: CHEMBL976
- Preferred name: PRAZIQUANTEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.41
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 40.62
- LogP: 2.53
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against blood stage of chloroquine-resistant Plasmodium falciparum W2 infected in human RBC assessed as parasite growth inhibition after 48 hrs by flow cytometric analysis
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCn1cc/c(=N\c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL2430991
- Molecule type: Small molecule
- Molecular weight: 444.02
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.53
- LogP: 6.93
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 151; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: Clc1ccc2/c(=N/c3ccc(-c4ccccc4)cc3)ccn(CCN3CCCC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL2430907
- Molecule type: Small molecule
- Molecular weight: 427.98
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.53
- LogP: 6.29
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(Oc2ccc(-c3nnc(CCc4c[nH]c5ccccc45)o3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2408838
- Molecule type: Small molecule
- Molecular weight: 381.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.94
- LogP: 5.8
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25000; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nnc(CCc3c[nH]c4ccccc34)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL2408835
- Molecule type: Small molecule
- Molecular weight: 319.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.94
- LogP: 4.01
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.66