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 apoptosis in human UM-UC-3 cells assessed as increase in necrotic cells at 100 nM in presence of light by Annexin V/propidium iodide-stining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: UMUC3
- Target name: UMUC3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3C(C)OCc1cccc(I)c1
- Properties:
- ChEMBL ID: CHEMBL1908962
- Molecule type: Small molecule
- Molecular weight: 782.72
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 109.96
- LogP: 9.73
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.14

## 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: CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)NCc1cccc(C#Cc2cccc(Nc5ncnc6cc(OCCOC)c(OCCOC)cc56)c2)c1)[C@@H]4C)c(C)c3C(C)OCc1cccc([127I])c1
- Properties:
- ChEMBL ID: CHEMBL4575469
- Molecule type: Unknown
- Molecular weight: 1249.26
- Heavy atoms: 85
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 187.49
- LogP: 14.01
- Rotatable bonds: 20
- Ring count: 11
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimuscarinic potency and subset specificity was characterised by its inhibition of the [3H]NMS Binding to Muscarinic acetylcholine receptor M4 subtype
- Target name: Muscarinic acetylcholine receptor M4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCCOC(=O)C(C)(c1ccccc1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL285898
- Molecule type: Small molecule
- Molecular weight: 359.55
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 5.19
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 209; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: CN(C)CCCOC(=O)C(C)(c1ccccc1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL286008
- Molecule type: Small molecule
- Molecular weight: 317.47
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 4.02
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 8.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human K562 cells at 10'5 M
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2ccccc2n1C(=O)/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3423275
- Molecule type: Small molecule
- Molecular weight: 262.31
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.89
- LogP: 3.7
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.66

## 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: COc1ccc(-c2nc3ccccc3n2C(=O)/C=C/c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3770570
- Molecule type: Small molecule
- Molecular weight: 354.41
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 44.12
- LogP: 5.07
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against luciferase independent SARS CoV-2 spike-pseudotyped lentivirus infected in human A549-hACE2-TMPRSS2 cells assessed as inhibition of viral entry at 31.6 to 63.3 uM compound spin-down for 1 hr followed by viral infection and measured after 24 hrs by luciferase reporter assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: A549-hACE2-TMPRSS2
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL265502
- Preferred name: SURAMIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 1297.3
- Heavy atoms: 86
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 17
- TPSA: 483.75
- LogP: 6.74
- Rotatable bonds: 16
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.04

## 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(O)cc2oc(-c3ccccc3)cc(=O)c2c1O
- Properties:
- ChEMBL ID: CHEMBL183513
- Preferred name: OROXYLIN A
- Molecule type: Small molecule
- Molecular weight: 284.27
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.9
- LogP: 2.88
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CDK2/cyclinA (unknown origin) assessed as reduction in kinase activity at 10 uM using ATP
- Assay organism: Homo sapiens
- Target name: CDK2/Cyclin A2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2ncnc3sc(C(=O)O)c(C)c23)c(=O)n(C)c1
- Properties:
- ChEMBL ID: CHEMBL3417198
- Molecule type: Small molecule
- Molecular weight: 330.37
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.11
- LogP: 2.45
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.77

## 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: COCCCNC(=O)c1sc2ncnc(Nc3cc(C)cn(C)c3=O)c2c1C
- Properties:
- ChEMBL ID: CHEMBL3417204
- Molecule type: Small molecule
- Molecular weight: 401.49
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 98.14
- LogP: 2.52
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human H460 cells after 72 hrs 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: Cl.O=C(Nc1ccc(C2=NCCN2)cc1)c1sc2sccc2c1Cl
- Properties:
- ChEMBL ID: CHEMBL2071167
- Molecule type: Small molecule
- Molecular weight: 398.34
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 53.49
- LogP: 4.64
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: Cl.O=C(Nc1ccc(C2=NCCN2)cc1)c1sc2ccccc2c1Cl
- Properties:
- ChEMBL ID: CHEMBL2071082
- Molecule type: Small molecule
- Molecular weight: 392.31
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 53.49
- LogP: 4.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration which reduces by half the percentage of differentiated HL-60 cells induced by 1 x 10e-9 M Am80.
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1c2cc3c(cc2N=C(c2ccc(C(=O)O)cc2)c2c1ccc1ccccc21)C(C)(C)CCC3(C)C
- Properties:
- ChEMBL ID: CHEMBL134322
- Molecule type: Small molecule
- Molecular weight: 488.63
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.9
- LogP: 8.14
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: CCCN1c2cc3c(cc2N=C(c2ccc(C(=O)O)cc2)c2ccccc21)C(C)(C)CCC3(C)C
- Properties:
- ChEMBL ID: CHEMBL340970
- Molecule type: Small molecule
- Molecular weight: 466.63
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.9
- LogP: 7.76
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis B virus infected in human HepG2(2.2.15) cells assessed as reduction in viral DNA by Southern blotting
- Assay organism: Hepatitis B virus
- Assay cell type: HepG2 2.2.15
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: CC(C)Oc1ccc2c(c1)C(=O)C(C1=C(O)C(=O)c3c(ccc4c3C=CC(C)(C)O4)C1=O)=C(C1=C(O)C(=O)c3c(ccc4c3C=CC(C)(C)O4)C1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL1223977
- Molecule type: Small molecule
- Molecular weight: 724.72
- Heavy atoms: 54
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 170.57
- LogP: 7.3
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 154; units nM; pChEMBL 6.81

## Query Molecule B
- Canonical SMILES: Nc1nc(O)c2ncn(CCC(CO)CO)c2n1
- Properties:
- ChEMBL ID: CHEMBL1540
- Preferred name: PENCICLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 253.26
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.31
- LogP: -0.9
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C(=O)N3CCN(C(C)(C)C(N)=O)CC3)n(C)c2n1
- Properties:
- ChEMBL ID: CHEMBL2414294
- Molecule type: Small molecule
- Molecular weight: 560.66
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 140.53
- LogP: 1.12
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.8; units nM; pChEMBL 9.1

## Query Molecule B
- Canonical SMILES: CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(NC3CN(C(=O)C(C)C)C3)n(C)c2n1
- Properties:
- ChEMBL ID: CHEMBL2414300
- Molecule type: Small molecule
- Molecular weight: 503.61
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 106.23
- LogP: 2.38
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 9.06
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cytochrome c oxidase subunit 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=N\N=c1/[nH]c2cc(F)c(F)cc2n1C)c1ncccn1
- Properties:
- ChEMBL ID: CHEMBL5570209
- Molecular weight: 302.29
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.22
- LogP: 1.9
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2900; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: CCc1nn(-c2ccccc2)c(O)c1Cc1ccc(C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL5568511
- Molecular weight: 337.38
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.38
- LogP: 2.85
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.49
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Rap guanine nucleotide exchange factor 4
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: N#C/C(=N\Nc1cccc(Cl)c1)C(=O)c1cc(-c2ccccc2)on1
- Properties:
- ChEMBL ID: CHEMBL3593466
- Molecule type: Small molecule
- Molecular weight: 350.76
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.28
- LogP: 4.17
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)c1cccc(N/N=C(\C#N)C(=O)c2cc(C(C)(C)C)on2)c1
- Properties:
- ChEMBL ID: CHEMBL3593324
- Molecule type: Small molecule
- Molecular weight: 338.37
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 108.35
- LogP: 3.35
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MCF7 cells assessed as reduction in cell viability at 10 uM after 48 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1cccc(OC(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4472630
- Molecule type: Unknown
- Molecular weight: 386.76
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.92
- LogP: 4.08
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.6

## 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: COc1ccccc1/C=N/NC(=O)COc1ccc(Cl)cc1C
- Properties:
- ChEMBL ID: CHEMBL4080525
- Molecule type: Small molecule
- Molecular weight: 332.79
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.92
- LogP: 3.19
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mycobacterium tuberculosis glutamine synthetase
- Assay organism: Mycobacterium tuberculosis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: OCc1cccc(-c2nc3ccc(Br)cn3c2NC2CCCC2)c1
- Properties:
- ChEMBL ID: CHEMBL559482
- Molecule type: Small molecule
- Molecular weight: 386.29
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.56
- LogP: 4.61
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13200; units nM; pChEMBL 4.88

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nc3ccc(Br)cn3c2NC2CCCC2)cc1O
- Properties:
- ChEMBL ID: CHEMBL563724
- Molecule type: Small molecule
- Molecular weight: 402.29
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.79
- LogP: 4.83
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Neutral alpha-glucosidase AB
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 4093.69; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of adipocyte browning in mouse 3T3-L1 cells assessed as increase in FGF21 mRNA expression by RT-PCR analysis
- Assay organism: Mus musculus
- Assay cell type: 3T3-L1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL121
- Preferred name: ROSIGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.53
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.82

## 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: CCCCCCCCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4743677
- Molecule type: Unknown
- Molecular weight: 349.47
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 4.26
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1