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: Antiplasmodial activity against Plasmodium falciparum 3D7 infected in human erythrocytes after 72 hrs by SYBR green 1-based fluorimetric assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL1771545
- Molecule type: Small molecule
- Molecular weight: 640.51
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 14.24
- LogP: -0.94
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.5; units nM; pChEMBL 8.46

## Query Molecule B
- Canonical SMILES: CN(c1ccccc1)c1cc[n+](Cc2ccc(OCCOc3ccc(C[n+]4ccc(N(C)c5ccccc5)c5ccc(Cl)cc54)cc3)cc2)c2cc(Cl)ccc12.[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL4126001
- Molecule type: Small molecule
- Molecular weight: 937.6
- Heavy atoms: 58
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.7
- LogP: 4.97
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CEM T-cell proliferation
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2[nH]c(-c3csc4ccccc34)c(C=O)c2cc1-c1cnco1
- Properties:
- ChEMBL ID: CHEMBL23716
- Molecule type: Small molecule
- Molecular weight: 374.42
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.12
- LogP: 5.53
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 550; units nM; pChEMBL 6.26

## Query Molecule B
- Canonical SMILES: COc1cc2nc(-c3ccccc3)cc(O)c2cc1-c1cnco1
- Properties:
- ChEMBL ID: CHEMBL23843
- Molecule type: Small molecule
- Molecular weight: 318.33
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.38
- LogP: 4.27
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: ITC Assay: The synthesized compounds of Formula I may be screened by one-dimensional 1H nuclear magnetic resonance spectroscopy (1D-1H NMR) binding assays against Bcl-XL. Active compounds in 1D-1H NMR binding assays are then selected and evaluated in the Isothermal Titration Calorimetry assays (ITC), cell viability assays and competitive fluorescence polarization assays (FPA). A group of compounds of Formula I display high binding affinity for Bcl-XL in these assays. The most potent compounds induce significant chemical shift changes in the active site methyl groups (region between 0.38 and 0.42 ppm) in the one-dimensional 1H-NMR spectra of Bcl-XL and also have an IC50 value in the FP displacement assays, which is more effective than Apogossypol. To confirm results of the NMR binding data and the FP assays, binding affinity of the compounds of Formula I for Bcl-XL using ITC assay were tested.
- Assay organism: Homo sapiens
- Target name: Bcl-2-like protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3Cc3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(Cc3ccccc3)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL1269107
- Molecule type: Small molecule
- Molecular weight: 586.6
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 149.2
- LogP: 5.78
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 450; units nM; pChEMBL 6.35; comment 278938

## Query Molecule B
- Canonical SMILES: CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCc3ccc(C)cc3)C2=O)C(=O)c2cc(O)c(O)c(CCc3ccc(C)cc3)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL1269076
- Molecule type: Small molecule
- Molecular weight: 642.7
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 149.2
- LogP: 6.79
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human DLD1 cells by resazurin reduction test
- Assay organism: Homo sapiens
- Assay cell type: DLD-1
- Target name: DLD-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@@H]6[C@H]7[C@H]8OC(=O)[C@@]7(CCC8(C)C)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL505539
- Molecule type: Small molecule
- Molecular weight: 911.14
- Heavy atoms: 64
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 16
- TPSA: 243.52
- LogP: 2.29
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.98
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14000; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL269277
- Preferred name: BETULINIC ACID
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 456.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.09
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of ferroptosis in human HT-1080 cells assessed as reduction in mitochondrial crests at 1 uM incubated for 24 hrs by TEM analysis
- Assay organism: Homo sapiens
- Assay cell type: HT-1080
- Target name: HT-1080
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(C)cnc(Cn2cnc3c(NCCOCCOCCOCCn4cc(COc5ccc(N(C(=O)CCl)C(C(=O)NCCc6ccccc6)c6cccs6)cc5Cl)nn4)nc(N)nc32)c1C
- Properties:
- ChEMBL ID: CHEMBL5612803
- Molecular weight: 1002
- Heavy atoms: 69
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 16
- TPSA: 220.81
- LogP: 6.2
- Rotatable bonds: 27
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.04

## 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: COc1c(C)cnc(Cn2cnc3c(NCCC4CCN(C(=O)Cn5cc(COc6ccc(N(C(=O)CCl)C(C(=O)NCCc7ccccc7)c7cccs7)cc6Cl)nn5)CC4)nc(N)nc32)c1C
- Properties:
- ChEMBL ID: CHEMBL5612518
- Molecular weight: 995.01
- Heavy atoms: 69
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 213.43
- LogP: 6.78
- Rotatable bonds: 20
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus ATCC 25923 at 140 ug/disc after 24 hr by disk diffusion method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: O=C1CCCC2=C1C(c1cccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)c1)C1=C(CCCC1=O)O2
- Properties:
- ChEMBL ID: CHEMBL2234477
- Molecule type: Small molecule
- Molecular weight: 510.59
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 86.74
- LogP: 5.94
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1CC(c2ccccc2)CC2=C1C(c1ccc(C3C4=C(CC(c5ccccc5)CC4=O)OC4=C3C(=O)CC(c3ccccc3)C4)cc1)C1=C(CC(c3ccccc3)CC1=O)O2
- Properties:
- ChEMBL ID: CHEMBL2234470
- Molecule type: Small molecule
- Molecular weight: 814.98
- Heavy atoms: 62
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 86.74
- LogP: 11.52
- Rotatable bonds: 6
- Ring count: 11
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Radioligand Displacement Assay: Binding assay was performed in a final assay volume of 250 μl. First, 25 μl of test compound, previously diluted in Binding-Buffer (Binding-Buffer: 50 mM Tris-Base, 100 mM NaCl, 1 mM EDTA, 0.1% BSA (protease free), 0.01% NaN3, 10 mM MnCl2, pH 7) was placed into each well. After addition of 75 μl Binding-Buffer, 50 μl of the radioligand 3H-PGD2 (at 2.5 nM (220 dpm/well) from ANAWA ART0662) was added to each well. Binding assay was started by addition of 100 μl CRTH2 membrane fragments, reaching a final concentration of 20 μg/well. For non-specific binding, PGD2 was added to the reaction mixture to 10 mM final concentration. This assay mix was incubated for 90 minutes at room temperature and then filtered through a GF/C filter 96-well plate which was pre-soaked for 3 hours in 0.5% polyethyleneimine (PEI). The filter-wells were washed three times with ice cold Binding-Buffer. Then, 40 μl of Microscint-40 (Packard) was added to each well and the re
- Assay organism: Homo sapiens
- Target name: Prostaglandin D2 receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)COc1ccc(Cl)cc1C1c2scnc2CCN1C(=O)OCc1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL3914709
- Molecule type: Small molecule
- Molecular weight: 476.91
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.96
- LogP: 4.68
- Rotatable bonds: 6
- 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 = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52; comment 339067

## Query Molecule B
- Canonical SMILES: O=C(O)COc1ccc(Cl)cc1C1c2scnc2CCN1C(=O)OCc1cccc(Cl)c1Cl
- Properties:
- ChEMBL ID: CHEMBL3969285
- Molecule type: Small molecule
- Molecular weight: 527.81
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.96
- LogP: 5.85
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 8.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Negative log of the concentration producing 50% of the maximum effect was measured in guinea pig ileum
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL407256
- Molecule type: Protein
- Molecular weight: 1134.38
- Heavy atoms: 81
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 12
- TPSA: 376.58
- LogP: 0.64
- Rotatable bonds: 32
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2238.72; units nM; pChEMBL 5.65
- type Kd; relation =; value 1096.48; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL428855
- Molecule type: Protein
- Molecular weight: 842.04
- Heavy atoms: 60
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 9
- TPSA: 294.8
- LogP: -0.13
- Rotatable bonds: 24
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of sheep brain tubulin microtubule assembly by turbidimetry assay
- Assay organism: Ovis aries
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C(/c2ccc(OC)cc2)c2cc(OC)c(OC)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1241657
- Molecule type: Small molecule
- Molecular weight: 406.48
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 46.15
- LogP: 5.32
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8000; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: COc1ccc(/C(=C/c2ccc(OC)c(O)c2)c2cc(OC)c(OC)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1241753
- Molecule type: Small molecule
- Molecular weight: 422.48
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 66.38
- LogP: 5.02
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested for 50% growth inhibition against Crithidia fasciculata
- Assay organism: Crithidia fasciculata
- Target name: Crithidia fasciculata
- Target type: ORGANISM
- Target organism: Crithidia fasciculata

## Reference Molecule A
- Canonical SMILES: CCCCCCCCSCCCCCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL46427
- Molecule type: Small molecule
- Molecular weight: 302.52
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 5.9
- Rotatable bonds: 16
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CCCCCCCCSCCCCCCCCC(=O)NCC(O)CO
- Properties:
- ChEMBL ID: CHEMBL42811
- Molecule type: Small molecule
- Molecular weight: 375.62
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.56
- LogP: 4.28
- Rotatable bonds: 19
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human Hs683 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Hs 683
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
- Properties:
- ChEMBL ID: CHEMBL1096270
- Molecule type: Small molecule
- Molecular weight: 482.6
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 134.27
- LogP: 3.18
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.56

## 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: C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](OS(=O)(=O)O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1
- Properties:
- ChEMBL ID: CHEMBL1096268
- Molecule type: Small molecule
- Molecular weight: 496.58
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 151.34
- LogP: 2.36
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 7.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Drug metabolism in dog liver microsome S9 fraction assessed as CYP450-mediated metabolism by measuring compound remaining at 5 uM pretreated with NADPH and measured after 60 mins by UPLC-MS/MS analysis
- Assay organism: Canis lupus familiaris
- Assay tissue: Liver
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL139
- Preferred name: DICLOFENAC
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 296.15
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 4.36
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.88

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Unstable

## Query Molecule B
- Canonical SMILES: OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL106
- Preferred name: FLUCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.65
- LogP: 0.74
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
- Assay organism: Escherichia coli
- Target name: Beta-lactamase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli K-12

## Reference Molecule A
- Canonical SMILES: O=C(NC(Cc1ccccc1)C(=O)O)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL424459
- Molecule type: Small molecule
- Molecular weight: 275.35
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.4
- LogP: 2.38
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Potency; relation =; value 39810.7; units nM; pChEMBL 4.4; comment Inconclusive

## Query Molecule B
- Canonical SMILES: NC(=O)CN1CCCC1=O
- Properties:
- ChEMBL ID: CHEMBL36715
- Preferred name: PIRACETAM
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 142.16
- Heavy atoms: 10
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 63.4
- LogP: -0.91
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.8