jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of monocytic differentiation in human U937 cells assessed as CD14 expression at 5 uM after 30 hrs by FACS analysis
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc(/C=C/c2ccc(O)cc2)o1
- Properties:
- ChEMBL ID: CHEMBL512179
- Molecule type: Small molecule
- Molecular weight: 245.23
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.7
- LogP: 2.27
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(NO)c1ccc(/C=C/c2ccccc2O)o1
- Properties:
- ChEMBL ID: CHEMBL472532
- Molecule type: Small molecule
- Molecular weight: 245.23
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.7
- LogP: 2.27
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors of Luciferase Translation or Activity in H4-C Neuroglioblastoma Cells. (Class of assay: confirmatory) [Related pubchem assays: 1813 (Primary HTS), 1827 (Project Summary)]
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL1415899
- Molecule type: Small molecule
- Molecular weight: 362.84
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.68
- LogP: 2.56
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.56

## 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 EC50; relation >; value 12000; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: Brc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1500190
- Molecule type: Small molecule
- Molecular weight: 401.29
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.75
- LogP: 3.28
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against multidrug-resistant Klebsiella pneumoniae clinical isolates assessed as inhibition of bacterial growth at 20 uM by broth microdilution method
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2ccc(N3CCCCC3)cc2)c2cc(Br)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL5408765
- Molecular weight: 396.33
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 6.04
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.59

## 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: CSc1ccc2nc(C)cc(Nc3ccc(N4CCCCC4)cc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL5416636
- Molecular weight: 363.53
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 28.16
- LogP: 6
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: IC50 evaluated by measuring contraction and relaxation of guinea pig bladder strips with KCl and glibenclamide respectively
- Assay organism: Cavia porcellus
- Target name: Sulfonylurea receptors; K-ATP channels
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(O)(C(=O)Nc1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL70996
- Molecule type: Small molecule
- Molecular weight: 337.3
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 3.17
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3800; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)C(C)(O)C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL140684
- Molecule type: Small molecule
- Molecular weight: 402.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.71
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against VEGF-stimulated HUVECs assessed as growth inhibition by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCCN1C(=O)/C(=C(/c2ccccc2)c2ccc[nH]2)c2cc(F)ccc21.Cl
- Properties:
- ChEMBL ID: CHEMBL2283003
- Molecule type: Small molecule
- Molecular weight: 425.94
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 39.34
- LogP: 4.83
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9520; units nM; pChEMBL 5.02

## Query Molecule B
- Canonical SMILES: CC/C(=C1/C(=O)N(CCCN(C)C)c2ccc(F)cc21)c1ccc[nH]1.Cl
- Properties:
- ChEMBL ID: CHEMBL2283002
- Molecule type: Small molecule
- Molecular weight: 377.89
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 39.34
- LogP: 4.19
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human IDO1
- Assay organism: Homo sapiens
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CN(CC(C)C)c1ccc(/C(=N/O)Nc2ccc(F)c(Br)c2)cc1NC(=O)Nc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5089251
- Molecule type: Unknown
- Molecular weight: 604.95
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 88.99
- LogP: 8.25
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1490; units nM; pChEMBL 5.83

## Query Molecule B
- Canonical SMILES: Cc1ccc(N/C(=N\O)c2ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc3cncnc3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5090258
- Molecule type: Unknown
- Molecular weight: 489.62
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 114.77
- LogP: 5.8
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to glucocorticoid receptor in human IM-9 cells assessed as inhibition constant incubated for 6 hrs by Cheng-Prusoff equation analysis
- Assay organism: Homo sapiens
- Assay cell type: IM-9
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC(Oc2ccc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4865865
- Molecule type: Unknown
- Molecular weight: 515.56
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 72.7
- LogP: 4.51
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9900; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
- Properties:
- ChEMBL ID: CHEMBL1082407
- Preferred name: ENZALUTAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.44
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.44
- LogP: 3.99
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IFN gamma induced human IDO1 in HeLa cells assessed as reduction in kynurenine production treated with 5-fold serial dilution beginning at 400 uM after 24 hrs by microtiter plate reader
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.NOCc1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3765807
- Molecule type: Small molecule
- Molecular weight: 194.06
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.25
- LogP: 2.15
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 114; units nM; pChEMBL 6.94

## Query Molecule B
- Canonical SMILES: Cl.NOCc1ccc(I)cc1
- Properties:
- ChEMBL ID: CHEMBL3763688
- Molecule type: Small molecule
- Molecular weight: 285.51
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.25
- LogP: 2.1
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 30 secs for 1 hr by Ellman's method
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)[C@]1(C(=O)C(C)C)C(=O)C1=C2O[C@H](C(C)(C)O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4126674
- Molecule type: Small molecule
- Molecular weight: 568.8
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.9
- LogP: 6.61
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18550; units nM; pChEMBL 4.73

## Query Molecule B
- Canonical SMILES: COC(C)(C)/C=C/C[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C3=C(O[C@H](C(C)(C)O)C3)[C@@]1(C(=O)C(C)C)C2=O
- Properties:
- ChEMBL ID: CHEMBL4130217
- Molecule type: Small molecule
- Molecular weight: 582.82
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.9
- LogP: 7.26
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: unidentified adenovirus
- Target type: ORGANISM
- Target organism: unidentified adenovirus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H]1[C@@H](C(=O)OC)C2(C(=O)OC)CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)OC)[C@H]2C[C@H]1C(=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3618009
- Molecule type: Small molecule
- Molecular weight: 522.64
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 122.27
- LogP: 3.36
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 32000; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CO)C12CC2
- Properties:
- ChEMBL ID: CHEMBL1795900
- Molecule type: Small molecule
- Molecular weight: 291.31
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.31
- LogP: -0.93
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Norovirus recombinant 3CL protease using Edans-EPDFHLQGPEDLAK-Dabcyl as substrate for 30 mins by fluorometry
- Assay organism: Norovirus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1cccc(F)c1)C(=O)N[C@H](C=O)CC1CCNC1=O
- Properties:
- ChEMBL ID: CHEMBL2315029
- Molecule type: Small molecule
- Molecular weight: 421.47
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.6
- LogP: 1.68
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC1CCNC1=O
- Properties:
- ChEMBL ID: CHEMBL1821850
- Molecule type: Small molecule
- Molecular weight: 403.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.6
- LogP: 1.54
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-NASH activity in GAN diet-induced C57/BL67 mouse assessed as reduction of bile acid pool size in ileum
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL409348
- Preferred name: GLYCOURSODEOXYCHOLIC ACID
- Molecule type: Small molecule
- Molecular weight: 449.63
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 106.86
- LogP: 3.59
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL5173177
- Molecular weight: 585.87
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.7
- LogP: 7.64
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in BALB/c nude mouse xenografted with A549 cells assessed as drug level in lung at 0.3 mg/kg, iv measured at 12 hrs by fluorescence assay
- Assay organism: Mus musculus
- Assay tissue: Lung
- Assay cell type: A549
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCCCOC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCC(=O)CCC(=O)O)[C@@H]3C
- Properties:
- ChEMBL ID: CHEMBL4525164
- Molecule type: Unknown
- Molecular weight: 721.9
- Heavy atoms: 53
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 167.13
- LogP: 8.11
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.12

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

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

## Query Molecule B
- Canonical SMILES: CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)NCC(=O)CCC(=O)O)[C@@H]4C)c(C)c3C(C)OCCO
- Properties:
- ChEMBL ID: CHEMBL4520967
- Molecule type: Unknown
- Molecular weight: 709.84
- Heavy atoms: 52
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 187.36
- LogP: 6.3
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of beta-tubulin polymerization in human MCF7 cells after 72 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## 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 5730; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: COc1cccc(-n2nc(C(=O)NCCCCCC(=O)NO)nc2-c2cc(OC)c(OC)c(OC)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4168150
- Molecule type: Small molecule
- Molecular weight: 513.55
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 146.06
- LogP: 2.76
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter method
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Oc1ccccc1N1CCC2CN(CCCSc3nnc(-c4cnccn4)n3C)CC21
- Properties:
- ChEMBL ID: CHEMBL3775598
- Molecule type: Small molecule
- Molecular weight: 479.65
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 72.2
- LogP: 3.75
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 7.94; units nM; pChEMBL 8.1
- type Ki; relation =; value 63.1; units nM; pChEMBL 7.2
- type Ki; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2nnc(SCCCN3CC4CCN(c5ccc(C(F)(F)F)cc5)C4C3)n2C)on1
- Properties:
- ChEMBL ID: CHEMBL3775482
- Molecule type: Small molecule
- Molecular weight: 492.57
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 63.22
- LogP: 4.49
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 8.6