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: Compound is evaluated for binding affinity towards Histamine H1 receptor using [3H]pyrilamine in guinea pig lung
- Assay organism: Cavia porcellus
- Assay tissue: Lung
- Target name: Histamine H1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CC2CN3C(=O)Nc4ccccc4C3=N2)CC1
- Properties:
- ChEMBL ID: CHEMBL302021
- Molecule type: Small molecule
- Molecular weight: 391.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.41
- LogP: 2.49
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 961; units nM; pChEMBL 6.02

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL51433
- Molecule type: Small molecule
- Molecular weight: 380.45
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 70.57
- LogP: 1.52
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Affinity of [125I][D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells
- Assay cell type: HEK293
- Target name: Neuromedin-B receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)c1cccc(NC(=O)NC2(C(=O)NCC3(c4ccccn4)CCCCC3)CCc3[nH]c4ccccc4c3C2)c1
- Properties:
- ChEMBL ID: CHEMBL105543
- Molecule type: Small molecule
- Molecular weight: 563.7
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 115.98
- LogP: 5.83
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2270; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: Cc1cccc(C)c1NC(=O)NC1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3ccccc3c2C1
- Properties:
- ChEMBL ID: CHEMBL319705
- Molecule type: Small molecule
- Molecular weight: 549.72
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 98.91
- LogP: 6.25
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to wild-type human full length NNMT expressed in Escherichia coli BL21(DE3)-codonplus-RIL cells by isothermal titration calorimetry
- Assay organism: Homo sapiens
- Target name: Nicotinamide N-methyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cccc(CN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
- Properties:
- ChEMBL ID: CHEMBL4520769
- Molecule type: Unknown
- Molecular weight: 500.52
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 228.96
- LogP: -1.57
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 36000; units nM; pChEMBL 4.44

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2ccc3ccccc3c2)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4454921
- Molecule type: Unknown
- Molecular weight: 507.55
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 185.87
- LogP: 0.49
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human PBMC assessed as reduction in cell viability after 24 hrs by cell-titer 96 aqueous one solution reagent-based assay
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: PBMC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(C)c1-c1cc(N)c2ncn(Cc3ccccc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4244412
- Molecule type: Small molecule
- Molecular weight: 318.38
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.87
- LogP: 3.94
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.58

## 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: Cc1noc(C)c1-c1cc(N)c2ncn(Cc3ccc(C4CO4)cc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4241205
- Molecule type: Small molecule
- Molecular weight: 360.42
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.4
- LogP: 4.01
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Aspergillus flavus at 5 to 10 ug/spot after 2 to 3 days
- Assay organism: Aspergillus flavus
- Target name: Aspergillus flavus
- Target type: ORGANISM
- Target organism: Aspergillus flavus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3[C@@H](O)C[C@]12O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL506580
- Molecule type: Small molecule
- Molecular weight: 584.79
- Heavy atoms: 41
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 160.07
- LogP: 1.96
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.24

## 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)[C@H](/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3[C@@H](O)C[C@]12O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL448566
- Molecule type: Small molecule
- Molecular weight: 582.78
- Heavy atoms: 41
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 160.07
- LogP: 1.74
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant TCPTP after 30 mins by spectrophotometry
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc(C[C@H]2NC(=O)CN(CCCCOc3cccc(O)c3C(=O)OC)C2=O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1241315
- Preferred name: OXALYLAMINOBENZOIC ACID
- Molecule type: Small molecule
- Molecular weight: 661.66
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 200.08
- LogP: 2.92
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 65; units nM; pChEMBL 7.19

## Query Molecule B
- Canonical SMILES: O=Cc1coc2cc(-c3ccc(-c4ccccc4)cc3)ccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL559311
- Preferred name: FORMYLCHROMONE
- Molecule type: Small molecule
- Molecular weight: 326.35
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.28
- LogP: 4.94
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.29
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: SKM-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(-c2ccc(=O)n(Cc3ccc(C(=O)Nc4ccccc4N)cc3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL5440138
- Molecular weight: 426.48
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.24
- LogP: 3.8
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 188; units nM; pChEMBL 6.73

## Query Molecule B
- Canonical SMILES: CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3C(C)(C)C)cn(C)c(=O)c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4452861
- Molecule type: Unknown
- Molecular weight: 549.69
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 110.26
- LogP: 5.48
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Streptococcus sanguinis NCTC 9811 at 50 ug/ml after 20 hrs by disk diffusion method
- Assay organism: Streptococcus sanguinis
- Target name: Streptococcus sanguinis
- Target type: ORGANISM
- Target organism: Streptococcus sanguinis

## Reference Molecule A
- Canonical SMILES: Oc1ccc([C@H]2c3c(O)cc(O)cc3[C@H]3c4c(ccc(O)c4O[C@@H]3c3ccc(O)cc3)[C@H]2c2cc(/C=C/c3cc(O)cc4c3[C@H](c3cc(O)cc(O)c3)[C@@H](c3ccc(O)cc3)O4)ccc2O)cc1
- Properties:
- ChEMBL ID: CHEMBL601292
- Molecule type: Small molecule
- Molecular weight: 906.94
- Heavy atoms: 68
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 12
- TPSA: 220.76
- LogP: 10.72
- Rotatable bonds: 7
- Ring count: 11
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.07

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: Oc1ccc(C2[C@H]3c4cc(O)cc(O)c4[C@@H](c4ccc(O)cc4)[C@@H]2c2cc(O)cc(O)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL605761
- Molecule type: Small molecule
- Molecular weight: 454.48
- Heavy atoms: 34
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 121.38
- LogP: 5.08
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ATG4B (unknown origin) using N-(His)6-LC3B(L123C)Biotin as substrate preincubated for 30 mins and measured after 1 hr by AlphaScreen method
- Assay organism: Homo sapiens
- Target name: Cysteine protease ATG4B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCCC(O)CNc1cc2c3c(cccc3c1)NC2=O
- Properties:
- ChEMBL ID: CHEMBL4449734
- Molecule type: Unknown
- Molecular weight: 282.34
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 61.36
- LogP: 3.14
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)c2cc(NCC(O)CCl)cc3cccc1c23
- Properties:
- ChEMBL ID: CHEMBL4444529
- Molecule type: Unknown
- Molecular weight: 304.73
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.43
- LogP: 1.73
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PAF
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CS[C@]1(CO)C(=O)N2[C@H]3C(=CC=C[C@@H]3O)C[C@@]2(SC)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL1088981
- Preferred name: BIS(DETHIO)BIS(METHYLTHIO)GLIOTOXIN
- Molecule type: Small molecule
- Molecular weight: 356.47
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 81.08
- LogP: 0.03
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8400; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3
- Properties:
- ChEMBL ID: CHEMBL331627
- Preferred name: GLIOTOXIN
- Molecule type: Small molecule
- Molecular weight: 326.4
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 81.08
- LogP: -0.3
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for the effective concentration required to inhibit HBV in HepG2.2.15 human liver cells
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL141
- Preferred name: LAMIVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 229.26
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.37
- LogP: -0.59
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: C=C1[C@@H](CO)[C@H](O)C[C@H]1n1cnc2c(O)nc(N)nc21
- Properties:
- ChEMBL ID: CHEMBL440792
- Molecule type: Small molecule
- Molecular weight: 277.28
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.31
- LogP: -0.42
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of biotinylated phosphatidylinositol-3,4,5-phosphate from mouse AKT1 PH domain by surface plasmon resonance competitive binding assay
- Assay organism: Mus musculus
- Target name: RAC-alpha serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
- Properties:
- ChEMBL ID: CHEMBL1685050
- Molecule type: Small molecule
- Molecular weight: 465.73
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.95
- LogP: 7.36
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7600; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: O=S(=O)(Nc1nncs1)c1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1685059
- Molecule type: Small molecule
- Molecular weight: 317.4
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.95
- LogP: 3.01
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against human cannabinoid receptor by using radioligand ([3H]CP-55940) assay.
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21
- Properties:
- ChEMBL ID: CHEMBL2218896
- Preferred name: NABILONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 372.55
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 6.26
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.19; units nM; pChEMBL 8.66

## Query Molecule B
- Canonical SMILES: CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL56799
- Molecule type: Small molecule
- Molecular weight: 324.51
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 6.92
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in SCID mouse xenografted with human A549 cells assessed as changes in body weight at 5 mg/kg, iv administered twice a week for 15 days
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CSCO[C@H]1C(=O)[C@]2(C)[C@@H](OCSC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C
- Properties:
- ChEMBL ID: CHEMBL4863827
- Molecule type: Unknown
- Molecular weight: 928.13
- Heavy atoms: 64
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 16
- TPSA: 202.45
- LogP: 5.95
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.09

## 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: CSCO[C@H]1C(=O)[C@]2(C)[C@@H](OCSC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C2(C)C
- Properties:
- ChEMBL ID: CHEMBL4860277
- Molecule type: Unknown
- Molecular weight: 906.13
- Heavy atoms: 62
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 16
- TPSA: 202.45
- LogP: 5.54
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human cloned adrenergic alpha-1b receptor
- Assay organism: Homo sapiens
- Target name: Alpha-1B adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCC(c4ccccc4OCC(F)F)CC3)CC2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL228607
- Molecule type: Small molecule
- Molecular weight: 538.66
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.1
- LogP: 4.82
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 681; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccc4OCC(F)(F)F)CC3)CC2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL228334
- Molecule type: Small molecule
- Molecular weight: 556.65
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.1
- LogP: 5.11
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.91