jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was tested for the inhibitory activity against mouse macrophage RAW 264.7 cells at the concentration of 50 uM; Inactive
- Assay organism: Mus musculus
- Assay cell type: RAW
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=CC(C)(C)c1c2c(c(O)c3ccc(=O)oc13)C=CC(C)(C)O2
- Properties:
- ChEMBL ID: CHEMBL158309
- Preferred name: NORDENTATIN
- Molecule type: Small molecule
- Molecular weight: 312.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 4.15
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.67

## 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)=CCc1c(O)ccc2ccc(=O)oc12
- Properties:
- ChEMBL ID: CHEMBL350475
- Preferred name: OSTHENOL
- Molecule type: Small molecule
- Molecular weight: 230.26
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 3.01
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human LOXIMVI cells at 10 uM after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: LOX IMVI
- Target name: LOX IMVI
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccccc2)C(c2ccc(SC)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL2324796
- Molecule type: Small molecule
- Molecular weight: 506.61
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 89.18
- LogP: 5.06
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.27

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccccc2)C(c2ccc(C)o2)C1
- Properties:
- ChEMBL ID: CHEMBL2324791
- Molecule type: Small molecule
- Molecular weight: 464.5
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 102.32
- LogP: 4.24
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against estradiol-stimulated human MCF7 cells expressing ERalpha at 25 uM after 6 days by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@@H]1C[C@H]1[C@@H](N)c1ccc(-c2ccc(O)cc2)cc1F.Cl
- Properties:
- ChEMBL ID: CHEMBL498082
- Molecule type: Small molecule
- Molecular weight: 349.88
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 46.25
- LogP: 5.45
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.73

## 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: CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c1ccccc1)c1ccc(-c2ccc(O)cc2)cc1F
- Properties:
- ChEMBL ID: CHEMBL496881
- Molecule type: Small molecule
- Molecular weight: 417.52
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 6.5
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Analgesic activity in rat assessed as reversal of complete Freund's adjuvant-induced hypersensitivity at 10 mg/kg
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(-n2nc3c(N4CC(OC)C4)nnc(C)c3c2C)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL1801192
- Molecule type: Small molecule
- Molecular weight: 371.42
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.3
- LogP: 2.81
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.69

## 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)C[C@H](CN)CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1059
- Preferred name: PREGABALIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 159.23
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 63.32
- LogP: 1.08
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of GSK-3beta in HEK293 cells assessed as suppression of TCF/beta-catenin transcriptional activity after 24 hrs by SuperTOPFlash reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Glycogen synthase kinase-3 beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@H]3COC(=O)C3)[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL1774404
- Molecule type: Small molecule
- Molecular weight: 454.61
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.67
- LogP: 5.04
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: O=c1ccc2nccc3c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4n1c23
- Properties:
- ChEMBL ID: CHEMBL3120496
- Molecule type: Small molecule
- Molecular weight: 398.37
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 133.75
- LogP: -0.38
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CCL2 in human THP1 cells assessed as reduction of cell migration at 100 uM after 3 hrs
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: C-C motif chemokine 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3219175
- Molecule type: Small molecule
- Molecular weight: 262.28
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 0.86
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.86

## 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: O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL512845
- Molecule type: Small molecule
- Molecular weight: 244.29
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 0.72
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: 11-beta-hydroxysteroid dehydrogenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(-c2ccc(NC(=O)c3cnccn3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
- Properties:
- ChEMBL ID: CHEMBL1760690
- Molecule type: Small molecule
- Molecular weight: 479.37
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.59
- LogP: 5.3
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.6; units nM; pChEMBL 8.59

## Query Molecule B
- Canonical SMILES: Cn1c(-c2ccc(-c3cnccn3)cc2C(N)=O)nnc1C1(c2ccc(Cl)cc2)CCC1
- Properties:
- ChEMBL ID: CHEMBL1760807
- Molecule type: Small molecule
- Molecular weight: 444.93
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 99.58
- LogP: 4.16
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to PTGES2 in human A549 cells lysates grown on SILAC media at 10 uM incubated for 1 hr by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Prostaglandin E synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCO/N=C1\C=CC[C@]2(O)[C@H]3O[C@H]3[C@H]3[C@@H]4CC[C@H]([C@@](C)(O)[C@H]5CC(C)=C(C)C(=O)O5)[C@@]4(C)CC[C@@H]3[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL4471371
- Molecule type: Unknown
- Molecular weight: 523.67
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 100.88
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.19

## 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: C#CCOC(=O)/C(C)=C(C)\C=C\[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL4449005
- Molecule type: Unknown
- Molecular weight: 508.66
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.36
- LogP: 3.91
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in lung of BALB/c mouse xenografted with mouse 4T1 cells at 10 mg/kg, iv measured at 12 hrs post injection by by IVIS spectrum imaging
- Assay organism: Mus musculus
- Assay tissue: Lung
- Assay cell type: 4T1
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)c(C)c3C(C)OCCCCCC.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4244226
- Molecule type: Small molecule
- Molecular weight: 708.81
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 146.85
- LogP: 0.86
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.19

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5C(C)OCCCCCC)c(C)c4CCC(=O)[O-])C(CCC(=O)[O-])=C3C.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4241879
- Molecule type: Small molecule
- Molecular weight: 708.81
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 146.85
- LogP: 0.64
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human CCRF-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: Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL388340
- Molecule type: Small molecule
- Molecular weight: 463.45
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 191.26
- LogP: 1.48
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 215; units nM; pChEMBL 6.67

## Query Molecule B
- Canonical SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL34259
- Preferred name: METHOTREXATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.45
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 210.54
- LogP: 0.27
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 7.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of SirT1 in human ARN8 cells assessed as p53 activation at 20 uM by beta-galactosidase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: ARN8
- Target name: NAD-dependent protein deacetylase sirtuin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL1945261
- Molecule type: Small molecule
- Molecular weight: 449.02
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.47
- LogP: 4.21
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.42

## 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: CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL1945260
- Molecule type: Small molecule
- Molecular weight: 513.89
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.47
- LogP: 4.67
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Nav1.2 expressed in HEK293 cells at -120 mv holding potential measured after 5 mins by whole cell voltage clamp electrophysiological analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium channel protein type 2 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(-c2cc(N3CCCc4ccccc4C3)nc(N)n2)c1
- Properties:
- ChEMBL ID: CHEMBL5598304
- Molecular weight: 346.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.27
- LogP: 3.69
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.78

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11030; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: COc1cccc(-c2cc(N3CCCc4ccc(C)cc4C3)nc(N)n2)c1
- Properties:
- ChEMBL ID: CHEMBL5598329
- Molecular weight: 360.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.27
- LogP: 4
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Bromodomain adjacent to zinc finger domain protein 2B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncc(C(N)=S)[nH]1
- Properties:
- ChEMBL ID: CHEMBL3110248
- Molecule type: Small molecule
- Molecular weight: 141.2
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 54.7
- LogP: 0.35
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- 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 Activity; comment Active
- type Activity; comment Active
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC(=O)c1ccc(-n2ccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL528463
- Molecule type: Small molecule
- Molecular weight: 186.21
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.89
- LogP: 2.07
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonistic activity against mouse MC4R at 100 mM
- Assay organism: Mus musculus
- Target name: Melanocortin receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL567039
- Molecule type: Small molecule
- Molecular weight: 605.7
- Heavy atoms: 44
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 7
- TPSA: 241.2
- LogP: -0.26
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.06

## 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: N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCCc1ccc2c(c1)OCO2)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL569222
- Molecule type: Small molecule
- Molecular weight: 661.76
- Heavy atoms: 48
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 239.43
- LogP: 0.54
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at BCRP (unknown origin) expressed in MDCK cells assessed as interference with rhodamine-123 efflux at 200 nM
- Assay organism: Homo sapiens
- Assay cell type: MDCK
- Target name: Broad substrate specificity ATP-binding cassette transporter ABCG2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc(-c3nc(CN4CCc5cc(OC)c(OC)cc5C4)co3)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL2338110
- Molecule type: Small molecule
- Molecular weight: 430.5
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 56.96
- LogP: 5.08
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.43

## 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: COc1cc2c(cc1OC)CN(Cc1csc(-c3ccc4cc(Br)ccc4c3)n1)CC2
- Properties:
- ChEMBL ID: CHEMBL2331623
- Molecule type: Small molecule
- Molecular weight: 495.44
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 34.59
- LogP: 6.3
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0