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: BET mutant TR-FRET assay (BRD4 BD1)
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(-c3ccco3)cnc(N[C@@H]3CCN(C)C[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4648362
- Preferred name: GSK789
- Molecule type: Unknown
- Molecular weight: 463.58
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 103.26
- LogP: 3.67
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31.62; units nM; pChEMBL 7.5; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cc2c(-c3ccco3)cnc(N[C@H]3CCN(C)C[C@@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4635540
- Preferred name: GSK791
- Molecule type: Unknown
- Molecular weight: 463.58
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 103.26
- LogP: 3.67
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human PABPC1 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Polyadenylate-binding protein 1
- 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 = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3355.92; units nM; pChEMBL 5.47

## 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: 4.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for inhibitory activity (competitive) against alpha-L-fucosidase from bovine kidney
- Target name: Tissue alpha-L-fucosidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1S
- Properties:
- ChEMBL ID: CHEMBL420006
- Molecule type: Small molecule
- Molecular weight: 180.22
- Heavy atoms: 11
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 69.92
- LogP: -1.26
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 42000; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: C[C@@H]1NC[C@@H](O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL314772
- Preferred name: DEOXYFUCONOJIRIMYCIN
- Molecule type: Small molecule
- Molecular weight: 147.17
- Heavy atoms: 10
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: -1.94
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 8.21
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: NAD kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Listeria monocytogenes serotype 4b (strain F2365)

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC#Cc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CNC(=O)CCNC(=O)C2)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5419012
- Molecular weight: 679.66
- Heavy atoms: 49
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 17
- TPSA: 300.06
- LogP: -4.64
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 504; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC#Cc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CNC(=O)CNC(=O)C2)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5400827
- Molecular weight: 665.63
- Heavy atoms: 48
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 17
- TPSA: 300.06
- LogP: -5.03
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant N-terminal His-tagged DTT-activated caspase-1 expressed in Escherichia coli using Ac-WEHD-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Caspase-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccccc1)c1ccc(CN2CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3970645
- Molecule type: Small molecule
- Molecular weight: 496.66
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 55.81
- LogP: 4.23
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 59; units nM; pChEMBL 7.23

## Query Molecule B
- Canonical SMILES: c1ccc(CN2CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3932441
- Molecule type: Small molecule
- Molecular weight: 392.55
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 38.74
- LogP: 3
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells assessed as inhibition of cell growth incubated for 96 hrs by MTT 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: Cc1c2c(cc3c1OCO3)C1=CC[C@@]3(C)[C@@H]4C[C@](C)(NC(=O)NCCN(C)C)CC[C@]4(C)CC[C@]3(C)[C@]1(C)C=C2
- Properties:
- ChEMBL ID: CHEMBL5197588
- Molecular weight: 547.78
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.83
- LogP: 6.78
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.44

## 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 2640; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: Cc1c2c(cc3ncoc13)C1=CC[C@@]3(C)[C@@H]4C[C@](C)(NC(=O)N5CCNCC5)CC[C@]4(C)CC[C@]3(C)[C@]1(C)C=C2
- Properties:
- ChEMBL ID: CHEMBL5196554
- Molecular weight: 542.77
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.4
- LogP: 6.94
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
- Assay organism: Homo sapiens
- Assay cell type: 1321-N1
- Target name: P2Y purinoceptor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CC.O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)cc1I
- Properties:
- ChEMBL ID: CHEMBL1083261
- Molecule type: Small molecule
- Molecular weight: 873.37
- Heavy atoms: 48
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 18
- TPSA: 346.76
- LogP: -2.72
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.07

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4690; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: CCN(CC)CC.O=c1[nH]/c(=N\OCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1084612
- Molecule type: Small molecule
- Molecular weight: 610.49
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 225.6
- LogP: 0.4
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21
- Assay organism: Homo sapiens
- Target name: Aldo-keto reductase family 1 member C1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC1CCC/C1=C\c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL538612
- Molecule type: Small molecule
- Molecular weight: 236.74
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 9.23
- LogP: 4.31
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 30500; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: O=C(O)C1(c2ccccc2)CCCC1
- Properties:
- ChEMBL ID: CHEMBL554543
- Molecule type: Small molecule
- Molecular weight: 190.24
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 2.58
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SKOV3 cells assessed as growth inhibition by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]1CC3
- Properties:
- ChEMBL ID: CHEMBL2375640
- Molecule type: Small molecule
- Molecular weight: 492.74
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 101.15
- LogP: 4.59
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8530; units nM; pChEMBL 5.07

## Query Molecule B
- Canonical SMILES: CC(C)(O)[C@H](O)CC[C@@H](CO)[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]1CC3=O
- Properties:
- ChEMBL ID: CHEMBL2375633
- Molecule type: Small molecule
- Molecular weight: 522.72
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 138.45
- LogP: 2.74
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NS5B polymerase S282T mutant in HCV genotype 1b infected in human Huh7 replicon cells after 5 days by RT-PCR assay
- Assay organism: Hepatitis C virus subtype 1b
- Target name: RNA-directed RNA polymerase
- Target type: SINGLE PROTEIN
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](F)(Br)[C@H]1O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4455349
- Molecule type: Unknown
- Molecular weight: 594.33
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 158.18
- LogP: 1.99
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1259059
- Preferred name: SOFOSBUVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 529.46
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 158.18
- LogP: 1.66
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant PDE5A using (Fl)-cAMP and TAMRA-cGMP as substrate incubated for 60 mins by IMAP-fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: cGMP-specific 3',5'-cyclic phosphodiesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
- Properties:
- ChEMBL ID: CHEMBL779
- Preferred name: TADALAFIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 389.41
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 74.87
- LogP: 2.21
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: CCN1CC(=O)N2[C@H](c3ccc(Cl)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O
- Properties:
- ChEMBL ID: CHEMBL5273541
- Molecular weight: 393.87
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 56.41
- LogP: 3.53
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MRC5 cells after 72 hrs by resazurin dye based assay
- Assay organism: Homo sapiens
- Assay cell type: MRC5
- Target name: MRC5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1OC(F)(F)F)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1
- Properties:
- ChEMBL ID: CHEMBL4068473
- Molecule type: Small molecule
- Molecular weight: 387.27
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 120.55
- LogP: 2.27
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16000; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3Cl)nc1)C2
- Properties:
- ChEMBL ID: CHEMBL4065239
- Molecule type: Small molecule
- Molecular weight: 470.79
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 101.54
- LogP: 4.38
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of cell stemness in human Huh-7 cells assessed as reduction in size of tumor spheres at 10 uM incubated for 72 hrs followed by incubation in sphere formation medium for 14 days by microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: Huh-7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## 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: N#Cc1cccc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2F)c1
- Properties:
- ChEMBL ID: CHEMBL4867559
- Molecule type: Unknown
- Molecular weight: 550.56
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.53
- LogP: 6.27
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Melatonin receptor type 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)NCCC1=C(C(C)C)Cc2ccc3c(c21)CCO3
- Properties:
- ChEMBL ID: CHEMBL1774517
- Molecule type: Small molecule
- Molecular weight: 314.43
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 50.36
- LogP: 3.3
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.08; units nM; pChEMBL 10.08

## Query Molecule B
- Canonical SMILES: CC(=O)NCCC1=C(Br)Cc2ccc3c(c21)CCO3
- Properties:
- ChEMBL ID: CHEMBL1774521
- Molecule type: Small molecule
- Molecular weight: 322.2
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 2.81
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 10.85
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: A50
- Label type: binary
- Binary semantics: activity
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5084964
- Molecule type: Unknown
- Molecular weight: 397.48
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 111.9
- LogP: 2.69
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.49

## 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 A50; comment Not Active

## Query Molecule B
- Canonical SMILES: N[C@@H](Cc1ccccn1)C(=O)NCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5087198
- Molecule type: Unknown
- Molecular weight: 269.35
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 68.01
- LogP: 1.31
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0