jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-Deltorphin 2 from mouse Flag-tagged delta-opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)NCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL4127702
- Molecule type: Small molecule
- Molecular weight: 603.12
- Heavy atoms: 42
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 7
- TPSA: 238.54
- LogP: -0.39
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 346; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: CC(C)=Cc1ccccc1C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL4126322
- Molecule type: Small molecule
- Molecular weight: 622.77
- Heavy atoms: 45
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 7
- TPSA: 238.54
- LogP: 0.38
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Protein cereblon/Phosphodiesterase 6D
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL43452
- Preferred name: POMALIDOMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 273.25
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.57
- LogP: -0.33
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.54

## 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: Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)nc(C)c3c2C)cc1
- Properties:
- ChEMBL ID: CHEMBL4644891
- Molecule type: Unknown
- Molecular weight: 736.87
- Heavy atoms: 54
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 168.6
- LogP: 4.6
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity towards human 5-hydroxytryptamine 2C receptor expressed in HEK293 cells was determined using [3H]mesulergine as radioligand
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 2C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CCc2cc(F)cc3c(CCN)cn1c23
- Properties:
- ChEMBL ID: CHEMBL355474
- Molecule type: Small molecule
- Molecular weight: 232.3
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 30.95
- LogP: 2.79
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.85

## 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 Ki; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: NCCc1cn2c3c(cccc13)CCC2
- Properties:
- ChEMBL ID: CHEMBL171774
- Molecule type: Small molecule
- Molecular weight: 200.28
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 30.95
- LogP: 2.09
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 7.39
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: ECV-304
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCn1cc(C(=O)NC(C(=O)NC2CCCCC2)c2ccccc2)c(=O)c2ccc(Cl)nc21
- Properties:
- ChEMBL ID: CHEMBL549304
- Molecule type: Small molecule
- Molecular weight: 476.96
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.09
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1910840
- Preferred name: KALOPANAXSAPONIN B
- Molecule type: Small molecule
- Molecular weight: 1221.39
- Heavy atoms: 85
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 26
- TPSA: 412.82
- LogP: -2.54
- Rotatable bonds: 13
- Ring count: 10
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytostatic activity against thymidine kinase-deficient human CEM cells assessed as inhibition of cell proliferation after 48 hrs by Coulter counter analysis
- 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](F)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)N[C@@H](C)C(=O)OCC(C)(C)C)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL3260474
- Molecule type: Small molecule
- Molecular weight: 606.63
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 167.05
- LogP: 2.73
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 43000; units nM; pChEMBL 4.37

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](F)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC3CCCCC3)Oc3cccc4ccccc34)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL3260469
- Molecule type: Small molecule
- Molecular weight: 603.58
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 137.95
- LogP: 4.68
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of hypoxia-induced HIF-1 activation in human T47D cells at 0.1 to 1000 nM by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CC/C=C\Cc1csc(C(C)(C)[C@H](O)C/C=C/C(O)(CO)CCNC(=O)OC)n1
- Properties:
- ChEMBL ID: CHEMBL1254306
- Molecule type: Small molecule
- Molecular weight: 438.59
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 111.91
- LogP: 2.87
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.35

## 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: C=CC/C=C\Cc1csc(C(C)(C)[C@H](O)C/C=C\C(=C)CCNC(=O)OC)n1
- Properties:
- ChEMBL ID: CHEMBL490508
- Preferred name: MYCOTHIAZOLE
- Molecule type: Small molecule
- Molecular weight: 404.58
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.45
- LogP: 4.71
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity at CRBN/SIRT2 in human BT549 cells assessed as SIRT2 degradation at 5 to 10 uM after 48 hrs by immunoblot analysis
- Assay organism: Homo sapiens
- Assay cell type: BT-549
- Target name: Protein cereblon/NAD-dependent protein deacetylase sirtuin-2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4762508
- Molecule type: Unknown
- Molecular weight: 951.24
- Heavy atoms: 67
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 202.73
- LogP: 6.87
- Rotatable bonds: 37
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.03

## 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: CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)CCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4798823
- Molecule type: Unknown
- Molecular weight: 863.14
- Heavy atoms: 61
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 184.27
- LogP: 6.83
- Rotatable bonds: 31
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Akt phosphorylation in human BxPC3 cells by Western blotting
- Assay organism: Homo sapiens
- Assay cell type: BXPC-3
- Target name: RAC-alpha serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
- Properties:
- ChEMBL ID: CHEMBL286737
- Molecule type: Small molecule
- Molecular weight: 256.31
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.97
- LogP: 0.92
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
- Properties:
- ChEMBL ID: CHEMBL595582
- Molecule type: Small molecule
- Molecular weight: 410.57
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.05
- LogP: 4.42
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CDK4/cyclin D1
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 4/cyclin D1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C2=C(c3cn(COc4ccccc4)c4ccccc34)CNC2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL488811
- Molecule type: Small molecule
- Molecular weight: 470.53
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 70.95
- LogP: 4.74
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44000; units nM; pChEMBL 4.36

## Query Molecule B
- Canonical SMILES: COc1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL509435
- Molecule type: Small molecule
- Molecular weight: 378.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.72
- LogP: 3.24
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell growth after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1N/C(=N/c2nc3cc(-c4ccc(Cl)cc4)sc3s2)S/C1=C/c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL3808579
- Molecule type: Small molecule
- Molecular weight: 471.99
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 54.35
- LogP: 6.71
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24700; units nM; pChEMBL 4.61

## Query Molecule B
- Canonical SMILES: O=C1CS/C(=N\c2nc3cc(-c4ccc(Cl)cc4)sc3s2)N1
- Properties:
- ChEMBL ID: CHEMBL3809741
- Molecule type: Small molecule
- Molecular weight: 365.89
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 54.35
- LogP: 4.53
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-inflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced NO production preincubated for 1 hr followed by LPS-stimulation and measured after 18 hrs by Griess reagent-based assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL444941
- Preferred name: HEDERACOLCHISIDE A1
- Molecule type: Small molecule
- Molecular weight: 897.11
- Heavy atoms: 63
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 15
- TPSA: 254.52
- LogP: 2.37
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 590; units nM; pChEMBL 6.23

## Query Molecule B
- Canonical SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
- Properties:
- ChEMBL ID: CHEMBL384467
- Preferred name: DEXAMETHASONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 392.47
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 1.9
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human matrix metalloprotease-2
- Target name: 72 kDa type IV collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)C(=O)Nc1n[nH]c(=S)s1
- Properties:
- ChEMBL ID: CHEMBL3142588
- Molecule type: Small molecule
- Molecular weight: 491.62
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 133.05
- LogP: 2.23
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 18000; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)Nc2n[nH]c(=S)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL3142605
- Molecule type: Small molecule
- Molecular weight: 548.67
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 162.15
- LogP: 2.25
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Baculoviral IAP repeat-containing protein 3/Mucosa-associated lymphoid tissue lymphoma translocation protein 1
- Target type: CHIMERIC PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1COC[C@H](C)N1c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12
- Properties:
- ChEMBL ID: CHEMBL4796225
- Molecule type: Unknown
- Molecular weight: 469.86
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.68
- LogP: 4.05
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: CC(C)c1c(NC(=O)Nc2ccc(-n3cc(CN)cn3)c(Cl)c2)cnc2cc(Cl)nn12
- Properties:
- ChEMBL ID: CHEMBL3806299
- Molecule type: Small molecule
- Molecular weight: 459.34
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 115.16
- LogP: 4.45
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 9.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CO[C@@]12CC[C@H](N[C@@H](C)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
- Properties:
- ChEMBL ID: CHEMBL4782642
- Molecule type: Unknown
- Molecular weight: 388.46
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.26
- LogP: 1.26
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.72

## 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 26.9; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: CO[C@@]12CC[C@H](N[C@H](C)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
- Properties:
- ChEMBL ID: CHEMBL4777389
- Molecule type: Unknown
- Molecular weight: 388.46
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.26
- LogP: 1.26
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VPARP
- Target name: Protein mono-ADP-ribosyltransferase PARP4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NCC2c3c(cccc31)CCN2C(=O)Cc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL595018
- Molecule type: Small molecule
- Molecular weight: 307.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.3
- LogP: 1.49
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 440; units nM; pChEMBL 6.36

## Query Molecule B
- Canonical SMILES: O=C1NCC2c3c(cccc31)CCN2C(=O)CCc1cnccn1
- Properties:
- ChEMBL ID: CHEMBL609002
- Molecule type: Small molecule
- Molecular weight: 322.37
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.19
- LogP: 1.28
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.18