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: Biochemical Assay: Biochemical assay using Akt AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology.
- Assay organism: Homo sapiens
- Target name: RAC-alpha serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCc1ccccc1)N1CCN(Cc2ccc(-c3nnc4n3-c3cccnc3Nc3ccccc3-4)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3684445
- Molecule type: Small molecule
- Molecular weight: 541.66
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 79.18
- LogP: 5.33
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3400; units nM; pChEMBL 5.47; comment 220880

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(c1)Nc1ncccc1-n1c(-c3ccc(C4(N)CCC4)cc3)nnc1-2
- Properties:
- ChEMBL ID: CHEMBL3684532
- Molecule type: Small molecule
- Molecular weight: 394.48
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.65
- LogP: 4.7
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kgamma (unknown origin)
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
- Properties:
- ChEMBL ID: CHEMBL1879463
- Preferred name: DACTOLISIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 469.55
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 76.5
- LogP: 5.89
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 656.6; units nM; pChEMBL 6.18

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2ncnc3ccc(-c4cnc5ccccc5c4)cc23)ccc1C
- Properties:
- ChEMBL ID: CHEMBL4796749
- Molecule type: Unknown
- Molecular weight: 431.5
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.8
- LogP: 6.02
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 5.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anxiolytic activity in Albino Swiss mouse assessed as number of punished crossing administered intraperitoneally dose equivalent to 0.1 of LD50 after 30 mins measured for 1 min by four-plate test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CCCN2C(=O)C3C4C(C)=CC(OC(C)=O)(CC4C)C3C2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL515708
- Molecule type: Small molecule
- Molecular weight: 495.62
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 79.39
- LogP: 2.73
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.33

## 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: COc1ccccc1N1CCN(CCCON2C(=O)C3C4C(=O)CC(C)(CC4C)C3C2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL473796
- Molecule type: Small molecule
- Molecular weight: 469.58
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 79.39
- LogP: 2.38
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to MC4R in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Melanocortin receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cn(CC(=O)NCCCC(CCCNC(=O)Cn2cc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(C)=O)nn2)(NC(=O)CNC(=O)Cn2cc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(C)=O)nn2)C(=O)NCCC(N)=O)nn1
- Properties:
- ChEMBL ID: CHEMBL2386882
- Molecule type: Unknown
- Molecular weight: 4307.83
- Heavy atoms: 310
- Hydrogen bond donors: 57
- Hydrogen bond acceptors: 54
- TPSA: 1645.42
- LogP: -8.04
- Rotatable bonds: 144
- Ring count: 15
- Aromatic rings: 15
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: C#CCCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2386883
- Molecule type: Unknown
- Molecular weight: 1223.4
- Heavy atoms: 88
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 14
- TPSA: 468.89
- LogP: -1.69
- Rotatable bonds: 40
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against non-beta-lactamase producing Staphylococcus aureus ATCC 25923 at 10 ug/disc after overnight incubation by disc diffusion assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C/N=C\C(S)(CC)CC
- Properties:
- ChEMBL ID: CHEMBL1917752
- Molecule type: Small molecule
- Molecular weight: 217.33
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 38.66
- LogP: 2.11
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.42

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

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

## Query Molecule B
- Canonical SMILES: CCC(S)(CC)CO
- Properties:
- ChEMBL ID: CHEMBL1917751
- Molecule type: Small molecule
- Molecular weight: 134.24
- Heavy atoms: 8
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 20.23
- LogP: 1.47
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cytochrome P450 3A4
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(COc2ccc(-n3ccnc3)cc2)nc1
- Properties:
- ChEMBL ID: CHEMBL112592
- Molecule type: Small molecule
- Molecular weight: 251.29
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.94
- LogP: 2.85
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 630; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: CN(C)CCCCCCOc1ccc(-n2ccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL113275
- Molecule type: Small molecule
- Molecular weight: 287.41
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 30.29
- LogP: 3.37
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TXB2 production in calcium ionophore A-23187-stimulated Sprague-Dawley rat whole blood after 10 mins
- Assay organism: Rattus norvegicus
- Assay tissue: Blood
- Target name: Blood
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(OC/C=C/Cn2c(=O)n(C(c3ccccc3)c3ccccc3)c(=O)c3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL560473
- Molecule type: Small molecule
- Molecular weight: 518.57
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.53
- LogP: 5.13
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.27

## 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 14000; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(OC/C=C/Cn2c(=O)n(C(c3ccccc3)c3ccccc3)c(=O)c3ccc([N+](=O)[O-])cc32)cc1
- Properties:
- ChEMBL ID: CHEMBL555745
- Molecule type: Small molecule
- Molecular weight: 563.57
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 133.67
- LogP: 5.04
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of contraction in electrically stimulated muscle
- Assay organism: Mus musculus
- Assay tissue: Vas deferens
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2N(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3752798
- Molecule type: Small molecule
- Molecular weight: 1482.79
- Heavy atoms: 108
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 15
- TPSA: 374.65
- LogP: 5.91
- Rotatable bonds: 37
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.1; units nM; pChEMBL 8.21

## Query Molecule B
- Canonical SMILES: CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2NCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3753711
- Molecule type: Small molecule
- Molecular weight: 944.19
- Heavy atoms: 69
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 209.51
- LogP: 5.32
- Rotatable bonds: 22
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against HIV-1 RT with poly.rC-oligo.dG template primer
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=S(=O)(c1ccccc1)c1c(C2=NCCS2)[nH]c2ccc(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL144742
- Molecule type: Small molecule
- Molecular weight: 376.89
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.29
- LogP: 4.15
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16.6; units nM; pChEMBL 7.78

## Query Molecule B
- Canonical SMILES: Cc1nc(-c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2ccccc2)[nH]c1C
- Properties:
- ChEMBL ID: CHEMBL148372
- Molecule type: Small molecule
- Molecular weight: 385.88
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.61
- LogP: 4.66
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 8.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by HPLC-MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@H](C)C(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
- Properties:
- ChEMBL ID: CHEMBL2181880
- Molecule type: Small molecule
- Molecular weight: 553.7
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 111.17
- LogP: 3.86
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: COCC(=O)N[C@@H](Cc1cccc(-c2cscn2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
- Properties:
- ChEMBL ID: CHEMBL2181894
- Molecule type: Small molecule
- Molecular weight: 578.78
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 105.6
- LogP: 4.86
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human full-length GST-tagged CDK4/cyclinD1 expressed in baculovirus expression system using PEP as substrate incubated for 3 mins in presence of ATP by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 4/cyclin D1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n1C12CC(C1)C2
- Properties:
- ChEMBL ID: CHEMBL4743130
- Molecule type: Unknown
- Molecular weight: 449.53
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 78.32
- LogP: 2.93
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.13; units nM; pChEMBL 8.38

## Query Molecule B
- Canonical SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N(C)CCN(C)C)cc3)nc2n(C23CC(C2)C3)c1=O
- Properties:
- ChEMBL ID: CHEMBL4759094
- Molecule type: Unknown
- Molecular weight: 460.58
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 83.36
- LogP: 3.55
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT116 cells
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1cc(-c2ccc3cnn(Cc4ccc(F)c([N+](=O)[O-])c4)c3c2)cn(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL4592461
- Molecule type: Unknown
- Molecular weight: 407.41
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 94.99
- LogP: 3.54
- Rotatable bonds: 5
- 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: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2600; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL1957266
- Molecule type: Small molecule
- Molecular weight: 457
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.37
- LogP: 5.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Allosteric activation of human AMPK alpha1/beta1/gamma1 by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCOc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3985144
- Molecule type: Small molecule
- Molecular weight: 345.78
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.55
- LogP: 4.21
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 57; units nM; pChEMBL 7.24

## Query Molecule B
- Canonical SMILES: O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
- Properties:
- ChEMBL ID: CHEMBL3891221
- Molecule type: Small molecule
- Molecular weight: 341.79
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 73.32
- LogP: 4.56
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 8.25
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Bifunctional polynucleotide phosphatase/kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1[C@@H](O)[C@H]1C=C[C@H]2C(=O)N(Cc3cccc4ccccc34)C(=O)[C@H]2N1Cc1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL6030874
- Molecular weight: 563.61
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 113.22
- LogP: 4.78
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19400; units nM; pChEMBL 4.71; comment 1168560

## Query Molecule B
- Canonical SMILES: CCCCCCCCCC[C@H](O)C1C=CC2C(=O)N(c3ccc(-c4ccon4)cc3)C(=O)[C@H]2N1Nc1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL5760877
- Molecular weight: 601.7
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 142.05
- LogP: 6.27
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferation activity against human NCI-H460 cells measured after 72 hrs incubation by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(NS(=O)(=O)c2ccc3c(c2)c2ccc(O)cc2n3C)c(OC)n1
- Properties:
- ChEMBL ID: CHEMBL3939038
- Molecule type: Small molecule
- Molecular weight: 413.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.68
- LogP: 3.25
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 43.79; units nM; pChEMBL 7.36

## Query Molecule B
- Canonical SMILES: COc1ccc(NS(=O)(=O)c2ccc3c(c2)c2ccc(O)cc2n3C)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5562098
- Molecular weight: 412.47
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.79
- LogP: 3.86
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.39