jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant GST-tagged mouse SPSB2 (12 to 224 residues) expressed in Escherichia coli BL21 (DE3)/ full length iNOS (unknown origin) interaction in LPS/IFN-gamma-stimulated mouse BMDM assessed as reduction in iNOS level preincubated for 2 hrs measured after 1 hr by Western blot analysis
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(=O)O)OCC(=O)N(C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4472472
- Molecule type: Unknown
- Molecular weight: 657.64
- Heavy atoms: 46
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 11
- TPSA: 341.61
- LogP: -6.04
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.11

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(=O)O)OCc2ccccc2NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4443200
- Molecule type: Unknown
- Molecular weight: 676.68
- Heavy atoms: 48
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 10
- TPSA: 321.3
- LogP: -3.39
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Biodistribution in wild type mouse brain at 11.1 MBq, iv after 30 mins by autoradiography
- Assay organism: Mus musculus
- Assay tissue: Brain
- Target name: Brain
- Target type: TISSUE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CNc1ccc(-c2cc3cc(OCCOCCOCC[18F])ccc3o2)cn1
- Properties:
- ChEMBL ID: CHEMBL1774458
- Molecule type: Small molecule
- Molecular weight: 373.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 65.75
- LogP: 3.92
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.51

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: CNc1ccc(-c2cc3cc(OCCOCCOCC[18F])ccc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL1774459
- Molecule type: Small molecule
- Molecular weight: 372.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 52.86
- LogP: 4.52
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells after 48 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: O=C(/C=C\Nc1ccc2ncccc2c1)c1c(-c2ccccc2)nc2ccccn12
- Properties:
- ChEMBL ID: CHEMBL4290717
- Molecule type: Small molecule
- Molecular weight: 390.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.29
- LogP: 5.36
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1219; units nM; pChEMBL 5.91

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nc3ccccn3c2C(=O)/C=C\Nc2ccc3cc[nH]c3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4293713
- Molecule type: Small molecule
- Molecular weight: 408.46
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.42
- LogP: 5.3
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in fasted female mouse assessed as pathological changes in liver at 2 g/Kg, IG administered as single dose measured after 14 days by HE staining based assay
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Br.Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2ccncc2)cc1F
- Properties:
- ChEMBL ID: CHEMBL5082821
- Molecule type: Unknown
- Molecular weight: 495.33
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.52
- LogP: 6.06
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.35

## 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: Cc1cc(-c2ccncc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.Cl
- Properties:
- ChEMBL ID: CHEMBL5093656
- Molecule type: Unknown
- Molecular weight: 428.93
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.52
- LogP: 5.94
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to mouse iNOSox delta65 (residues 66-498)
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)N1CCC(Nc2cc(Cl)ccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL1221660
- Molecule type: Small molecule
- Molecular weight: 283.76
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 2.77
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.93

## 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: Cc1cc(N)nc(CCNC(=O)c2ccc(C#N)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL1221659
- Molecule type: Small molecule
- Molecular weight: 280.33
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.8
- LogP: 1.82
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 at 50 ug after 24 hrs by agar diffusion method
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: Cc1nssc1=S
- Properties:
- ChEMBL ID: CHEMBL457460
- Molecule type: Small molecule
- Molecular weight: 149.27
- Heavy atoms: 7
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 12.89
- LogP: 2.24
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.41

## 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: S=c1ssnc1-c1cc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL466411
- Molecule type: Small molecule
- Molecular weight: 251.36
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 26.03
- LogP: 4.35
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against TGF-beta dependent luciferase production in mink lung cells p3TP Lux
- Assay organism: Homo sapiens
- Assay cell type: lung
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCSc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL119936
- Molecule type: Small molecule
- Molecular weight: 372.5
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.6
- LogP: 5.22
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 285; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: Cc1cccc(-c2nn3c(c2-c2ccnc4ccccc24)CCC3)n1
- Properties:
- ChEMBL ID: CHEMBL119976
- Molecule type: Small molecule
- Molecular weight: 326.4
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.6
- LogP: 4.41
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for rat brain P2 synaptosome Opioid receptor mu 1
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL93041
- Molecule type: Small molecule
- Molecular weight: 367.45
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 109.65
- LogP: 1.32
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 27700; units nM; pChEMBL 4.56

## Query Molecule B
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1CO
- Properties:
- ChEMBL ID: CHEMBL328135
- Molecule type: Small molecule
- Molecular weight: 354.45
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 86.79
- LogP: 1.82
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human ALK (1058 to 1620 residues) expressed in baculovirus expression system using poly-(GT)-biotin as substrate preincubated for 10 mins followed by addition of substrate and ATP for 60 mins by HTRF assay
- Assay organism: Homo sapiens
- Target name: ALK tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2cc(C(F)(F)F)ccc2O[C@H]2C[C@@]2(CN)c2ccc(F)cc2F)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL5198499
- Molecular weight: 423.39
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.93
- LogP: 4.73
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2cccnc2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL5189272
- Molecular weight: 159.19
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.57
- LogP: 1.78
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 3.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro c-FMS Activity: In a 384 well polypropylene plate, c-FMS (0.14 nM, Carna 08-155) was pre-incubated in a 100 mM Hepes-NaOH pH 7.5 buffer containing 0.01% Triton X-100, 10 mM MgCl2, 0.1% BSA, 1 mM DTT, 10 uM sodium orthovanadate and 10 μM beta-glycerophosphate and compound with a concentration of 2.5% DMSO for 15 minutes at room temperature. The reaction was initiated with an equal volume of peptide substrate (Caliper Life Sciences catalog no. 760430) and ATP in the aforementioned buffer. The final concentrations in the reaction were 70 pM c-FMS, 1.5 μM peptide substrate and 500 μM ATP (ATP Km). The reaction was incubated at room temperature for 120 minutes and terminated with a buffer containing excess EDTA (100 mM Hepes-NaOH pH 7.5, 0.02% Brij, 0.1% CR-3, 0.36% DMSO and 100 mM EDTA). The plate was run for one cycle on a LabChip 3000 (Caliper Life Sciences, Hopkinton, Mass.) in an off-chip mobility shift type assay with an upstream voltage of −2250 volts, a downstream voltage of −500 volts and a vacuum pressure of −1.6 psi. The LabChip 3000 separates and measures the fluorescent signal of fluorescein labeled peptide substrate and fluorescein labeled peptide product present in each well. Results are expressed as percent conversion by measuring peak height for both the substrate and product and dividing the product peak height by the sum of peak heights for both substrate and product. On every plate 100% inhibition (with a saturating concentration of staurosporine) and 0% inhibition (substrate with enzyme and DMSO) controls were used to calculate percent inhibition of tested compounds and a Z′ prime value.
- Target name: Macrophage colony-stimulating factor 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(COc2ccc(Cn3cnc4cc(C5=CC6(O)CCCN5C6)cnc43)cc2OC)cn1
- Properties:
- ChEMBL ID: CHEMBL3673473
- Molecule type: Small molecule
- Molecular weight: 499.57
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 94.76
- LogP: 3.65
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41; units nM; pChEMBL 7.39; comment 604040

## Query Molecule B
- Canonical SMILES: COc1cc(C(C)n2c(N)nc3cc(-c4cnn(C)c4)cnc32)ccc1OCc1ccc(C(F)(F)F)nc1
- Properties:
- ChEMBL ID: CHEMBL3678300
- Molecule type: Small molecule
- Molecular weight: 523.52
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 105.9
- LogP: 5.02
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
- Assay organism: Rattus norvegicus
- Target name: Norepinephrine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C1=NCC(Cc2cc3cc(-c4ccccc4)ccc3o2)N1
- Properties:
- ChEMBL ID: CHEMBL353705
- Molecule type: Small molecule
- Molecular weight: 276.34
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.53
- LogP: 3.64
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 158.49; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: Fc1cccc2c1C=C(CC1CN=CN1)CC2
- Properties:
- ChEMBL ID: CHEMBL353139
- Molecule type: Small molecule
- Molecular weight: 230.29
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.39
- LogP: 2.55
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 6.9
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Staphylococcus lugdunensis
- Target type: ORGANISM
- Target organism: Staphylococcus lugdunensis

## Reference Molecule A
- Canonical SMILES: CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL1440
- Preferred name: TETRACYCLINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 444.44
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 181.62
- LogP: -0.21
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.34

## 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: 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

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at SNAP-tagged mouse MOR transfected in HEK293T cells coexpressing wild type Galpha-i2, venus-tagged Gbeta-1 (156 to 239 residues), venus-tagged Ggamma2 (1 to 155 residues) and Rluc8 fused masGRK3ct assessed as Galpha-i2 activation using coelenterazine as substrate incubated for 40 mins by BRET based GPA assay
- Assay organism: Mus musculus
- Assay cell type: HEK293T
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
- Properties:
- ChEMBL ID: CHEMBL38874
- Preferred name: DAMGO
- Molecule type: Small molecule
- Molecular weight: 513.6
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 174.09
- LogP: -0.94
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3.31; units nM; pChEMBL 8.48
- type EC50; relation =; value 3.28; units nM; pChEMBL 8.48

## Query Molecule B
- Canonical SMILES: Clc1ccc([C@@H]2C[C@H]2NCCC2(c3ccccn3)CCOC3(CCCC3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL5433458
- Molecular weight: 410.99
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 34.15
- LogP: 5.63
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 7.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LEDGF/p75-dependant HIV1 His/FLAG-tagged integrase expressed in Escherichia coli BL21(DE3) by HTRF assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 integrase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4280818
- Molecule type: Small molecule
- Molecular weight: 462.77
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.42
- LogP: 6.57
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.48

## 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 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(C(=O)O)c1c(-c2ccc3c(c2)CCCO3)nc(-c2cnn(Cc3ccccc3)c2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4544303
- Molecule type: Unknown
- Molecular weight: 547.66
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 86.47
- LogP: 7.08
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 4.63