jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CYP2D6 (unknown origin) at 30 uM
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(C(=O)c2ccc(Cc3onc4c3C(=O)CC(C)(C)C4)cc2)CC1=O
- Properties:
- ChEMBL ID: CHEMBL4212918
- Molecule type: Small molecule
- Molecular weight: 395.46
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 83.72
- LogP: 2.33
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.8

## 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: CC1(C)CC(=O)c2c(noc2Cc2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL4207995
- Molecule type: Small molecule
- Molecular weight: 255.32
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.1
- LogP: 3.42
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Bacterial urease
- Target type: PROTEIN COMPLEX
- Target organism: Bacteria

## Reference Molecule A
- Canonical SMILES: O=S(=O)(NN=C(c1ccccc1)c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2134580
- Molecule type: Small molecule
- Molecular weight: 336.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.53
- LogP: 3.42
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

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

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

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1cccc(S(=O)(=O)NN=C(c2ccccc2)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4529004
- Molecule type: Unknown
- Molecular weight: 381.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 101.67
- LogP: 3.33
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BGC823 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: BGC-823
- Target name: BGC-823
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)OP(=O)(OC(C)C)C(NC(=S)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(F)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1277897
- Molecule type: Small molecule
- Molecular weight: 585.68
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 88.69
- LogP: 6.26
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4700; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL29197
- Molecule type: Small molecule
- Molecular weight: 360.21
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.27
- LogP: 4.15
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PSN1 cells after 96 hrs by ATP-lite luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: PSN1
- Target name: PSN1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)N4CCCC4)n3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2022973
- Molecule type: Small molecule
- Molecular weight: 506.05
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 76.63
- LogP: 4.6
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N4CCCC4)n3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2022975
- Molecule type: Small molecule
- Molecular weight: 542.11
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 93.7
- LogP: 4.15
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of SRC in human HCC827 cells assessed as reduction in phosphorylation of SRC Y416 at 1 uM in presence of TL13-68 incubated for 2 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HCC827
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4515441
- Molecule type: Unknown
- Molecular weight: 597.12
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 114.52
- LogP: 6.05
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.17

## 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: CCC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4548584
- Molecule type: Unknown
- Molecular weight: 599.14
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 114.52
- LogP: 6.28
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human Gal4-fused RXRbeta expressed in HEK293T cells assessed as inhibition of bexarotene-induced transactivation at 30 uM after 12 to 14 hrs by dual-Glo luciferase reporter gene assay
- Assay organism: Homo sapiens
- Target name: Retinoic acid receptor RXR-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCSc1nnc(COc2cccc3cccnc23)n1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1363860
- Molecule type: Small molecule
- Molecular weight: 440.91
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.13
- LogP: 4.61
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.4

## 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: Cc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccccc3Cl)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL3827169
- Molecule type: Small molecule
- Molecular weight: 370.84
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 69.97
- LogP: 4.19
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa Cells
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL140
- Preferred name: CURCUMIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.37
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14030; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4517144
- Molecule type: Unknown
- Molecular weight: 530.53
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 172.21
- LogP: 0.84
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JNK3 (unknown origin) after 1 hr incubation
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL2216824
- Molecule type: Small molecule
- Molecular weight: 507.6
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 112.14
- LogP: 4.9
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3393606
- Molecule type: Small molecule
- Molecular weight: 493.57
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 112.14
- LogP: 4.59
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV-2 D194 infected in PBMC assessed as inhibition of viral growth
- Assay organism: Human immunodeficiency virus 2
- Assay cell type: PBMC
- Target name: Human immunodeficiency virus 2
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 2

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@H]1C[C@@](F)(CO)C1
- Properties:
- ChEMBL ID: CHEMBL5438484
- Molecular weight: 237.24
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.85
- LogP: 0.44
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: O=c1[nH]cnc2c1ncn2[C@H]1C[C@@](F)(CO)C1
- Properties:
- ChEMBL ID: CHEMBL5424172
- Molecular weight: 238.22
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.8
- LogP: 0.16
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SF295 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SF-295
- Target name: SF-295
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1cc(-c2ccccc2)c(=O)[nH]n1
- Properties:
- ChEMBL ID: CHEMBL2348735
- Molecule type: Small molecule
- Molecular weight: 187.2
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.77
- LogP: 1.02
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5710; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1cc(-c2ccccc2)c(=O)[nH]n1
- Properties:
- ChEMBL ID: CHEMBL2348734
- Molecule type: Small molecule
- Molecular weight: 229.24
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.85
- LogP: 1.4
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human platelet N-terminal His6-tagged 12-lipoxygenase by UV-vis spectrometry
- Assay organism: Homo sapiens
- Target name: Polyunsaturated fatty acid lipoxygenase ALOX12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL52
- Preferred name: NORDIHYDROGUAIARETIC ACID
- Molecule type: Small molecule
- Molecular weight: 302.37
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 3.57
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5900; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: CC(C)=CCC[C@@]1(C)CCC[C@]2(C)[C@@H](Cc3cc(C(=O)O)ccc3O)C(C)=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL180947
- Preferred name: JASPIC ACID
- Molecule type: Small molecule
- Molecular weight: 410.6
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.16
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1A receptor in CHO-K1 cells
- Assay cell type: CHO-K1
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCc1c[nH]c2ccc(OCc3ccc(COc4ccc5[nH]cc(CCN)c5c4)cc3)cc12
- Properties:
- ChEMBL ID: CHEMBL144030
- Molecule type: Small molecule
- Molecular weight: 454.57
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 102.08
- LogP: 4.81
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.6; units nM; pChEMBL 8.8

## Query Molecule B
- Canonical SMILES: NCCc1c[nH]c2ccc(OCCNC(=O)COc3ccc4[nH]cc(CCN)c4c3)cc12
- Properties:
- ChEMBL ID: CHEMBL147901
- Molecule type: Small molecule
- Molecular weight: 435.53
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 131.18
- LogP: 2.23
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 8.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells assessed as reduction in cell viability measured after 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCn1c(=O)/c(=C/CCCCCCC)[nH]c(=O)/c1=C/c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL4743751
- Molecule type: Unknown
- Molecular weight: 382.5
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.09
- LogP: 2.7
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.51

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: C=CCn1c(=O)/c(=C/CCCC)[nH]c(=O)/c1=C/c1ccccc1OC
- Properties:
- ChEMBL ID: CHEMBL4787043
- Molecule type: Unknown
- Molecular weight: 340.42
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.09
- LogP: 1.53
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(=O)Nc1nc(-c2ccccc2F)cc(-c2ccccc2F)n1
- Properties:
- ChEMBL ID: CHEMBL1650165
- Molecule type: Small molecule
- Molecular weight: 353.37
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.88
- LogP: 4.83
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 647; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: O=C(Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL225460
- Molecule type: Small molecule
- Molecular weight: 343.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.88
- LogP: 4.94
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDGF-BB-induced PDGFRbeta activation in human SH-SY5Y cells pretreated for 60 mins followed by PDGF-BB addition and measured after 10 mins by ELISA
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: Platelet-derived growth factor receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(N(c2ncnc3occ(C)c23)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4250273
- Molecule type: Small molecule
- Molecular weight: 297.36
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.39
- LogP: 4.09
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42.6; units nM; pChEMBL 7.37

## Query Molecule B
- Canonical SMILES: CNc1ccc(N(C)c2ncnc3occ(C)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL4250210
- Molecule type: Small molecule
- Molecular weight: 268.32
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.19
- LogP: 3.34
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.24