jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of 125I-sauvagine from CRF1 receptor in human IMR-32 cells
- Assay organism: Homo sapiens
- Assay cell type: IMR-32
- Target name: Corticotropin-releasing factor receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCN(CC)c1nc(C)nc2c(-c3ccc(Cl)cc3Cl)n(C)nc12
- Properties:
- ChEMBL ID: CHEMBL303380
- Molecule type: Small molecule
- Molecular weight: 392.33
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.84
- LogP: 5.27
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CCCN(CCC)c1nc(C)nc2c(-c3ccc(Cl)cc3Cl)n(C)nc12
- Properties:
- ChEMBL ID: CHEMBL293228
- Molecule type: Small molecule
- Molecular weight: 392.33
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.84
- LogP: 5.27
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MOLM-13 cells assessed as reduction in cell viability measured after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: MOLM-13
- Target name: MOLM-13
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(-c2cc(N(C)Cc3ccc4c(c3)OCO4)nc(N)n2)c1
- Properties:
- ChEMBL ID: CHEMBL5593850
- Molecular weight: 364.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 82.73
- LogP: 3.1
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: COc1cccc(-c2cc(NCc3ccc4[nH]ccc4c3)nc(N)n2)c1
- Properties:
- ChEMBL ID: CHEMBL5569351
- Molecular weight: 345.41
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 88.85
- LogP: 3.83
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against matrix metalloprotease 13
- Target name: Collagenase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Oc2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL184501
- Molecule type: Small molecule
- Molecular weight: 407.44
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 122.16
- LogP: 1.59
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: Cc1ccc(COc2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL184522
- Molecule type: Small molecule
- Molecular weight: 435.5
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 122.16
- LogP: 1.68
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus subtilis ATCC 6633 by disk inhibition zone method
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: CCCC[C@H]1ON(C(=O)CCC2=CCOC2=O)N=C(C)O[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2332419
- Molecule type: Small molecule
- Molecular weight: 326.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.66
- LogP: 1.25
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.74

## 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: CCCC/C=C/N(NC(C)=O)C(=O)CO
- Properties:
- ChEMBL ID: CHEMBL2332420
- Preferred name: GERALCIN E
- Molecule type: Small molecule
- Molecular weight: 214.26
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.64
- LogP: 0.56
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Scedosporium boydii FMR 6694 infected in immunosuppressed OF1 mouse assessed as prolonged survival of mouse at 20 mg/kg, po BID administered 24 hrs postinfection for 10 days measured after 20 days
- Assay organism: Scedosporium boydii
- Target name: Scedosporium boydii
- Target type: ORGANISM
- Target organism: Scedosporium boydii

## Reference Molecule A
- Canonical SMILES: C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL638
- Preferred name: VORICONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 349.32
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.72
- LogP: 2.18
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.76

## 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: CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL1397
- Preferred name: POSACONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 700.79
- Heavy atoms: 51
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 115.7
- LogP: 4.57
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGFR L858R mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(Cl)cc4)nc32)cc1
- Properties:
- ChEMBL ID: CHEMBL2437457
- Molecule type: Small molecule
- Molecular weight: 418.84
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.8
- LogP: 3.7
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## 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 496; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
- Properties:
- ChEMBL ID: CHEMBL2437462
- Molecule type: Small molecule
- Molecular weight: 482.55
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 108.28
- LogP: 2.8
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 8.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from rat liver
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCc1ccc(Cc2cnc(N)nc2N)cc1CC
- Properties:
- ChEMBL ID: CHEMBL293013
- Molecule type: Small molecule
- Molecular weight: 256.35
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.82
- LogP: 2.36
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 59000; units nM; pChEMBL 4.23

## Query Molecule B
- Canonical SMILES: CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1CC
- Properties:
- ChEMBL ID: CHEMBL57582
- Molecule type: Small molecule
- Molecular weight: 284.41
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.82
- LogP: 2.92
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at GPR35 in human U2OS cells assessed as induction of beta-arrestin translocation at 10 uM after 5 hrs by beta-lactamase reporter gene assay in presence of GPR35 antagonist ML-145
- Assay organism: Homo sapiens
- Assay cell type: U2OS
- Target name: G-protein coupled receptor 35
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1cc(C(=C(Cl)Cl)c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
- Properties:
- ChEMBL ID: CHEMBL3347474
- Molecule type: Small molecule
- Molecular weight: 461.13
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 213.02
- LogP: 3.93
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## 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: CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL28079
- Preferred name: ZAPRINAST
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 271.28
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.55
- LogP: 1.5
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at rat mGluR4 expressed in HEK293 cells assessed as induction of inositol phosphate production by HTRF assay
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Metabotropic glutamate receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NC1(C(=O)O)CC1(F)CP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3427499
- Molecule type: Small molecule
- Molecular weight: 213.1
- Heavy atoms: 13
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 120.85
- LogP: -0.94
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 300; units nM; pChEMBL 6.52
- type EC50; relation =; value 11390; units nM; pChEMBL 4.94
- type EC50; relation =; value 120; units nM; pChEMBL 6.92
- 2 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: N[C@@H](CCP(=O)(O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL33567
- Molecule type: Small molecule
- Molecular weight: 183.1
- Heavy atoms: 11
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 120.85
- LogP: -1.03
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3K gamma in mouse RAW264.7 cells incubated for 2 hrs by Western blot analysis
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3039502
- Preferred name: DUVELISIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 416.87
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.49
- LogP: 4.48
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 51; units nM; pChEMBL 7.29

## Query Molecule B
- Canonical SMILES: COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5c(F)cccc5F)n4)cc3n2)cnc1OC
- Properties:
- ChEMBL ID: CHEMBL5639826
- Molecular weight: 517.5
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 115.56
- LogP: 4.16
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PC-3 cells assessed as inhibition of cell growth incubated for 48 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: Nc1ccccc1NC(=O)CCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5633366
- Molecular weight: 432.46
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 151.46
- LogP: 1.91
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2690; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: Nc1ccccc1NC(=O)CCCCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5632156
- Molecular weight: 474.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 151.46
- LogP: 3.08
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro growth inhibition of human synovial cells (hSC)
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1nc(N)c2nc(CN3CCSc4cc(C(=O)NC(CCC(=O)O)C(=O)O)ccc43)cnc2n1
- Properties:
- ChEMBL ID: CHEMBL13170
- Molecule type: Small molecule
- Molecular weight: 498.53
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 210.54
- LogP: 0.74
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: Nc1nc(N)c2nc(CN3CCSc4cc(C(=O)NC(CCCC(=O)O)C(=O)O)ccc43)cnc2n1
- Properties:
- ChEMBL ID: CHEMBL273608
- Molecule type: Small molecule
- Molecular weight: 512.55
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 210.54
- LogP: 1.13
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human lipid sensing CB2 receptor expressed in CHO cells assessed as increase in calcium flux by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [O-][n+]1cc(O)cc(CCCc2ccc(Cl)c(C(F)(F)F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5395893
- Molecular weight: 331.72
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 47.17
- LogP: 3.87
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.68

## 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: [O-][n+]1cc(O)cc(CCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5404956
- Molecular weight: 365.27
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 47.17
- LogP: 4.24
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of total PP2Ac level in C57BL/6JRccHsd mouse brain at 10 mg/kg, ip measured after 45 mins by Western blot analysis
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL189620
- Molecule type: Small molecule
- Molecular weight: 339.44
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 64.41
- LogP: 2.51
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.83

## 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: Cc1nc(CCCc2ccccc2)oc1N1CCC[C@H]1C#N
- Properties:
- ChEMBL ID: CHEMBL5424208
- Molecular weight: 295.39
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.06
- LogP: 3.65
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human UACC62 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: UACC-62
- Target name: UACC-62
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL1915475
- Molecule type: Small molecule
- Molecular weight: 472.53
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 124.67
- LogP: 3.77
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 161; units nM; pChEMBL 6.79

## Query Molecule B
- Canonical SMILES: O=C(NCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1915474
- Molecule type: Small molecule
- Molecular weight: 456.53
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 104.44
- LogP: 4.07
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.68