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 HDAC6
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL402363
- Preferred name: AZUMAMIDE E
- Molecule type: Small molecule
- Molecular weight: 514.62
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 153.7
- LogP: 1.31
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on U937 cell morphology assessed as irregular membrane protrusions at 0.39 ug/ml after 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C(=O)N(C/C=C/c2ccccc2)c2c(Br)cc(Br)cc21
- Properties:
- ChEMBL ID: CHEMBL388910
- Molecule type: Small molecule
- Molecular weight: 421.09
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.38
- LogP: 4.45
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.69

## 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)CCN1C(=O)C(=O)c2cc(Br)cc(Br)c21
- Properties:
- ChEMBL ID: CHEMBL396016
- Molecule type: Small molecule
- Molecular weight: 375.06
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.38
- LogP: 3.79
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to double stranded DNA AT15-2AT (unknown origin) incubated for 0.5 hrs in presence of different concentration DNA by fluorescence spectra analysis
- Assay organism: Not specified
- Target name: dsDNA
- Target type: NUCLEIC-ACID
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC
- Properties:
- ChEMBL ID: CHEMBL13045
- Preferred name: CHELERYTHRINE
- Molecule type: Small molecule
- Molecular weight: 348.38
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.8
- LogP: 3.72
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 1
- Fraction Csp3: 0.19
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1120; units nM; pChEMBL 5.95

## Query Molecule B
- Canonical SMILES: C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3
- Properties:
- ChEMBL ID: CHEMBL417799
- Preferred name: SANGUINARIUM
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 332.34
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.8
- LogP: 3.43
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 1
- Fraction Csp3: 0.15
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus expression system using fluorescein-PKC as substrate preincubated for 5 mins followed by substrate addition measured after 60 mins in presence of ATP by Lathascreen TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Protein kinase C theta type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CC1CCCN1c1ccc(F)c(-n2c(=O)[nH]c3ncccc32)n1
- Properties:
- ChEMBL ID: CHEMBL4063243
- Molecule type: Small molecule
- Molecular weight: 355.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.81
- LogP: 3.26
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(N2CCNCC2c2ccccc2)nc1-n1c(=O)[nH]c2ncccc21
- Properties:
- ChEMBL ID: CHEMBL4100381
- Molecule type: Small molecule
- Molecular weight: 397.44
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.63
- LogP: 2.13
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 8.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against HEK293T cells at 50 uM
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: HEK-293T
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc2scnc2c1)c1noc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5197796
- Molecular weight: 295.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.02
- LogP: 3.69
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## 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=C(Nc1cccc(Cl)c1)c1noc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5202378
- Molecular weight: 272.69
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.13
- LogP: 3.73
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Apparent antagonist activity determined by measuring the ability to inhibit stimulation of [35S]GTP-gamma-S, binding to opioid receptor delta 1 in guinea pig caudate membranes
- Assay organism: Cavia porcellus
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL610261
- Molecule type: Small molecule
- Molecular weight: 487
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 65.82
- LogP: 4.81
- Rotatable bonds: 3
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.18; units nM; pChEMBL 9.74

## Query Molecule B
- Canonical SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@H]3[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL611688
- Molecule type: Small molecule
- Molecular weight: 430.94
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.59
- LogP: 4.91
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MOLP-2 cells assessed as reduction in cell viability after 4 days by CellTiter-Blue assay
- Assay organism: Homo sapiens
- Assay cell type: MOLP-2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C(=O)c1ccccc1)[C@@H]1C[C@@]2(C)O[C@@](C)(C1)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL4790597
- Molecule type: Unknown
- Molecular weight: 554.65
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.5
- LogP: 6.46
- Rotatable bonds: 2
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.4; units nM; pChEMBL 9.4

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc3oc(C(=O)c4cc5cc(OC(=O)N6CCC(N7CCCCC7)CC6)ccc5[nH]4)cc3c2)no1.Cl
- Properties:
- ChEMBL ID: CHEMBL4765060
- Molecule type: Unknown
- Molecular weight: 689.21
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 145.94
- LogP: 7.95
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 8.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Immunostimulation activity in BALB/c mouse assessed as stimulation of peritoneal macrophages measured 1 to 3 days post compound injection
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](S[C@H]4[C@H](O)[C@@H](CO)OC(O)[C@@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3360823
- Molecule type: Small molecule
- Molecular weight: 682.65
- Heavy atoms: 45
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 21
- TPSA: 338.6
- LogP: -9.03
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.1

## 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: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](S[C@@H]3[C@@H](O)[C@H](S[C@H]4[C@H](O)[C@@H](CO)OC(O)[C@@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3360825
- Molecule type: Small molecule
- Molecular weight: 698.72
- Heavy atoms: 45
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 21
- TPSA: 329.37
- LogP: -8.32
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi infected in po dosed CD1 mouse assessed as prevention of inflammatory infiltrates in heart administered daily for 14 days measured on day 45
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: COCCNC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
- Properties:
- ChEMBL ID: CHEMBL575591
- Molecule type: Small molecule
- Molecular weight: 256.22
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 119
- LogP: 0.47
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.33

## 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: CCCCNC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
- Properties:
- ChEMBL ID: CHEMBL574947
- Molecule type: Small molecule
- Molecular weight: 254.25
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.77
- LogP: 1.62
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha-induced STAT phosphorylation by flow cytometry
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: JAK1/TYK2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#C[C@@H]1C[C@H]1C(=O)N[C@@]12C[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2
- Properties:
- ChEMBL ID: CHEMBL4644138
- Molecule type: Unknown
- Molecular weight: 412.43
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 131.99
- LogP: 0.4
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 153; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: O=C(N[C@@]12C[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2)C1CC1
- Properties:
- ChEMBL ID: CHEMBL4640981
- Molecule type: Unknown
- Molecular weight: 387.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 108.2
- LogP: 0.65
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate after 1 to 2 hrs by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCCCCCC(=O)NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N\O
- Properties:
- ChEMBL ID: CHEMBL4290191
- Molecule type: Small molecule
- Molecular weight: 895.85
- Heavy atoms: 58
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 214.03
- LogP: 5.15
- Rotatable bonds: 19
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 709; units nM; pChEMBL 6.15

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2/C=N/OCCCCCC(=O)NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N\O
- Properties:
- ChEMBL ID: CHEMBL4280303
- Molecule type: Small molecule
- Molecular weight: 911.85
- Heavy atoms: 59
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 15
- TPSA: 234.26
- LogP: 4.85
- Rotatable bonds: 19
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 5.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human FFAR4 expressed in CHO cells assessed as beta-arrestin recruitment at 10 uM after 90 mins by beta-galactosidase complementation assay
- Assay organism: Homo sapiens
- Target name: Free fatty acid receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccc(F)cc2C1Cc1c[nH]c2ccc(F)cc12
- Properties:
- ChEMBL ID: CHEMBL4068351
- Molecule type: Small molecule
- Molecular weight: 298.29
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 44.89
- LogP: 3.72
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.74

## 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: Fc1ccc2c(Cc3c[nH]c4cc(F)ccc34)c[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL4082668
- Molecule type: Small molecule
- Molecular weight: 282.29
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 0
- TPSA: 31.58
- LogP: 4.52
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: MIC80
- Label type: binary
- Binary semantics: activity
- Target name: Enterococcus faecalis
- Target type: ORGANISM
- Target organism: Enterococcus faecalis

## Reference Molecule A
- Canonical SMILES: NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1747
- Preferred name: TOBRAMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 467.52
- Heavy atoms: 32
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 14
- TPSA: 268.17
- LogP: -6.3
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.17

## 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 MIC80; comment Not Active
- type MIC80; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.O=S(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL4760775
- Molecule type: Unknown
- Molecular weight: 1301.58
- Heavy atoms: 90
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 20
- TPSA: 565.26
- LogP: -5.9
- Rotatable bonds: 29
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to methicillin-resistant Staphylococcus aureus ProRS expressed in Escherichia coli assessed as dissociation constant in presence of 0.2 nM ATP by microscale thermophoresis assay
- Assay organism: Staphylococcus aureus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(C[C@@H]1CCCCN1)Cn1cnc2cc(Cl)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL5178546
- Molecular weight: 337.78
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.99
- LogP: 2.29
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.93

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 8330; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL1197091
- Preferred name: HALOFUGINONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 414.69
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.22
- LogP: 1.88
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1cc2sc(N[C@@H]3CCCC[C@@H]3OCc3ccccc3)nc2cc1Cl
- Properties:
- ChEMBL ID: CHEMBL556902
- Molecule type: Small molecule
- Molecular weight: 390.91
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 34.15
- LogP: 6.03
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.58

## 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 60810; units nM; pChEMBL 4.22

## Query Molecule B
- Canonical SMILES: C[C@H](Nc1nc2cc(Cl)c(F)cc2s1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL1909442
- Molecule type: Small molecule
- Molecular weight: 312.84
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 24.92
- LogP: 5.47
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.14