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 [3H]CP55940 from human cannabinoid CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2C[C@@H](C)CC1
- Properties:
- ChEMBL ID: CHEMBL3329945
- Molecule type: Small molecule
- Molecular weight: 314.47
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 5.87
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL465
- Preferred name: DRONABINOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 314.47
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 5.74
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SF-268 cells assessed as inhibition of cell growth incubated for 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SF-268
- Target name: SF-268
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)[C@H]2CSC3=C(C(=O)c4ccccc4C3=O)N2C[C@@H]1CO
- Properties:
- ChEMBL ID: CHEMBL5556697
- Molecular weight: 344.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.92
- LogP: 0.53
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17010; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: CN1C(=O)[C@@]23CSC4=C(C(=O)c5ccccc5C4=O)N2C[C@@H]1CO3
- Properties:
- ChEMBL ID: CHEMBL5527942
- Molecular weight: 342.38
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 66.92
- LogP: 0.89
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: TRP selectivity screen (TRPC6)
- Assay organism: Homo sapiens
- Target name: Short transient receptor potential channel 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N[C@@H]2CCCC[C@]2(O)C(F)(F)F)ccc1F
- Properties:
- ChEMBL ID: CHEMBL4555711
- Preferred name: BAY-9897
- Molecule type: Unknown
- Molecular weight: 307.29
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 3.48
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.84

## 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; relation >; value 30000; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: O[C@]1(C(F)(F)F)CCCC[C@H]1Nc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4514203
- Preferred name: BAY-390
- Molecule type: Unknown
- Molecular weight: 277.26
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 32.26
- LogP: 3.47
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Varicella zoster virus
- Assay organism: Human alphaherpesvirus 3
- Target name: Human alphaherpesvirus 3
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 3

## Reference Molecule A
- Canonical SMILES: O=c1ccn(C/C=C/c2ccccc2)c(=O)n1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2337191
- Molecule type: Small molecule
- Molecular weight: 318.38
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 44
- LogP: 2.77
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.73

## 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=c1ccn(CCOc2ccc(Cl)cc2)c(=O)n1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2337175
- Molecule type: Small molecule
- Molecular weight: 356.81
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 53.23
- LogP: 2.79
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Ezrin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCNC2=CC(=O)c3cccnc3C2=O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3104727
- Molecule type: Small molecule
- Molecular weight: 338.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.52
- LogP: 2.19
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.87

## 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=C1C=C(NCCc2cccc(Cl)c2)C(=O)c2ncccc21
- Properties:
- ChEMBL ID: CHEMBL3104720
- Molecule type: Small molecule
- Molecular weight: 312.76
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.06
- LogP: 2.83
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC5 (unknown origin) incubated for 30 mins in presence of BSA and DTT by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSSCC/C=C/[C@@H]2CC(=O)NCc3nc(cs3)C3=N[C@@](C)(CS3)C(=O)N[C@@H](C(C)C)C(=O)O2)OC1=O
- Properties:
- ChEMBL ID: CHEMBL3329621
- Molecule type: Small molecule
- Molecular weight: 991.34
- Heavy atoms: 64
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 18
- TPSA: 219.5
- LogP: 5.22
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.1

## 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: CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSSC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL3329622
- Molecule type: Small molecule
- Molecular weight: 772.05
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 174.38
- LogP: 5.03
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at PPARgamma ligand binding domain (unknown origin) using fluormone Pan-PPAR green tracer by TR-FRET assay based competitive ligand binding method
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL121
- Preferred name: ROSIGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.53
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 27.11; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2
- Properties:
- ChEMBL ID: CHEMBL1551302
- Preferred name: BAVACHININ A
- Molecule type: Small molecule
- Molecular weight: 338.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 4.62
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JNK-mediated GST tagged c-Jun phosphorylation in human Jurkat T cells compound treated for 30 mins prior anisomycin stimulation measured after 40 mins by fluorescence spectrophotometry
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: c-Jun N-terminal kinase, JNK
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(O)[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL1950297
- Molecule type: Small molecule
- Molecular weight: 470.57
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.89
- LogP: 5.7
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: O[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL1950295
- Molecule type: Small molecule
- Molecular weight: 444.49
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 97.12
- LogP: 3.92
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Serine/threonine-protein kinase SIK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL1289926
- Preferred name: AXITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 386.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 4.64
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2100; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: CCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)c(=O)n(C[C@H]3CCCO3)c2n1
- Properties:
- ChEMBL ID: CHEMBL5415503
- Molecular weight: 727.79
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 113.85
- LogP: 6.8
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against site directed resistant isolate HIV-1 K101E in CEM cells
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46; units nM; pChEMBL 7.34

## Query Molecule B
- Canonical SMILES: CCOC(=O)CCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1
- Properties:
- ChEMBL ID: CHEMBL340869
- Molecule type: Small molecule
- Molecular weight: 628.31
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 97.36
- LogP: 5.97
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Aspergillus niger at 75 ug/ml after 48 hrs by agar well diffusion method
- Assay organism: Aspergillus niger
- Target name: Aspergillus niger
- Target type: ORGANISM
- Target organism: Aspergillus niger

## Reference Molecule A
- Canonical SMILES: Cc1cccc2nc(N/N=C/c3ccc(O)cc3Br)sc12
- Properties:
- ChEMBL ID: CHEMBL4062585
- Molecule type: Small molecule
- Molecular weight: 362.25
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 57.51
- LogP: 4.52
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.53

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: CC/C=N/Nc1nc2cccc(C)c2s1
- Properties:
- ChEMBL ID: CHEMBL4080896
- Molecule type: Small molecule
- Molecular weight: 219.31
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.28
- LogP: 3.41
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of P-gp-mediated multidrug-resistance in human KBVIN cells assessed as increase of paclitaxel-induced cell survival rate at 10 uM after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: KBVIN
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(COC(=O)c2ccc3c(c2)OCO3)c(-c2c(COC(=O)c3ccc4c(c3)OCO4)cc(OC)c3c2OCO3)c2c1OCO2
- Properties:
- ChEMBL ID: CHEMBL2088081
- Molecule type: Small molecule
- Molecular weight: 658.57
- Heavy atoms: 48
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 14
- TPSA: 144.9
- LogP: 5
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.22

## 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: COc1c(Br)c(CO)c(-c2c3c(c(OC)c(Br)c2C(=O)O)OCO3)c2c1OCO2
- Properties:
- ChEMBL ID: CHEMBL2088088
- Molecule type: Small molecule
- Molecular weight: 534.11
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 112.91
- LogP: 3.54
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IDO1 in IFNgamma-stimulated human A375 cells assessed as reduction in L-Kyn level measured after 48 hrs by HPLC analysis
- 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=C(NCc1cccc(Cn2cnc3ccccc32)c1)c1cc2cc(O)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4439258
- Molecule type: Unknown
- Molecular weight: 396.45
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 82.94
- LogP: 4.2
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 781; units nM; pChEMBL 6.11

## Query Molecule B
- Canonical SMILES: O=C(NCc1cccc(Cn2cnc3ccccc32)c1)c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL4466117
- Molecule type: Unknown
- Molecular weight: 420.31
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 4.78
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in ICR mouse assessed as effect on spleen morphology at 100 uM, iv measured after 24 hrs by H and E staining based light microscopic analysis
- Assay organism: Mus musculus
- Assay tissue: Spleen
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ccc2c(-c3ccccc3C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)c3ccc(=[N+](CC)CC)cc-3oc2c1
- Properties:
- ChEMBL ID: CHEMBL4855781
- Molecule type: Unknown
- Molecular weight: 2344.18
- Heavy atoms: 167
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 26
- TPSA: 713.3
- LogP: 5.66
- Rotatable bonds: 83
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.7
- QED: 0.01

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H]3C
- Properties:
- ChEMBL ID: CHEMBL4850435
- Molecule type: Unknown
- Molecular weight: 2435.27
- Heavy atoms: 174
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 27
- TPSA: 768.34
- LogP: 7.5
- Rotatable bonds: 81
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Radioligand binding assay (NPY2R, SMS-KAN cells)
- Assay organism: Homo sapiens
- Assay cell type: SMS-KAN
- Target name: Neuropeptide Y receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1774204
- Molecule type: Small molecule
- Molecular weight: 529.65
- Heavy atoms: 39
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 4
- TPSA: 175.22
- LogP: 2.05
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.1

## 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; relation >; value 10000; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5315638
- Molecular weight: 529.65
- Heavy atoms: 39
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 4
- TPSA: 175.22
- LogP: 2.05
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0