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 short OGT (unknown origin)
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(CSc2nc(-c3cccs3)c3c(c2C(=O)O)CCCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL1316595
- Molecule type: Small molecule
- Molecular weight: 406.53
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.98
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60000; units nM; pChEMBL 4.22

## Query Molecule B
- Canonical SMILES: O=C(O)C1CC(=O)N(CC23CC4CC(CC(C4)C2)C3)/C(=N/c2ccc(Cl)cc2)S1
- Properties:
- ChEMBL ID: CHEMBL3596390
- Molecule type: Small molecule
- Molecular weight: 432.97
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.97
- LogP: 4.96
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK1
- Target name: Interleukin-1 receptor-associated kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1cnc(Nc2ccccc2)nc1Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL491758
- Molecule type: Small molecule
- Molecular weight: 280.31
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 49.84
- LogP: 4.1
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.75

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

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 398.11; units nM; pChEMBL 6.4; comment active

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc2nc(-c3n[nH]c4ccccc34)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL1970104
- Molecule type: Small molecule
- Molecular weight: 290.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.36
- LogP: 4.4
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: PROTAC activity at CRBN/GSPT1 in human MB004 cells assessed as induction of GSPT1 degradation at 0 to 10 uM measured after 4 to 24 hrs by immunoblot analysis
- Assay organism: Homo sapiens
- Assay cell type: MB004
- Target name: Protein cereblon/GSPT1
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL5084741
- Molecule type: Unknown
- Molecular weight: 461.88
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 129.72
- LogP: 1.85
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.67

## 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: O=C1CCC(N2C(=O)c3ccc(NS(=O)(=O)c4ccccc4OC(F)(F)F)cc3C2=O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5094191
- Molecule type: Unknown
- Molecular weight: 497.41
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 138.95
- LogP: 1.79
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuromuscular blocking activity in Wistar rat tibialis muscle assessed as reduction in tetanus stimulated muscle twitches at 100 mg/kg, ip
- Assay organism: Rattus norvegicus
- Assay tissue: Tibialis
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1200527
- Preferred name: ATRACURIUM BESYLATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1243.5
- Heavy atoms: 87
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 18
- TPSA: 240.84
- LogP: 9.25
- Rotatable bonds: 26
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.02

## 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: C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]
- Properties:
- ChEMBL ID: CHEMBL983
- Preferred name: SUCCINYLCHOLINE CHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 361.31
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: -5.73
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SKOV3 cells after 4 hrs under aerobic conditions
- 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: COc1ccc(/C=C/C(=O)N2CC(CCl)c3c2cc(O)c2ncccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL569396
- Molecule type: Small molecule
- Molecular weight: 394.86
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.66
- LogP: 4.33
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.29; units nM; pChEMBL 9.54

## Query Molecule B
- Canonical SMILES: COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(O)c3ncccc43)[nH]c2c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL583045
- Molecule type: Small molecule
- Molecular weight: 467.91
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.91
- LogP: 4.43
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 9.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Ctrl
- Label type: binary
- Binary semantics: activity
- Assay description: A2A (h) Eurofins-Cerep binding assay
- Assay organism: Homo sapiens
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2
- Properties:
- ChEMBL ID: CHEMBL280164
- Preferred name: APAFANT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 455.97
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 72.61
- LogP: 3.43
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- 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 % Ctrl; relation =; value 104; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(O)CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL3920271
- Molecule type: Small molecule
- Molecular weight: 512.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.74
- LogP: 4.66
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at mu opioid receptor assessed as inhibition of forskolin-induced cAMP production in human SH-SY5Y cells pretreated for 24 hrs with excess ligand after 15 mins
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL504973
- Molecule type: Protein
- Molecular weight: 593.69
- Heavy atoms: 43
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 221.53
- LogP: -0.28
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 49.2; units nM; pChEMBL 7.31

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL455502
- Molecule type: Protein
- Molecular weight: 683.81
- Heavy atoms: 50
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 221.53
- LogP: 1.33
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 6.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Proteus mirabilis PCM 543 assessed as reduction in viability measured for 3 hrs by MTT assay
- Assay organism: Proteus mirabilis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1-n1[se]c2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL5094204
- Molecule type: Unknown
- Molecular weight: 288.21
- Heavy atoms: 17
- Hydrogen bond acceptors: 1
- TPSA: 22
- LogP: 2.36
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.63

## 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=c1c2ccccc2[se]n1-c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL5437031
- Molecular weight: 308.63
- Heavy atoms: 17
- Hydrogen bond acceptors: 1
- TPSA: 22
- LogP: 2.7
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Cell Viability - LYMP2-019. CellTiter-Glo luminescent cell viability assay (Promega), as a homogeneous method to measure the number of viable cells in culture was used. The end point readout of this assay is based on quantitation of intracellular ATP, an indicator of metabolic activity, using the luciferase reaction. (Class of assay: confirmatory)
- Assay organism: Homo sapiens
- Assay cell type: Lymphoblastoid cell
- Target name: Lymphoblastoid cell
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
- Properties:
- ChEMBL ID: CHEMBL289277
- Preferred name: EMODIN
- Molecule type: Small molecule
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 1.89
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Potency; relation =; value 50118.7; units nM; pChEMBL 4.3; comment Inconclusive

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL64894
- Preferred name: GENTIAN VIOLET
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 407.99
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 9.49
- LogP: 1.46
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: L/CE
- Label type: binary
- Binary semantics: activity
- Assay description: Tested for ability to reduce liver cholesterol ester (L/CE) levels in the cholesterol fed hamster model at a dose of 50 mg/kg; NE: No effect
- Assay organism: Cricetulus griseus
- Assay tissue: Liver
- Target name: Cricetinae gen. sp.
- Target type: ORGANISM
- Target organism: Cricetinae gen. sp.

## Reference Molecule A
- Canonical SMILES: COc1ccc([C@@H]2C[C@@H](CCCCc3ccccc3)C(=O)N2c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL322432
- Molecule type: Small molecule
- Molecular weight: 399.53
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.54
- LogP: 6.2
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- 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 L/CE; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc([C@@H]2C[C@@H](CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL101410
- Molecule type: Small molecule
- Molecular weight: 415.53
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.77
- LogP: 5.82
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]R1881 from androgen receptor in human LNCAP cells
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL2105738
- Preferred name: GALETERONE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 388.56
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.05
- LogP: 5.81
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 845; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL409
- Preferred name: BICALUTAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 430.38
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 107.26
- LogP: 2.88
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimicrobial activity against Plasmodium vivax at the trophozoites by microscopy treated during ring stage
- Assay organism: Plasmodium vivax
- Target name: Plasmodium vivax
- Target type: ORGANISM
- Target organism: Plasmodium vivax

## Reference Molecule A
- Canonical SMILES: OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
- Properties:
- ChEMBL ID: CHEMBL416956
- Preferred name: MEFLOQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 378.32
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.15
- LogP: 4.45
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12.5; units nM; pChEMBL 7.9

## Query Molecule B
- Canonical SMILES: CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl
- Properties:
- ChEMBL ID: CHEMBL1630
- Molecule type: Small molecule
- Molecular weight: 392.33
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 48.39
- LogP: 5.6
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC6 using Fluor-de-Lys as substrate at 100 uM by spectrofluorometry
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC(=S)NCc1ccc(F)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1545737
- Molecule type: Small molecule
- Molecular weight: 288.35
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 41.13
- LogP: 2.63
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.85

## 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: O=C(NC(=S)Nc1ccccc1)c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL1834365
- Molecule type: Small molecule
- Molecular weight: 274.32
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 41.13
- LogP: 2.95
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Loss of viability of cortical neuron at 100 uM after 24 hrs
- Assay organism: Mus musculus
- Assay cell type: Cortical neurone
- Target name: Cortical neurone
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL207538
- Preferred name: BREXANOLONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 318.5
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 4.6
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL379949
- Molecule type: Small molecule
- Molecular weight: 304.47
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 4.21
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against ciprofloxacin-susceptible Haemophilus influenzae assessed as percent susceptible isolates by CLSI M7-A7 method
- Assay organism: Haemophilus influenzae
- Target name: Haemophilus influenzae
- Target type: ORGANISM
- Target organism: Haemophilus influenzae

## Reference Molecule A
- Canonical SMILES: N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
- Properties:
- ChEMBL ID: CHEMBL1201760
- Preferred name: BESIFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 393.85
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.56
- LogP: 3.14
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.84

## 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: CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL29
- Preferred name: PENICILLIN G
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 334.4
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.71
- LogP: 0.86
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0