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 human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET method
- Assay organism: Homo sapiens
- Target name: A disintegrin and metalloproteinase with thrombospondin motifs 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1sc(/C=C2\NC(=O)CS2)nc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2348082
- Molecule type: Small molecule
- Molecular weight: 316.45
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.99
- LogP: 4.09
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.93

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 830; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: CCc1sc(/C=C2\NC(=O)CS2)nc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2348081
- Molecule type: Small molecule
- Molecular weight: 302.42
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.99
- LogP: 3.53
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]GABA binding to GABA-B receptor in rat brain
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NC[C@@H](F)CP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3600560
- Molecule type: Small molecule
- Molecular weight: 157.08
- Heavy atoms: 9
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 83.55
- LogP: -0.54
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5100; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: CC1(C)CO[C@@H](CC(=O)O)CN1
- Properties:
- ChEMBL ID: CHEMBL1895916
- Molecule type: Small molecule
- Molecular weight: 173.21
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 0.23
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in 12 hrs fasted Kunming mouse assessed as ruffled fur at 1000 mg/kg, po measured for 1 week
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2OC)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL5191374
- Molecular weight: 486.63
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.89
- LogP: 4.38
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.44

## 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: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccsc3)cc2OC)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL5196665
- Molecular weight: 486.63
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.89
- LogP: 4.38
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Detroit 551
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCc1cnc2c(c1)c1ccccc1n2Cc1cc(F)ccc1F
- Properties:
- ChEMBL ID: CHEMBL3770552
- Molecule type: Small molecule
- Molecular weight: 324.33
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.05
- LogP: 4.01
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 63600; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: COc1ccccc1Cn1c2ccccc2c2cc(CO)cnc21
- Properties:
- ChEMBL ID: CHEMBL3770172
- Molecule type: Small molecule
- Molecular weight: 318.38
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.28
- LogP: 3.74
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human OP1 receptor at 1 uM
- Assay organism: Homo sapiens
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)N1CCN(C(=O)c2ccc(CN3CCOCC3)cc2)CC1.O=C(O)/C=C\C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3577955
- Molecule type: Small molecule
- Molecular weight: 447.53
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.62
- LogP: 1.4
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.63

## 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(C)N1CCN(C(=O)c2ccc(CN3CCCCC3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1783889
- Molecule type: Small molecule
- Molecular weight: 329.49
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 2.84
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.85

## 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: Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2)C2CSCN2C12C(=O)Nc1ccc(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL1935150
- Molecule type: Small molecule
- Molecular weight: 533.05
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 67.87
- LogP: 5.1
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2600; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: COc1ccc(C2C3CSCN3C3(C(=O)Nc4ccc([N+](=O)[O-])cc43)C23Cc2cc(OC)c(OC)cc2C3=O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1935153
- Molecule type: Small molecule
- Molecular weight: 603.65
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 129.47
- LogP: 4.37
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human 769-P cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: 769-P
- Target name: 769-P
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(CN2CCN(Cc3cc4c5ccccc5n(CC(C)C)c4c(C)n3)CC2)cc2c3ccccc3n(CC(C)C)c12
- Properties:
- ChEMBL ID: CHEMBL3771142
- Molecule type: Small molecule
- Molecular weight: 586.83
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.12
- LogP: 7.94
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12740; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: CCn1c2ccccc2c2cc(CN3CCN(Cc4cc5c6ccccc6n(CC)c5c(-c5ccc(OC)c(OC)c5)n4)CC3)nc(-c3ccc(OC)c(OC)c3)c21
- Properties:
- ChEMBL ID: CHEMBL3769780
- Molecule type: Small molecule
- Molecular weight: 774.97
- Heavy atoms: 58
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 79.04
- LogP: 9.42
- Rotatable bonds: 12
- Ring count: 9
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A2780 cells assessed as reduction in cell viability measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc(Cl)cc1/C=N/CCc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL4856771
- Molecule type: Unknown
- Molecular weight: 260.72
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.48
- LogP: 3.1
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 51000; units nM; pChEMBL 4.29

## Query Molecule B
- Canonical SMILES: Oc1ccc(Br)cc1/C=N/CCc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL4858580
- Molecule type: Unknown
- Molecular weight: 305.18
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.48
- LogP: 3.21
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum Nigerian in human erythrocytes after 48 hrs
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCOC(=N)CCCCCCCCCCCCC(=N)OCC.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL1203947
- Preferred name: TETRADECANEDIIMIDIC ACID DIETHYL ESTER DIHYDROCHLORIDE
- Molecule type: Small molecule
- Molecular weight: 385.42
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.16
- LogP: 6.54
- Rotatable bonds: 15
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52000; units nM; pChEMBL 4.28

## Query Molecule B
- Canonical SMILES: CN1CCN=C1CCCCCCCCCCCCC1=NCCN1C.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL3216420
- Molecule type: Small molecule
- Molecular weight: 407.47
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 31.2
- LogP: 5.2
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human HuH-1 cells incubated for 7 to 14 days by methylene blue dye based anchorage independent growth assay
- Assay organism: Homo sapiens
- Assay cell type: HuH-1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1
- Properties:
- ChEMBL ID: CHEMBL4778548
- Molecule type: Unknown
- Molecular weight: 1061.15
- Heavy atoms: 75
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 241.76
- LogP: 6.19
- Rotatable bonds: 23
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.05

## 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(=O)NCCOCCOCCOCCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1
- Properties:
- ChEMBL ID: CHEMBL4781145
- Molecule type: Unknown
- Molecular weight: 917.85
- Heavy atoms: 66
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 15
- TPSA: 242.78
- LogP: 4.38
- Rotatable bonds: 20
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell shrinkage in human A375 cells incubated for 6 hrs followed by irradiation with 8 Gy X-ray at 37 degC for 12 hrs by microscopy
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: A-375
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Cn2c(-c3cc(OC)c(OC)c(OC)c3)nc3cc(-c4ccc5n[se]nc5c4)ccc32)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3318387
- Molecule type: Small molecule
- Molecular weight: 645.57
- Heavy atoms: 43
- Hydrogen bond acceptors: 9
- TPSA: 98.98
- LogP: 5.47
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.18

## 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: COc1cc(Cn2c(-c3cc(OC)c(OC)c(OC)c3)nc3ccc(-c4ccc5n[se]nc5c4)cc32)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3318388
- Molecule type: Small molecule
- Molecular weight: 645.57
- Heavy atoms: 43
- Hydrogen bond acceptors: 9
- TPSA: 98.98
- LogP: 5.47
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human IDO using L-Trp as substrate incubated for 60 mins
- Assay organism: Homo sapiens
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC(=S)NC1Cc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL366011
- Molecule type: Small molecule
- Molecular weight: 245.31
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 56.92
- LogP: 1.08
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: CN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S
- Properties:
- ChEMBL ID: CHEMBL195008
- Preferred name: NECROSTATIN
- Molecule type: Small molecule
- Molecular weight: 259.33
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 48.13
- LogP: 1.43
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro cytotoxicity against human lung carcinoma A549 cells
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(-c2ccc(F)cc2)n2c3c(cccc13)C(=O)NCC2
- Properties:
- ChEMBL ID: CHEMBL187389
- Molecule type: Small molecule
- Molecular weight: 294.33
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 34.03
- LogP: 3.5
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6000; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: CN(C)Cc1cccc(-c2cc3cccc4c3n2CCNC4=O)c1
- Properties:
- ChEMBL ID: CHEMBL188728
- Molecule type: Small molecule
- Molecular weight: 319.41
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.27
- LogP: 3.11
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full-length huntingtin Q138 mutant (unknown origin) expressed in human T-RexTM-293 cells co-expressing CRE-Luc assessed as decrease of CREB-mediated transcription after 72 hrs by luciferase reporter gene based luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C(=O)N2N=C3CCCC[C@@H]3[C@@]2(O)C(F)(F)F)c1O
- Properties:
- ChEMBL ID: CHEMBL2441570
- Molecule type: Small molecule
- Molecular weight: 342.32
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 73.13
- LogP: 2.95
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5200; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)N2N=C3CCCC[C@@H]3[C@@]2(O)C(F)(F)F)cn1
- Properties:
- ChEMBL ID: CHEMBL2441574
- Molecule type: Small molecule
- Molecular weight: 327.31
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.79
- LogP: 2.64
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Metal chelating activity of the compound assessed as Fe3+ complex formation at 20 uM after after 30 mins by UV-vis spectrometry
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(O)c(CNc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL2402160
- Molecule type: Small molecule
- Molecular weight: 376.46
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 75.96
- LogP: 4.65
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.47

## 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: COc1cc(/C=C/c2ccc(NCc3cc(N(C)C)ccc3O)cc2)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL2402067
- Molecule type: Small molecule
- Molecular weight: 404.51
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 53.96
- LogP: 5.26
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.5

## 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: Inhibitory activity against FPPS in Leishmania major
- Assay organism: Leishmania major
- Target name: Farnesyl pyrophosphate synthase
- Target type: SINGLE PROTEIN
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)C(Cc1cccc(-c2ccccc2)c1)S(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL199653
- Molecule type: Small molecule
- Molecular weight: 342.31
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 111.9
- LogP: 2.29
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11000; units nM; pChEMBL 4.96
- type IC50; relation =; value 10964.78; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL923
- Preferred name: RISEDRONIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 283.11
- Heavy atoms: 17
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 148.18
- LogP: -0.37
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 6.77