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: Inhibition of N-terminal GST-fused human EGFR L858R/T790M double mutant cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate incubated for 20 mins by Mobility shift assay
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCN(c2ccc(Nc3nc(Oc4ccc5ccc(=O)[nH]c5c4)c4sccc4n3)c(OC)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4791108
- Molecule type: Unknown
- Molecular weight: 528.64
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 95.61
- LogP: 5.22
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 330; units nM; pChEMBL 6.48

## Query Molecule B
- Canonical SMILES: COc1cc(N2CCN(C)CC2)ccc1Nc1nc(Oc2ccc3ccc(=O)[nH]c3c2)c2sccc2n1
- Properties:
- ChEMBL ID: CHEMBL4800533
- Molecule type: Unknown
- Molecular weight: 514.61
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 95.61
- LogP: 4.83
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 6.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility in acetone at 1.5 mg sonicated for 45 mins followed by centrifugation for 45 mins by UV/Vis spectroscopy
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CSSCCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4c3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL2158596
- Molecule type: Small molecule
- Molecular weight: 684.24
- Heavy atoms: 47
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 130.32
- LogP: 8.08
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.06

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

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text soluble

## Query Molecule B
- Canonical SMILES: CSSC(C)(C)CCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4c3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL2158588
- Molecule type: Small molecule
- Molecular weight: 726.32
- Heavy atoms: 50
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 130.32
- LogP: 9.25
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: PROTAC activity at CRBN/BTK in human Ramos cells assessed as induction of BTK degradation at 100 nM incubated for 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: Ramos
- Target name: Protein cereblon/Tyrosine-protein kinase BTK
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(CC2CN(c3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)CC1
- Properties:
- ChEMBL ID: CHEMBL5633564
- Molecular weight: 711.78
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 168.88
- LogP: 4.04
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- 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: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(CC2CCN(c3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL5633384
- Molecular weight: 739.84
- Heavy atoms: 55
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 168.88
- LogP: 4.82
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of NF-kappaB expression in Homo sapiens (human) HL60 cells at 15 uM after 4 hr by RT-PCR analysis
- 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: C/C=C(/C)C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2413417
- Preferred name: Reduced Lantadene A
- Molecule type: Small molecule
- Molecular weight: 554.81
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.83
- LogP: 7.72
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.21

## 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(C)=CC(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2413416
- Preferred name: Reduced Lantadene B
- Molecule type: Small molecule
- Molecular weight: 554.81
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.83
- LogP: 7.72
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TRKC (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: BaF3
- Target name: NT-3 growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cnn3c(N)c(-c4nccs4)c(OC4CCN(C)CC4)nc23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4636995
- Molecule type: Unknown
- Molecular weight: 466.57
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 100.03
- LogP: 3.59
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.46

## 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 IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: COC(=O)Nc1ccc(-c2c(OC3CCN(C)CC3)nc3c(-c4ccc(OC)c(OC)c4)cnn3c2N)cc1
- Properties:
- ChEMBL ID: CHEMBL4634073
- Molecule type: Unknown
- Molecular weight: 532.6
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 125.47
- LogP: 4.31
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MCF7 cells assessed as increase in cleaved PARP level at 6 uM after 72 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(CCO)cc2cc(-c3ccc(O)cc3)oc12
- Properties:
- ChEMBL ID: CHEMBL4744477
- Molecule type: Unknown
- Molecular weight: 284.31
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.83
- LogP: 3.35
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.77

## 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: COc1cc2oc(-c3ccc(O)cc3)cc2cc1CCO
- Properties:
- ChEMBL ID: CHEMBL4792330
- Molecule type: Unknown
- Molecular weight: 284.31
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.83
- LogP: 3.35
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of papaya papain using Z-Phe-Arg-pNA substrate by spectrophotometry
- Assay organism: Carica papaya
- Target name: Papain
- Target type: SINGLE PROTEIN
- Target organism: Carica papaya

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)c1ccc(CN=[N+]=[N-])cc1)C(=O)NCC#N
- Properties:
- ChEMBL ID: CHEMBL3357468
- Molecule type: Small molecule
- Molecular weight: 328.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 130.75
- LogP: 2.28
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2270; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: N#CCNC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(CN=[N+]=[N-])cc1
- Properties:
- ChEMBL ID: CHEMBL3357956
- Molecule type: Small molecule
- Molecular weight: 376.42
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 130.75
- LogP: 2.87
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for 5-hydroxytryptamine 1D receptor in Cos-7 transfected cell type using [3H]5-CT as radioligand
- Target name: 5-hydroxytryptamine receptor 1D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)Nc2ccc(-c3ccncc3)cc2)cc1/C=C\CN(C)C
- Properties:
- ChEMBL ID: CHEMBL2111779
- Molecule type: Small molecule
- Molecular weight: 387.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 4.58
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 169; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)Nc2ccc(-c3ccncc3)cc2)cc1C#CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL118360
- Molecule type: Small molecule
- Molecular weight: 385.47
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 3.92
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant full length human HDAC3 expressed in insect Sf9 cells by EMSA analysis
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc(CN(C2CC2)S(=O)(=O)c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5193014
- Molecular weight: 364.4
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.71
- LogP: 2.3
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 841; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: CC(C)N(Cc1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
- Properties:
- ChEMBL ID: CHEMBL5179295
- Molecular weight: 438.37
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.71
- LogP: 3.1
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]lleDelt2 from DOR in Wistar rat whole brain membranes after 45 mins by liquid scintillation counting method
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4217792
- Molecule type: Small molecule
- Molecular weight: 1199.18
- Heavy atoms: 82
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 16
- TPSA: 399.9
- LogP: 0
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5.25; units nM; pChEMBL 8.28

## Query Molecule B
- Canonical SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSCc2cccc(c2)CSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4204649
- Molecule type: Small molecule
- Molecular weight: 1303.33
- Heavy atoms: 90
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 16
- TPSA: 399.9
- LogP: 1.79
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 8.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human C-terminal His-tagged HDAC9 (604 to 1066 residues) expressed in baculovirus expression system using Nepsilon-Trifluoroacetyl L-lysine substrate by fluorescent microplate reader assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1cc(F)c(Cn2nnnc2-c2cccs2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL4862563
- Molecule type: Unknown
- Molecular weight: 337.31
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.93
- LogP: 1.85
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.56

## 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 658; units nM; pChEMBL 6.18

## Query Molecule B
- Canonical SMILES: O=C(NO)c1cc(F)c(Cn2nnc(-c3ncccn3)n2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL4470373
- Molecule type: Unknown
- Molecular weight: 333.26
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 118.71
- LogP: 0.58
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Immunostimulatory activity in mouse DN32.D3 NKT hybridoma cells assessed as IL-2 production after 16 hrs by ELISA
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL384200
- Preferred name: RGI-7000
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 858.34
- Heavy atoms: 60
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 168.94
- LogP: 10.48
- Rotatable bonds: 44
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.98
- QED: 0.03

## 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: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C[C@H](O)CCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL2058175
- Molecule type: Small molecule
- Molecular weight: 842.34
- Heavy atoms: 59
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 148.71
- LogP: 11.51
- Rotatable bonds: 44
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.98
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carboxylesterase 1 after 24 hrs
- Assay organism: Homo sapiens
- Target name: Liver carboxylesterase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC(O)(CSCCc1ccccc1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL510996
- Molecule type: Small molecule
- Molecular weight: 266.28
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 40.46
- LogP: 2.21
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6.03; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: CCCCCCOCC(O)(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL449475
- Molecule type: Small molecule
- Molecular weight: 230.23
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 1.83
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 9
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Mitogen-activated protein kinase kinase kinase 13
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(N3CCC(F)(F)C3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL3393333
- Molecule type: Small molecule
- Molecular weight: 440.5
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 77.31
- LogP: 3.52
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)nc1OC(F)F
- Properties:
- ChEMBL ID: CHEMBL5271972
- Molecular weight: 417.42
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 102.52
- LogP: 1.69
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Uncompetitive inhibition of Escherichia coli DXPS assessed as inhibition constant in presence of fixed concentration of GAP and varying concentration of pyruvate by Lineweaver-burk plot analysis
- Assay organism: Escherichia coli
- Target name: 1-deoxy-D-xylulose-5-phosphate synthase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli (strain K12)

## Reference Molecule A
- Canonical SMILES: CC1(C)C(=O)ON(Cc2ccccc2Cl)C1=O
- Properties:
- ChEMBL ID: CHEMBL2289499
- Preferred name: KETOCLOMAZONE
- Molecule type: Small molecule
- Molecular weight: 253.69
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.61
- LogP: 2.17
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 83600; units nM; pChEMBL 4.08

## Query Molecule B
- Canonical SMILES: CC(C)(C(=O)[O-])C(=O)N(O)Cc1ccccc1Cl.[K+]
- Properties:
- ChEMBL ID: CHEMBL5571246
- Molecular weight: 309.79
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.67
- LogP: -2.16
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.29