jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Nuclear receptor subfamily 5 group A member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(c1ccccc1)[C@@]12CC[C@H](NS(N)(=O)=O)C1CC(CCCCCCCCCC(=O)O)=C2c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5177743
- Molecular weight: 550.77
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 109.49
- LogP: 6.71
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1800; units nM; pChEMBL 5.75
- type Kd; relation =; value 120; units nM; pChEMBL 6.92
- type Kd; relation =; value 340; units nM; pChEMBL 6.47

## Query Molecule B
- Canonical SMILES: C=C(c1ccccc1)[C@@]12CC[C@@H](O)C1CC(CCCCCCCCCC(=O)O)=C2c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5198453
- Molecular weight: 472.67
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.91
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
- Assay organism: Homo sapiens
- Target name: fMet-Leu-Phe receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCCC(NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL1770475
- Molecule type: Small molecule
- Molecular weight: 440.57
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 70.71
- LogP: 5.18
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 316.23; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: CCOc1ccc2oc(C(=O)NC(CCSC)c3nc4cnccc4[nH]3)c(C)c2c1
- Properties:
- ChEMBL ID: CHEMBL1770476
- Molecule type: Small molecule
- Molecular weight: 424.53
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.04
- LogP: 4.64
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Lactobacillus casei ECF-FolT assessed as inhibition of radiolabelled folic acid uptake pre-incubated for 10 mins followed tritium labeled folic acid addition measured after 30 mins by liquid scintillation analysis
- Assay organism: Lacticaseibacillus casei
- Target name: Energy-coupling factor transporter transmembrane protein EcfT
- Target type: SINGLE PROTEIN
- Target organism: Lactobacillus casei

## Reference Molecule A
- Canonical SMILES: CCCCCCNC(=O)Nc1scc(-c2ccc(Cl)c(Cl)c2)c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5206887
- Molecular weight: 415.34
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 6.12
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## 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 18500; units nM; pChEMBL 4.73

## Query Molecule B
- Canonical SMILES: CN(C(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2403153
- Molecule type: Small molecule
- Molecular weight: 421.31
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.64
- LogP: 6.09
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity of human SIRT3 assessed as deacylation of compound at 50 uM after 1 hr by trypsin developer-based fluorescence assay
- Assay organism: Homo sapiens
- Target name: NAD-dependent protein deacetylase sirtuin-3, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL486686
- Molecule type: Small molecule
- Molecular weight: 557.65
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 175.71
- LogP: 1.5
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.17

## 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: CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCC(=O)O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL2165275
- Molecule type: Small molecule
- Molecular weight: 615.68
- Heavy atoms: 44
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 213.01
- LogP: 1.34
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
- Assay organism: Equus caballus
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: Br.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
- Properties:
- ChEMBL ID: CHEMBL1555
- Preferred name: GALANTAMINE HYDROBROMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 368.27
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 2.43
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9370; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL482673
- Preferred name: AUGUSTIC ACID
- Molecule type: Small molecule
- Molecular weight: 472.71
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 6.2
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.45
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Chitobiosyldiphosphodolichol beta-mannosyltransferase
- 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 = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1083.18; units nM; pChEMBL 5.96

## 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: 7.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ERK1/2 phosphorylation at Thr202/Tyr204 residues in human KYSE520 cells incubated for 1 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: KYSE520
- Target name: Mitogen-activated protein kinase; ERK1/ERK2
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(N)CCN(c2ncc(Sc3cccc(Cl)c3Cl)n3nccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL5426696
- Molecular weight: 408.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.45
- LogP: 4.5
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2785; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: CC1(N)CCN(c2cnc3nc(Sc4cccc(Cl)c4Cl)ccc3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL5433311
- Molecular weight: 420.37
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 67.93
- LogP: 4.8
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Fluorescence quenching in HTS buffer with 7.5 uM CoA assessed as fluorescence signal reduction at 10 uM after 10 mins
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: O=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2c1O
- Properties:
- ChEMBL ID: CHEMBL1329974
- Molecule type: Small molecule
- Molecular weight: 434.45
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 146.84
- LogP: 3.43
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.22

## 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: CN(CCO)c1cc(Sc2nnc(-c3ccccc3)o2)c2nonc2c1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL3416326
- Molecule type: Small molecule
- Molecular weight: 414.4
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 144.45
- LogP: 2.76
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Vascular endothelial growth factor receptor 2(KDR) with DTT (dithiothreitol)
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(/C=C2\C(=O)NN=C2c2cnccn2)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL366079
- Molecule type: Small molecule
- Molecular weight: 303.33
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.03
- LogP: 2.18
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: CCN(CC)CCc1c(C)[nH]c(/C=C2\C(=O)NN=C2c2cnccn2)c1C
- Properties:
- ChEMBL ID: CHEMBL425356
- Molecule type: Small molecule
- Molecular weight: 366.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.27
- LogP: 2.22
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Influenza A virus (A/Puerto Rico/8/34(H1N1)) infected in Balb/c mouse assessed as bronchial wall thickening in lungs at 20 mg/kg qd administered intranasally as single dose at 2 hrs post infection measured after 7 days post infection by hematoxylin and eosin staining based microscopic analysis
- Assay organism: Influenza A virus
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCc2cn(CC(Cn3cc(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)(Cn3cc(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)Cn3cc(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
- Properties:
- ChEMBL ID: CHEMBL4549718
- Molecule type: Unknown
- Molecular weight: 4004.29
- Heavy atoms: 277
- Hydrogen bond donors: 32
- Hydrogen bond acceptors: 88
- TPSA: 1431.16
- LogP: -13.38
- Rotatable bonds: 188
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.01

## 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: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
- Properties:
- ChEMBL ID: CHEMBL222813
- Preferred name: ZANAMIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 332.31
- Heavy atoms: 23
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 198.22
- LogP: -3.58
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.18

## 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: Antiproliferative activity against human HL60 cells
- 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: COc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL207368
- Molecule type: Small molecule
- Molecular weight: 330.38
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 46.15
- LogP: 3.9
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)cc(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL311636
- Preferred name: 8Z-3,4',5-TRIMETHOXYSTILBENE
- Molecule type: Small molecule
- Molecular weight: 270.33
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 27.69
- LogP: 3.88
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human EIF6 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Eukaryotic translation initiation factor 6
- 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 = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2999.42; units nM; pChEMBL 5.52

## 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: 6.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MOLT4 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MOLT-4
- Target name: MOLT-4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL4247553
- Molecule type: Small molecule
- Molecular weight: 666.15
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 153.94
- LogP: 6.44
- Rotatable bonds: 11
- Ring count: 4
- 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 = 4.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44380; units nM; pChEMBL 4.35

## Query Molecule B
- Canonical SMILES: Cc1cc2c(C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
- Properties:
- ChEMBL ID: CHEMBL4247875
- Molecule type: Small molecule
- Molecular weight: 490.51
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 155.52
- LogP: 5.57
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VLA-4 binding to recombinant human VCAM using Ramos cell assay
- Assay cell type: Ramos
- Target name: Integrin alpha-4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CCCNC1=O
- Properties:
- ChEMBL ID: CHEMBL274280
- Molecule type: Small molecule
- Molecular weight: 538.69
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 170.85
- LogP: 1.17
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 480; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL16475
- Molecule type: Protein
- Molecular weight: 639.71
- Heavy atoms: 43
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 231.54
- LogP: -1.16
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of YES
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase Yes
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(NC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1091513
- Preferred name: MRK-560
- Molecule type: Small molecule
- Molecular weight: 517.93
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.31
- LogP: 4.67
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.58

## 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 % Control; relation =; value 89; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(NCCCC1CCCCC1)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL4531775
- Preferred name: SR-321
- Molecule type: Unknown
- Molecular weight: 512.58
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.02
- LogP: 5.91
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0