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: Inhibition of c-src T338G/S345C double mutant by radioactive phosphotransfer assay
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCC(=O)Nc1ccc2ncnc(Nc3ccc(C(C)(C)C)cc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL1221823
- Molecule type: Small molecule
- Molecular weight: 348.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.91
- LogP: 5.02
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 254; units nM; pChEMBL 6.59

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1ccc2ncnc(Nc3ccc(Br)cc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL1221701
- Molecule type: Small molecule
- Molecular weight: 369.22
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.91
- LogP: 4.26
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human kappa opioid receptor expressed in CHO membrane assessed as inhibition of U50488-induced [35S]GTP-gamma-S binding
- Assay organism: Homo sapiens
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(s1)C[C@H]1[C@H]3Cc4ccc(O)cc4[C@@]1(CCN3CC1CCC1)C2
- Properties:
- ChEMBL ID: CHEMBL376355
- Molecule type: Small molecule
- Molecular weight: 381.55
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.38
- LogP: 3.51
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 93; units nM; pChEMBL 7.03

## Query Molecule B
- Canonical SMILES: Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
- Properties:
- ChEMBL ID: CHEMBL226166
- Molecule type: Small molecule
- Molecular weight: 384.52
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 39.26
- LogP: 4.57
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of aminopeptidase N
- Target name: Aminopeptidase N
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CN1C(=O)CC[C@H](NC(=O)[C@@H](N)CC(C)C)C1=O.Cl
- Properties:
- ChEMBL ID: CHEMBL1097230
- Molecule type: Small molecule
- Molecular weight: 363.84
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 118.8
- LogP: -0.02
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30800; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: CCOC(=O)CN1C(=O)CC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C1=O.Cl
- Properties:
- ChEMBL ID: CHEMBL1098915
- Molecule type: Small molecule
- Molecular weight: 397.86
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 118.8
- LogP: 0.18
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by ITC method
- Assay organism: Homo sapiens
- Target name: Heat shock protein HSP 90-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc(-c2cncn2C2CC2)c(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL5566352
- Molecular weight: 258.32
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.28
- LogP: 3.42
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.89

## 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 Kd; relation =; value 3300; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: Cc1ccc(-n2cncc2-c2cc(C(C)C)c(O)cc2O)cc1
- Properties:
- ChEMBL ID: CHEMBL5570148
- Molecular weight: 308.38
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.28
- LogP: 4.38
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Partial agonist activity at PPARgamma (unknown origin) assessed as increase in fluorescein labeled PRIP/RAP250 coactivator peptide requirement by Lanthascreen TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2ccc(-c3cc(-c4ccc5cccc(OC)c5c4O)c4cccc(OC)c4c3O)c(O)c12
- Properties:
- ChEMBL ID: CHEMBL5219536
- Molecular weight: 518.57
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 88.38
- LogP: 7.62
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 50800; units nM; pChEMBL 4.29

## Query Molecule B
- Canonical SMILES: CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL434063
- Molecule type: Small molecule
- Molecular weight: 495.58
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 91.76
- LogP: 4.94
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human DOR expressed in CHO cell membranes incubated for 1 hr by [35S]-GTPgammaS coupling assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSCc2ccccc2CSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4473632
- Molecule type: Unknown
- Molecular weight: 1393.4
- Heavy atoms: 96
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 16
- TPSA: 382.32
- LogP: 2.59
- Rotatable bonds: 12
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4.3; units nM; pChEMBL 8.37

## Query Molecule B
- Canonical SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSCc2ccccc2CSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)NNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4586954
- Molecule type: Unknown
- Molecular weight: 1339.31
- Heavy atoms: 92
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 16
- TPSA: 399.9
- LogP: 2.07
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of ATP7A level in human HK-2 cells at 2.5 to 10 uM by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HK-2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1c(CO)c(OC)c(C(=O)c2ccccc2)c2c1C[C@H]1CC/C(C)=C/CC(C)(C)/C=C/C[C@]1(C)O2
- Properties:
- ChEMBL ID: CHEMBL5575743
- Molecular weight: 504.67
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 6.84
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.36

## 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: COc1c(C=O)c(OC)c(C(=O)c2ccccc2)c2c1CC1CC/C(C)=C/CC(C)(C)/C=C/CC1(C)O2
- Properties:
- ChEMBL ID: CHEMBL5572003
- Molecular weight: 502.65
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.83
- LogP: 7.16
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Retinoic acid receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(NC(=O)c2ccc3c(-c4ccccc4)ccc(-c4ccccc4)c3c2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3287838
- Molecule type: Small molecule
- Molecular weight: 477.95
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.4
- LogP: 7.78
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(NC(=O)c2ccc3c(-c4ccccc4)ccc(-c4ccccc4)c3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3287836
- Molecule type: Small molecule
- Molecular weight: 443.5
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.4
- LogP: 7.12
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiparasitic activity against Leishmania donovani LV9 axenic intramacrophage amastigotes infected in mouse RAW264.7 cells incubated for 48 hrs by Sybr Green I dye based assay
- Assay organism: Leishmania donovani
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: C/C=C1\C[C@H]2[C@@H]([C@@H]3OC[C@H]4[C@H]5C[C@@H]6N(CC[C@@]67c6ccccc6N3[C@@H]47)C[C@H]5CC)[C@@H]3Cc4c([nH]c5ccccc45)[C@H]2N3C1
- Properties:
- ChEMBL ID: CHEMBL4062854
- Molecule type: Small molecule
- Molecular weight: 572.8
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 34.74
- LogP: 6.26
- Rotatable bonds: 2
- Ring count: 11
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4500; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
- Properties:
- ChEMBL ID: CHEMBL125
- Preferred name: MILTEFOSINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 407.58
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 58.59
- LogP: 5.68
- Rotatable bonds: 20
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human cathepsin X expressed in Pichia pastoris assessed as residual activity using Abz-FEK(Dnp)-OH as substrate incubated for 30 to 45 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Cathepsin Z
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)n1cnnc1SCC(=O)c1ccc2c(c1)OCCO2
- Properties:
- ChEMBL ID: CHEMBL4798763
- Molecule type: Unknown
- Molecular weight: 319.39
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 66.24
- LogP: 2.61
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11500; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: Cn1ccnc1SCC(=O)c1ccc2c(c1)OCCO2
- Properties:
- ChEMBL ID: CHEMBL4743093
- Molecule type: Unknown
- Molecular weight: 290.34
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.35
- LogP: 2.17
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type Abl1 kinase (unknown origin)
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase ABL1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2nccn12
- Properties:
- ChEMBL ID: CHEMBL2324924
- Molecule type: Small molecule
- Molecular weight: 532.57
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.77
- LogP: 4.46
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.6; units nM; pChEMBL 9.22

## Query Molecule B
- Canonical SMILES: CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cncc5nccn45)n(C)n3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL2324923
- Molecule type: Small molecule
- Molecular weight: 537.55
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.62
- LogP: 3.27
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 8.8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Biliverdin-producing heme oxygenase
- Target type: SINGLE PROTEIN
- Target organism: Neisseria meningitidis

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccccc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL230638
- Molecule type: Small molecule
- Molecular weight: 358.36
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 89.54
- LogP: 4.16
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 20900; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: O=C(O)Cn1c(=O)c2cc3c(=O)n(CC(=O)O)c(=O)c3cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL3952653
- Molecule type: Small molecule
- Molecular weight: 332.22
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 152.74
- LogP: -1.92
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDE6
- Assay organism: Homo sapiens
- Target name: Phosphodiesterase 6
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N2CCOCC2)cc2c1nnc1c(C)nc(-c3ccncc3C)n12
- Properties:
- ChEMBL ID: CHEMBL2070656
- Molecule type: Small molecule
- Molecular weight: 390.45
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 77.67
- LogP: 2.8
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3120; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: COc1ccc(F)c(-c2nc(C)c3nnc4ccc(OC)nc4n23)c1
- Properties:
- ChEMBL ID: CHEMBL2070641
- Molecule type: Small molecule
- Molecular weight: 339.33
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.43
- LogP: 2.8
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 6.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MGC-803 cells incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MGC-803
- Target name: MGC-803
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1060; units nM; pChEMBL 5.97

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)/C=C/c2ccc(F)cc2)ccc1OCc1cn([C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)nn1
- Properties:
- ChEMBL ID: CHEMBL4866084
- Molecule type: Unknown
- Molecular weight: 749.75
- Heavy atoms: 55
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 138.69
- LogP: 6.18
- Rotatable bonds: 12
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 48 hrs by MTT 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: CC[C@]12C=CCN3Cc4c(n(c5ccccc5c4=O)[C@@H](c4cc5c(cc4OC)NC4=C(C(=O)OC)C[C@]6(CC)C=CCN7CC[C@@]45[C@@H]76)C1)[C@@H]32
- Properties:
- ChEMBL ID: CHEMBL3103571
- Molecule type: Small molecule
- Molecular weight: 656.83
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 76.04
- LogP: 6.36
- Rotatable bonds: 5
- Ring count: 10
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7230; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: CC[C@]12C=CCN3Cc4c(n(c5ccccc5c4=O)[C@@H](c4cc5c(cc4OC)NC4=C(C(=O)OC)C[C@]6([C@@H](C)O)C=CCN7CC[C@@]45[C@@H]76)C1)[C@@H]32
- Properties:
- ChEMBL ID: CHEMBL3103570
- Molecule type: Small molecule
- Molecular weight: 672.83
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 96.27
- LogP: 5.33
- Rotatable bonds: 5
- Ring count: 10
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 4.79