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: Evaluated for inhibition of cholecystokinin type A receptor by displacing [125I]bolton hunter CCK-8 radioligand in the rat pancreas
- Target name: Cholecystokinin receptor type A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCP(=O)(O)O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL314178
- Molecule type: Small molecule
- Molecular weight: 650.71
- Heavy atoms: 46
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 169.85
- LogP: 4.56
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.16

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2700; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: CONC(=O)CCC(=O)N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL312894
- Molecule type: Small molecule
- Molecular weight: 643.79
- Heavy atoms: 47
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 150.65
- LogP: 4.45
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C19 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2C19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(-c2[nH]c(NCc3ccc(F)cc3F)nc2-c2ccc3[nH]ncc3c2)n1
- Properties:
- ChEMBL ID: CHEMBL5268868
- Molecular weight: 416.44
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.28
- LogP: 5.21
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3300; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: Cc1cccc(-c2[nH]c(NCc3ccc(Cl)cc3F)nc2-c2ccc3[nH]ncc3c2)n1
- Properties:
- ChEMBL ID: CHEMBL5275976
- Molecular weight: 432.89
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.28
- LogP: 5.73
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]BTCP from recombinant human DAT measured after 120 mins by scintillation counting analysis
- Assay organism: Homo sapiens
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCN(C([2H])([2H])[2H])C(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H]
- Properties:
- ChEMBL ID: CHEMBL5191141
- Molecular weight: 362.97
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 4.94
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4200; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: [2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCNC(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H]
- Properties:
- ChEMBL ID: CHEMBL5201983
- Molecular weight: 345.93
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 15.27
- LogP: 4.6
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to 14-3-3 zeta (unknown origin) by SPR analysis
- Assay organism: Homo sapiens
- Target name: 14-3-3 protein zeta/delta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1cccc(Cl)c1Cl)c1cc2c(s1)CCCC2
- Properties:
- ChEMBL ID: CHEMBL4643097
- Molecule type: Unknown
- Molecular weight: 353.27
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.46
- LogP: 4.7
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: O=C(N/N=C/c1cccc(Br)c1)c1cc2c(s1)CCCC2
- Properties:
- ChEMBL ID: CHEMBL4634488
- Molecule type: Unknown
- Molecular weight: 363.28
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.46
- LogP: 4.15
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Electrophysiological data on Xenopus oocytes, expressing homomeric Ionotropic glutamate receptor AMPA 4 (GluR4o)
- Assay organism: Xenopus laevis
- Assay cell type: Oocyte
- Target name: Glutamate receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](CC1=CCCCc2onc(O)c21)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL28472
- Molecule type: Small molecule
- Molecular weight: 238.24
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.58
- LogP: 0.9
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1onc(O)c1C[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL27130
- Molecule type: Small molecule
- Molecular weight: 228.25
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.58
- LogP: 0.63
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human A549 cells by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CCC2[C@@H](C)[C@@H](CCC(=O)NCc3ccccc3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4
- Properties:
- ChEMBL ID: CHEMBL585517
- Molecule type: Small molecule
- Molecular weight: 429.56
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.02
- LogP: 4.33
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5130; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: C[C@@H]1CCC2[C@@H](C)[C@@H](CCC(=O)NCCCN3CCN(CCCNC(=O)CC[C@H]4O[C@@H]5O[C@]6(C)CC[C@H]7[C@H](C)CCC([C@H]4C)[C@@]57OO6)CC3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4
- Properties:
- ChEMBL ID: CHEMBL569228
- Molecule type: Small molecule
- Molecular weight: 845.13
- Heavy atoms: 60
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 138.52
- LogP: 5.68
- Rotatable bonds: 14
- Ring count: 11
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain membranes after 120 mins by scintillation counting analysis
- 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: O=C(Cc1ccc(Cl)c(Cl)c1)N1CCOC2CN(Cc3ccccc3)CC(N3CCCC3)C21
- Properties:
- ChEMBL ID: CHEMBL4206082
- Molecule type: Small molecule
- Molecular weight: 488.46
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.02
- LogP: 4.11
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 260; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccc(Cl)c(Cl)c1)N1CCOC2CN(C3CCCC3)CC(N3CCCC3)C21
- Properties:
- ChEMBL ID: CHEMBL4218965
- Molecule type: Small molecule
- Molecular weight: 466.45
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.02
- LogP: 3.85
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A5 in lentiviral pLVX-TRE3G-ZsGreen1-CYP3A5 transduced wild type human AsPC1 cells overexpressing CYP3A5 assessed as decrease in 1-hydroxymidazolam formation using midazolam as substrate after 24 hrs by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay cell type: ASPC1
- Target name: Cytochrome P450 3A5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL157101
- Preferred name: KETOCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 531.44
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.06
- LogP: 4.21
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.46

## 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 439; units nM; pChEMBL 6.36

## Query Molecule B
- Canonical SMILES: CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL1159650
- Preferred name: CLOBETASOL PROPIONATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 466.98
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.67
- LogP: 4.1
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of soybean 5-LOX using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by microplate spectrophotometric analysis
- Assay organism: Glycine max
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](n2cc(CNC(=O)C(=O)c3cn(S(=O)(=O)c4ccc(C)cc4)c4ccccc34)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL5285584
- Molecular weight: 753.74
- Heavy atoms: 53
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 15
- TPSA: 230.38
- LogP: 1.53
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7460; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: CCc1ccc(-c2ccc(-n3cc(CNC(=O)C(=O)c4c[nH]c5ccccc45)nn3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5274140
- Molecular weight: 449.51
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.67
- LogP: 4.48
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Inositol hexakisphosphate kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCNc1nc(NCCc2c(C)[nH]c3ccccc23)nc2[nH]cnc12
- Properties:
- ChEMBL ID: CHEMBL4465245
- Molecule type: Unknown
- Molecular weight: 365.44
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 103.54
- LogP: 2.86
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1949.84; units nM; pChEMBL 5.71

## Query Molecule B
- Canonical SMILES: O=Cc1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL5597270
- Molecular weight: 391.25
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.29
- LogP: 4.41
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Mitotic arrest in A2780 cells bearing mouse after 22 hrs by phospho-Histone immunohistochemistry assay
- Assay organism: Mus musculus
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCN(C)CCC[C@@]1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(C)=O
- Properties:
- ChEMBL ID: CHEMBL240705
- Molecule type: Small molecule
- Molecular weight: 429.51
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 45.14
- LogP: 4.18
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCN(CCC[C@@]2(c3ccccc3)CC(c3cc(F)ccc3F)=NN2C(C)=O)CC1
- Properties:
- ChEMBL ID: CHEMBL239414
- Molecule type: Small molecule
- Molecular weight: 468.55
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.22
- LogP: 3.76
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human HepG2 cells assessed as inhibition of cell viability
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2nc(SC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nc3c2SC2(CCCCC2)N3c2ccc(F)cc2)o1
- Properties:
- ChEMBL ID: CHEMBL5272565
- Molecular weight: 575.68
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 132.31
- LogP: 3.98
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 285.1; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: CC1CCC2(CC1)SC/C(=N\c1nnc(SC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)s1)N2c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5280181
- Molecular weight: 556.71
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 131.53
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDGFRbeta (unknown origin)
- Assay organism: Homo sapiens
- Target name: Platelet-derived growth factor receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(-c2cc(-c3c(O)c4ccccc4oc3=O)nc(N)c2C#N)c1
- Properties:
- ChEMBL ID: CHEMBL4868909
- Molecule type: Unknown
- Molecular weight: 385.38
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 122.37
- LogP: 3.69
- Rotatable bonds: 3
- 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 = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]Niacin from human niacin receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)COCC1
- Properties:
- ChEMBL ID: CHEMBL484122
- Molecule type: Small molecule
- Molecular weight: 341.36
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.86
- LogP: 2.35
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: O=C(O)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL573
- Preferred name: NIACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 123.11
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.19
- LogP: 0.78
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity towards human adenosine A1 receptor by [3H]DPCPX displacement.
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)/N=N/Nc1nc(Nc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
- Properties:
- ChEMBL ID: CHEMBL2113447
- Molecule type: Small molecule
- Molecular weight: 429.4
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 205.39
- LogP: 0.04
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 204; units nM; pChEMBL 6.69

## Query Molecule B
- Canonical SMILES: Nc1nc(/N=N/NC(=O)Nc2cccc(Cl)c2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL605486
- Molecule type: Small molecule
- Molecular weight: 463.84
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 205.39
- LogP: 0.49
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.82