jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 IIIB harboring F227L/V106A double mutant infected in MT4 cells assessed as reduction in virus induced cytopathic effect incubated for 5 days by MTT method
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COC(=O)CCCn1cc(CN2CCC(Nc3nccc(Oc4c(C)cc(/C=C/C#N)cc4C)n3)CC2)nn1
- Properties:
- ChEMBL ID: CHEMBL5618726
- Molecular weight: 530.63
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 131.08
- LogP: 4.04
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.29

## 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 EC50; relation =; value 830; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3cn(CC(=O)NC4CC4)nn3)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL5618853
- Molecular weight: 501.6
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 133.88
- LogP: 2.7
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.49
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: 2x TG
- Label type: binary
- Binary semantics: activity
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1=O)C(=O)c1nccs1
- Properties:
- ChEMBL ID: CHEMBL162461
- Molecule type: Small molecule
- Molecular weight: 535.65
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 178.65
- LogP: -0.25
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.12

## 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 2x TG; comment Not Active

## Query Molecule B
- Canonical SMILES: N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1=O)C(=O)c1nccs1
- Properties:
- ChEMBL ID: CHEMBL163174
- Molecule type: Small molecule
- Molecular weight: 571.69
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 178.65
- LogP: 0.76
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MCF7 cells
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C(/C)C(=O)O[C@H]1C[C@@H](O)C2=CC(=O)C(C(C)(C)O)=C[C@]2(C)[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL513804
- Molecule type: Small molecule
- Molecular weight: 348.44
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 2.48
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- 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: C/C=C(/C)C(=O)O[C@H]1C[C@H]2O[C@]23Cc2occ(C)c2C[C@]3(C)[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL443378
- Molecule type: Small molecule
- Molecular weight: 330.42
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.97
- LogP: 3.75
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ERbeta (unknown origin) by renilla luciferase assay
- Assay organism: Homo sapiens
- Target name: Estrogen receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(OCCNCCCCCCN)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5562856
- Molecular weight: 458.65
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 67.51
- LogP: 6.25
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9000; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)/C(=C/c2ccc(OC)c(O)c2)c2cc(OC)c(OC)c(OC)c2)cc1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL5572046
- Molecular weight: 731.84
- Heavy atoms: 54
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 127.15
- LogP: 8.28
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 8.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity in human NHBE cells assessed as luciferase activity after 40 hrs by CellTiter-Glo luminescent cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: NHBE
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CN(/C=C/c1n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc2[n+]1CCc1ccccc1)c1ccccc1.[I-]
- Properties:
- ChEMBL ID: CHEMBL1688492
- Molecule type: Small molecule
- Molecular weight: 690.65
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 24.94
- LogP: 5.55
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CC[n+]1c(/C=C/N(C)c2ccccc2)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21
- Properties:
- ChEMBL ID: CHEMBL1186409
- Molecule type: Small molecule
- Molecular weight: 487.65
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 24.94
- LogP: 7.32
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 1
- Fraction Csp3: 0.1
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]MPEP binding to mGluR5 in rat brain membrane
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(NC(=O)c2cccc(-c3ccccc3)c2)n1
- Properties:
- ChEMBL ID: CHEMBL377935
- Molecule type: Small molecule
- Molecular weight: 288.35
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.99
- LogP: 4.31
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7300; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: Cc1cccc(NC(=O)c2cccc(Oc3ccccc3)c2)n1
- Properties:
- ChEMBL ID: CHEMBL212467
- Molecule type: Small molecule
- Molecular weight: 304.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.22
- LogP: 4.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MIAPaCa2 cells after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: MIA PaCa-2
- Target name: MIA PaCa-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC)cc1O
- Properties:
- ChEMBL ID: CHEMBL18351
- Molecule type: Small molecule
- Molecular weight: 404.37
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 116.82
- LogP: 2.91
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.64

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

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

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC)cc1N
- Properties:
- ChEMBL ID: CHEMBL1643903
- Molecule type: Small molecule
- Molecular weight: 403.39
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 122.61
- LogP: 2.79
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 7.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in Swiss albino mouse assessed as clinical changes in salivation at 1000 mg/kg, ip administered as single dose measured after 4 hrs
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)CC2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4754218
- Molecule type: Unknown
- Molecular weight: 386.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 114.61
- LogP: 1.79
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: O=C1CCCCC1C1CC(=O)N(Cc2ccccc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL4746020
- Molecule type: Unknown
- Molecular weight: 285.34
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 54.45
- LogP: 2.32
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant SIRT3 assessed as lysine deacetylation at 10 uM relative to control
- Target name: NAD-dependent protein deacetylase sirtuin-3, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C(=O)c1cccc(S(=O)(=O)N(C)c2ccc(C(F)(F)F)cc2)c1)c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL2016750
- Molecule type: Small molecule
- Molecular weight: 527.36
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 57.69
- LogP: 5.57
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.44

## 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: CN(C(=O)c1cccc(S(=O)(=O)N(C)c2ccc(Br)cc2)c1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2016746
- Molecule type: Small molecule
- Molecular weight: 493.81
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 57.69
- LogP: 5.2
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on lysosome size and distribution in human SK-NBE cell clone assessed as at 20 uM incubated for 48 hrs by LAMP1 staining based indirect immunofluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: SK-N-BE(2)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cl.OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL460785
- Preferred name: DUVOGLUSTAT HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 199.63
- Heavy atoms: 12
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 92.95
- LogP: -2.54
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.32

## 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: COCCCCCCCCCN1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1CO.Cl
- Properties:
- ChEMBL ID: CHEMBL5395149
- Molecular weight: 355.9
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 93.39
- LogP: 0.54
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of twitch in Charles River rat diaphragm at 60 mg/L after 5 mins
- Assay organism: Rattus norvegicus
- Assay tissue: Diaphragm
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(-c2ccc(/C=N/N3CC(=O)NC3=O)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL3276948
- Molecule type: Small molecule
- Molecular weight: 326.31
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.01
- LogP: 1.79
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1ccc(-c2ccc(/C=N/N3CC(=O)NC3=O)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL3276940
- Molecule type: Small molecule
- Molecular weight: 284.28
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.93
- LogP: 1.41
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for inhibition of rat liver microsomal HMG-CoA reductase
- Target name: 3-hydroxy-3-methylglutaryl-coenzyme A reductase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL503
- Preferred name: LOVASTATIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 404.55
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 4.2
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.67

## 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: CC[C@H](C)C(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CCC(CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL321906
- Molecule type: Small molecule
- Molecular weight: 518.74
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 5.42
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of C-terminal 6-His tagged Plasmodium falciparum M17 aminopeptidase (85 to 605 residues) expressed in Escherichia coli BL21 (DE3) cells using H-Leu-NHMec as substrate at less than 500 nM preincubated for 10 mins followed by substrate addition by spectrofluorimetric analysis
- Assay organism: Plasmodium falciparum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccccc1NCC(=O)NC(C(=O)NO)c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL5417578
- Molecular weight: 408.25
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 99.69
- LogP: 2.23
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cccc(NCC(=O)NC(C(=O)NO)c2ccc(Br)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL5420788
- Molecular weight: 408.25
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 99.69
- LogP: 2.23
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human His-tagged PDK4 expressed in Escherichia coli using PDH E1 as substrate measured after 30 mins by Kinase-Glo luminescence assay
- Assay organism: Homo sapiens
- Target name: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4434895
- Molecule type: Unknown
- Molecular weight: 466.6
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 4.23
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6900; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
- Properties:
- ChEMBL ID: CHEMBL3727577
- Molecule type: Small molecule
- Molecular weight: 552.97
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 115.65
- LogP: 5.24
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human K562 cells in presence of 10% fetal bovine serum
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc(-c2cc(-c3ccsc3)nc(-c3ccccc3Cl)c2)o1
- Properties:
- ChEMBL ID: CHEMBL591255
- Molecule type: Small molecule
- Molecular weight: 372.28
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.03
- LogP: 7.04
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17240; units nM; pChEMBL 4.76

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2cc(-c3ccc(Cl)o3)cc(-c3ccsc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL604573
- Molecule type: Small molecule
- Molecular weight: 351.86
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.03
- LogP: 6.7
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human ES2 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: ES2
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(CN1C(=O)C2(OCCCCO2)c2cc(Br)ccc21)Nc1ccc(C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL3593626
- Molecule type: Small molecule
- Molecular weight: 490.31
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 117.2
- LogP: 2.53
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3600; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: O=C(CN1C(=O)C2(OCCCCO2)c2cc(Cl)ccc21)Nc1ccc(C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL3593624
- Molecule type: Small molecule
- Molecular weight: 445.86
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 117.2
- LogP: 2.42
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 4.6