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 C-terminal His-tagged recombinant human CYP3A4 assessed as decrease in metabolism of luciferin isopropyl alcohol preincubated for 3 mins followed by NADPH addition measured after 30 mins
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H](O)C[C@@H]1/C(=N\O)C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4214976
- Molecule type: Small molecule
- Molecular weight: 380.53
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 65.71
- LogP: 4.92
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.54

## 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 IC50; relation =; value 8570; units nM; pChEMBL 5.07

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL254328
- Preferred name: ABIRATERONE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 349.52
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.12
- LogP: 5.4
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of phosphotidylserine liposome-stimulated sheep brain Dynamin 1 GTPase activity using GTP as substrate by malachite green assay
- Assay organism: Ovis aries
- Assay tissue: Brain
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=S(=O)(c1cccc2cnccc12)N1CCN(C/C=C/c2ccc(Br)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5435339
- Molecular weight: 472.41
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.51
- LogP: 4.02
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 58200; units nM; pChEMBL 4.24

## Query Molecule B
- Canonical SMILES: O=S(=O)(NCCNC/C=C/c1ccc(F)cc1)c1cccc2cnccc12
- Properties:
- ChEMBL ID: CHEMBL5435832
- Molecular weight: 385.46
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.09
- LogP: 2.96
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in human HEK cells by radioligand binding assay
- Assay organism: Homo sapiens
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCOCCOCCNc2c3c(nc4ccccc24)CCCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL4456433
- Molecule type: Unknown
- Molecular weight: 663.86
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 90.74
- LogP: 7.08
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.11

## 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 Ki; relation =; value 28700; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCNc2c3c(nc4ccccc24)CCCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL4473438
- Molecule type: Unknown
- Molecular weight: 603.81
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.28
- LogP: 7.83
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 4.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HeLa cells assessed as increase in caspase-3 activation at 5 uM after 24 hrs by fluorescence 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: COc1cc2c(cc1OC)-c1n[nH]c(/C=C3\C(=O)Nc4cc(Cl)ccc43)c1C2
- Properties:
- ChEMBL ID: CHEMBL4286448
- Molecule type: Small molecule
- Molecular weight: 393.83
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.24
- LogP: 4.14
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.51

## 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: COc1cc2c(cc1OC)-c1n[nH]c(/C=C3\C(=O)Nc4ccccc43)c1C2
- Properties:
- ChEMBL ID: CHEMBL4290262
- Molecule type: Small molecule
- Molecular weight: 359.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.24
- LogP: 3.49
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against Lactobacillus casei
- Assay organism: Lacticaseibacillus casei
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Lactobacillus casei

## Reference Molecule A
- Canonical SMILES: Cc1c(CN(C)c2cc(Cl)c(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12
- Properties:
- ChEMBL ID: CHEMBL82924
- Molecule type: Small molecule
- Molecular weight: 397.7
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.95
- LogP: 4.09
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 36; units nM; pChEMBL 7.44

## Query Molecule B
- Canonical SMILES: Cc1c(CN(C)c2ccc(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12
- Properties:
- ChEMBL ID: CHEMBL82975
- Molecule type: Small molecule
- Molecular weight: 363.25
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.95
- LogP: 3.44
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at DRD2 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of dopamine induced calcium response upto 100 uM incubated for 10 mins by calcium mobilization assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=P([O-])(OC1=Cc2c(Cl)cccc2Sc2ccccc21)OC1=Cc2c(Cl)cccc2Sc2ccccc21.[Na+]
- Properties:
- ChEMBL ID: CHEMBL5179395
- Molecular weight: 605.44
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 58.59
- LogP: 6.12
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.21

## 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: COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])O[C@@H]1C(C)(C)[C@@H]2CC[C@@]1(C)C2.[Na+]
- Properties:
- ChEMBL ID: CHEMBL5411648
- Molecular weight: 494.53
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 67.82
- LogP: 3.38
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HepG2 cells assessed as reduction in cell viability at 20 uM
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1CC[C@H](O)C[C@@H]1[C@H](C)C(=O)[C@H](O)C=C(C)C
- Properties:
- ChEMBL ID: CHEMBL5639932
- Molecular weight: 252.35
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 2.24
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.75

## 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: C=C1CC[C@@]2(O)C[C@@H]1[C@]2(C)[C@@H](/C=C/C(C)(C)O)OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL5641891
- Molecular weight: 294.39
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: ORL-1 Receptor Binding Assay: ORL-1 Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human opioid receptor-like receptor (ORL-1) (Receptor Biology) were prepared by lysing cells in ice-cold hypotonic buffer (2.5 mM MgCl2, 50 mM HEPES, pH 7.4) (10mL/10 cm dish) followed by homogenization with a tissue grinder/Teflon pestle. Membranes were collected by centrifugation at 30,000×g for 15 min at 4° C. and pellets resuspended in hypotonic buffer to a final concentration 1-3mg/mL. Protein concentrations were determined using the BioRad protein assay reagent with bovine serum albumen as standard. Aliquots of the ORL-1 receptor membranes were stored at −80° C.
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Nociceptin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)CC(=O)N(C2CCN(C3CCCCCCC3)CC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3665434
- Molecule type: Small molecule
- Molecular weight: 383.54
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.86
- LogP: 3.96
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1526; units nM; pChEMBL 5.82; comment 241412

## Query Molecule B
- Canonical SMILES: COc1ccc2c(n1)N(C1CCN(C3/C=C\CCCCC3)CC1)C(=O)CC(=O)N2
- Properties:
- ChEMBL ID: CHEMBL3670296
- Molecule type: Small molecule
- Molecular weight: 398.51
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 74.77
- LogP: 3.12
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of His6-tagged wild type human c-Met expressed in Sf9 cells using (Glu4Tyr) or Met2 peptide substrate by coupled enzymatic assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1
- Properties:
- ChEMBL ID: CHEMBL2001019
- Preferred name: PF-04217903
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 372.39
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 107.43
- LogP: 1.67
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL601719
- Preferred name: CRIZOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 450.35
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.99
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human BAZ2B (S2054 to S2168 residues) expressed in bacterial expression system by BROMOscan assay
- Assay organism: Homo sapiens
- Target name: Bromodomain adjacent to zinc finger domain protein 2B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cn(C)c(=O)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4166955
- Molecule type: Small molecule
- Molecular weight: 215.64
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 48.3
- LogP: 1.22
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.7

## 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 Kd; relation =; value 87000; units nM; pChEMBL 4.06

## Query Molecule B
- Canonical SMILES: CCC(=O)c1c[nH]c(C(=O)OC)c1
- Properties:
- ChEMBL ID: CHEMBL4171398
- Molecule type: Small molecule
- Molecular weight: 181.19
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.16
- LogP: 1.39
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 4.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against HEEC assessed as decrease in cell proliferation after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C1C(O)=C(C(c2ccc([N+](=O)[O-])cc2)c2c(-c3ccccc3)[nH]c3ccccc23)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3977455
- Molecule type: Small molecule
- Molecular weight: 500.51
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.3
- LogP: 6.77
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.2

## 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 IC50; relation =; value 14230; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: O=C1C(O)=C(C(c2cccs2)c2c[nH]c3ccccc23)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3907901
- Molecule type: Small molecule
- Molecular weight: 385.44
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.16
- LogP: 5.25
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human MCF7/6 cells at 100 umol/l
- Assay organism: Homo sapiens
- Assay cell type: MCF7/6
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccccc1)/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL17201
- Molecule type: Small molecule
- Molecular weight: 234.3
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 3.98
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: O=C(/C=C/C=C/c1ccccc1)/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3407963
- Molecule type: Small molecule
- Molecular weight: 260.34
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 4.54
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiamoebic activity against trophozoite stage of Entamoeba histolytica HM-1:IMSS assessed as growth inhibition after 72 hrs by microdilution method
- Assay organism: Entamoeba histolytica
- Target name: Entamoeba histolytica
- Target type: ORGANISM
- Target organism: Entamoeba histolytica

## Reference Molecule A
- Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCO
- Properties:
- ChEMBL ID: CHEMBL137
- Preferred name: METRONIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 171.16
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.19
- LogP: 0.09
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1450; units nM; pChEMBL 5.84

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL2386197
- Molecule type: Small molecule
- Molecular weight: 444.94
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.61
- LogP: 3.36
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human PC3 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=S)SCC2=CCOC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1770277
- Molecule type: Small molecule
- Molecular weight: 279.39
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 38.33
- LogP: 2.91
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 93490; units nM; pChEMBL 4.03

## Query Molecule B
- Canonical SMILES: O=C1OCC=C1CSC(=S)N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL1770275
- Molecule type: Small molecule
- Molecular weight: 259.35
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 38.77
- LogP: 0.82
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]PDBu from PKCalpha C1A domain
- Target name: Protein kinase C alpha type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCn1cc2c3c(cccc31)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)CC2
- Properties:
- ChEMBL ID: CHEMBL401369
- Molecule type: Small molecule
- Molecular weight: 399.58
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.5
- LogP: 4.11
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6700; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: CCCCCCn1cc2c3c(cccc31)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C2
- Properties:
- ChEMBL ID: CHEMBL399981
- Molecule type: Small molecule
- Molecular weight: 385.55
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.5
- LogP: 3.72
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 8.24