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: Antiproliferative activity against human K562 cells after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)OCCc4c(O)c5c(c(C)c4OC)COC5=O)[C@@H](O)[C@H]3O)c2n1
- Properties:
- ChEMBL ID: CHEMBL392204
- Molecule type: Small molecule
- Molecular weight: 673.51
- Heavy atoms: 45
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 15
- TPSA: 268.13
- LogP: 0.89
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
- Properties:
- ChEMBL ID: CHEMBL866
- Preferred name: MYCOPHENOLIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 320.34
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.06
- LogP: 2.73
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TNFalpha-induced NFkappaB activation in HEK293 cells assessed as luciferase expression by luciferase reporter activity assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Nuclear factor NF-kappa-B complex
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)C(=O)Oc1ccc(/C=C/C(=O)c2c(OC)cc3c(c2OC(=O)C(=C)C)CCC(C)(C)O3)cc1
- Properties:
- ChEMBL ID: CHEMBL4854183
- Molecule type: Unknown
- Molecular weight: 490.55
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 88.13
- LogP: 5.66
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10460; units nM; pChEMBL 4.98

## Query Molecule B
- Canonical SMILES: C=CC(=O)Oc1ccc(/C=C/C(=O)c2c(OC)cc3c(c2O)CCC(C)(C)O3)cc1
- Properties:
- ChEMBL ID: CHEMBL4863790
- Molecule type: Unknown
- Molecular weight: 408.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.06
- LogP: 4.49
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Phytotoxic activity against Lactuca sativa (lettuce) seeds assessed as inhibition of germination at 100 uM at 26 degC measured 7 days post-drug dose
- Assay organism: Lactuca sativa
- Target name: Lactuca sativa
- Target type: ORGANISM
- Target organism: Lactuca sativa

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL267476
- Preferred name: LINOLEIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 280.45
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.88
- Rotatable bonds: 14
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.32

## 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/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL8739
- Preferred name: LINOLENIC ACID
- Molecule type: Small molecule
- Molecular weight: 278.44
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.66
- Rotatable bonds: 13
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in intact human RBC assessed as methemoglobin formation using Fe(compound)2 complex at 25 uM after 3 hrs relative to untreated control
- Assay organism: Homo sapiens
- Assay cell type: Erythrocyte
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCNC(=S)N/N=C(\c1ccccc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL442071
- Molecule type: Small molecule
- Molecular weight: 284.39
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.31
- LogP: 2.32
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.51

## 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: CCNC(=S)N/N=C(\c1ccc(C(C)(C)C)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL2312254
- Molecule type: Small molecule
- Molecular weight: 340.5
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.31
- LogP: 3.62
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to c-KIT1 mutant G-quadruplex DNA isolated from human MCF7 cells at 2.5 uM after 48 hrs by dual luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)CCNC(=O)c1ccc(/C=C/c2nc3cc(N4CCN(C)CC4)c(F)cc3c(=O)n2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2441590
- Molecule type: Small molecule
- Molecular weight: 554.67
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 73.71
- LogP: 3.74
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.36

## 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: CN1CCN(c2cc3nc(/C=C/c4ccc(NC(=O)CCN5CCCC5)cc4)n(-c4ccccc4)c(=O)c3cc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL2441593
- Molecule type: Small molecule
- Molecular weight: 580.71
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 73.71
- LogP: 4.87
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells assessed as cellular ATP content after 48 hrs by CellTiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)nc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL2142358
- Molecule type: Small molecule
- Molecular weight: 429.9
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.29
- LogP: 4.28
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: Cc1ccnc(NC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL3125074
- Molecule type: Small molecule
- Molecular weight: 364.37
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.47
- LogP: 3.76
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of tritium labeled ligand from human PPARalpha by SPA assay
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOC(=O)N1CCc2c(OCCc3nc(-c4ccccc4)oc3C)ccc(CCC(=O)O)c2C1
- Properties:
- ChEMBL ID: CHEMBL376460
- Molecule type: Small molecule
- Molecular weight: 492.57
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.1
- LogP: 5.19
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 561; units nM; pChEMBL 6.25

## Query Molecule B
- Canonical SMILES: Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL220622
- Molecule type: Small molecule
- Molecular weight: 542.63
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.89
- LogP: 6.59
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ATX phosphodiesterase expressed in Sf9 cells assessed as hydrolysis of FS-3 measured after 5 to 25 mins by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Autotaxin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(CCCCCCCC/C=C\CCCCCCCC)S(=O)(=O)CCC[N+](C)(C)C.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3605579
- Molecule type: Small molecule
- Molecular weight: 478.23
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 4.44
- Rotatable bonds: 21
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2430; units nM; pChEMBL 5.61

## Query Molecule B
- Canonical SMILES: C=C(CCCCCCCCCCCC)S(=O)(=O)CCC[N+](C)(C)C.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3605581
- Molecule type: Small molecule
- Molecular weight: 396.08
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 2.33
- Rotatable bonds: 16
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzymatic Assay : The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19, 155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37° C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 μM. The reaction is carried out in a final volume of 10 μl (4 μl inhibitor, 4 μl substrate, 2 μl enzyme) in a low volume 384-well plate (Corning reference: 3676). The plate is incubated at ambient temperature for 2 h, and then read by fluorescence on a Pherastar reader (BMG labtech).
- Target name: Disintegrin and metalloproteinase domain-containing protein 17
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)N1CCN([C@@H](CNCS(=O)(=O)c2ccc(OCc3ccccc3)cc2)C(=O)NO)CC1
- Properties:
- ChEMBL ID: CHEMBL3648892
- Molecule type: Small molecule
- Molecular weight: 526.64
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 145.35
- LogP: 0.04
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.27

## 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 497; units nM; pChEMBL 6.3; comment 235147

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)N1CCN([C@@H](CNS(=O)(=O)c2ccc(OCc3ccnc(-c4ccccc4)c3)cc2)C(=O)NO)CC1
- Properties:
- ChEMBL ID: CHEMBL3648898
- Molecule type: Small molecule
- Molecular weight: 589.7
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 158.24
- LogP: 1.06
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Vasorelaxant activity against methoxamine-induced contraction in spontaneously hypersensitive rat mesenteric artery assessed as reversal of methoxamine-induced vascular contraction
- Assay organism: Rattus norvegicus
- Assay tissue: Artery
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H]1C[C@H]1c1ccccc1)N1CCC(c2nc(-c3ccccn3)no2)CC1
- Properties:
- ChEMBL ID: CHEMBL562822
- Molecule type: Small molecule
- Molecular weight: 389.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.15
- LogP: 3.58
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6500; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccccn3)no2)CC1
- Properties:
- ChEMBL ID: CHEMBL552382
- Molecule type: Small molecule
- Molecular weight: 389.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.15
- LogP: 3.58
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=c1oc2cccnc2c(=O)n1Cc1cccs1
- Properties:
- ChEMBL ID: CHEMBL3928185
- Molecule type: Small molecule
- Molecular weight: 260.27
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.1
- LogP: 1.46
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 69900; units nM; pChEMBL 4.16

## Query Molecule B
- Canonical SMILES: O=c1oc2cccnc2c(=O)n1Cc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL3891195
- Molecule type: Small molecule
- Molecular weight: 272.23
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 65.1
- LogP: 1.54
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against african green monkey BSC1 cells at 2 ug/disk
- Assay organism: Chlorocebus aethiops
- Assay cell type: BSC-1
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C=Cc1cccc2c1[nH]c1c(OC(C)=O)cccc12
- Properties:
- ChEMBL ID: CHEMBL500577
- Molecule type: Small molecule
- Molecular weight: 251.28
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.09
- LogP: 3.89
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.55

## 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 IZ; comment Active

## Query Molecule B
- Canonical SMILES: C=Cc1cccc2c1[nH]c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL451160
- Preferred name: PAVETTINE
- Molecule type: Small molecule
- Molecular weight: 193.25
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 0
- TPSA: 15.79
- LogP: 3.96
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in CD1 mouse assessed as effect on MCHC count at 80 mg/kg/day, ip administered thrice weekly by hematology analyzer
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)N(C)c1ccc(NC(=O)c2ccc(OC)cc2)cc1OCc1cc(OC)ccc1OC
- Properties:
- ChEMBL ID: CHEMBL4788798
- Molecule type: Unknown
- Molecular weight: 514.6
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 103.4
- LogP: 4.33
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.41

## 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: COc1ccc(C(=O)Nc2ccc(N(C)S(C)(=O)=O)c(OCc3cc(OC)ccc3OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL2398330
- Molecule type: Small molecule
- Molecular weight: 500.57
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 103.4
- LogP: 3.94
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of FAAH in rat eye homogenate assessed as blockage of TGAMRA-FP labelling by ABPP assay
- Assay organism: Rattus norvegicus
- Assay tissue: Eye
- Target name: Fatty-acid amide hydrolase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL5203286
- Molecular weight: 441.47
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 110.06
- LogP: 3.25
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.45

## 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: CCCCc1ccc(S(=O)(=O)N2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5200684
- Molecular weight: 447.51
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 110.06
- LogP: 3.44
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]NECA from human A3AR expressed in human HeLa cell membrane assessed as inhibition constant incubated for 180 mins by competitive binding assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL464859
- Preferred name: NECA
- Molecule type: Small molecule
- Molecular weight: 308.3
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 148.41
- LogP: -1.84
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6.2; units nM; pChEMBL 8.21

## Query Molecule B
- Canonical SMILES: Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
- Properties:
- ChEMBL ID: CHEMBL113142
- Preferred name: ZM-241385
- Molecule type: Small molecule
- Molecular weight: 337.34
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 127.39
- LogP: 1.72
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.06