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 tubulin (unknown origin) polymerization
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: O=C1C(=O)N(CCn2cc(COc3cc(=O)oc4ccccc34)nn2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4093613
- Molecule type: Small molecule
- Molecular weight: 416.39
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 107.53
- LogP: 2.19
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 2 incubated for 10 mins by stopped flow CO2 hydrase assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1cccc(/N=C/c2ccc(/C=N/c3cccc(S(N)(=O)=O)c3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4097076
- Molecule type: Small molecule
- Molecular weight: 442.52
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 145.04
- LogP: 2.48
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 94.2; units nM; pChEMBL 7.03

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(CC/N=C/c2ccccc2/C=N/CCc2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4104793
- Molecule type: Small molecule
- Molecular weight: 498.63
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 145.04
- LogP: 2.3
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 7.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against SARS-CoV-2 betaCoV/KOR/KCDC03/2020 infected in African green monkey Vero cells assessed as inhibition of virus-induced cytopathic effect measured after 24 hrs by immunofluorescence assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: Vero
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: O=C(CN1C(C(=O)c2ccc(F)cc2)=C(O)c2ccccc2S1(=O)=O)Nc1cccc(OC(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4761868
- Molecule type: Unknown
- Molecular weight: 536.46
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 113.01
- LogP: 4.48
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.36

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8900; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: O=C(CN1C(C(=O)c2ccc(F)c(Cl)c2)=C(O)c2ccc(F)cc2S1(=O)=O)Nc1cccc(OC(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4743694
- Molecule type: Unknown
- Molecular weight: 588.89
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 113.01
- LogP: 5.27
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was evaluated for the binding affinity towards delta-opioid receptor by displacement of [3H]p-CI-DPDPE radioligand from mouse vas deferens
- Assay tissue: Vas deferens
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(C)c1[C@@H](C)[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.Cl
- Properties:
- ChEMBL ID: CHEMBL545269
- Molecule type: Small molecule
- Molecular weight: 418.92
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 103.86
- LogP: 2.9
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9.3; units nM; pChEMBL 8.03

## Query Molecule B
- Canonical SMILES: Cc1cc(O)cc(C)c1[C@H](C)[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.Cl
- Properties:
- ChEMBL ID: CHEMBL557027
- Molecule type: Small molecule
- Molecular weight: 418.92
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 103.86
- LogP: 2.9
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccccc1OS(=O)(=O)c1ccc(NC(=O)NC2CCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4278770
- Molecule type: Small molecule
- Molecular weight: 402.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.5
- LogP: 4.64
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6200; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: CCCC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2I)cc1
- Properties:
- ChEMBL ID: CHEMBL4281703
- Molecule type: Small molecule
- Molecular weight: 445.28
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 3.8
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Ctrl
- Label type: binary
- Binary semantics: activity
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL1939876
- Preferred name: BI 4394
- Molecule type: Small molecule
- Molecular weight: 446.46
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 126.31
- LogP: 3.37
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.37

## 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 99; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)ccn1
- Properties:
- ChEMBL ID: CHEMBL4456123
- Preferred name: BI 639667
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 451.48
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 106.84
- LogP: 2.78
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human HeLa cells assessed as accumulation at sub-G1 phase at IC50 after 24 hrs using propidium iodide staining by cytofluorometric analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C=C(N[C@@H](CC(C)C)C(=O)O)C3=O)[C@@H](C)CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3628557
- Molecule type: Small molecule
- Molecular weight: 441.61
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.47
- LogP: 5.23
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.42

## 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: CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C=C(N[C@@H](C(=O)O)C(C)C)C3=O)[C@@H](C)CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3628399
- Molecule type: Small molecule
- Molecular weight: 427.59
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.47
- LogP: 4.84
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to bind thyroliberin endocrine receptor (TRH-R) using AtT-20 mouse pituitary tumor cells.
- Target name: Thyrotropin-releasing hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: NC(=O)[C@@H]1CC[C@@H]2CC(C3CCCCC3)=C(N3CC[C@]4(CCC(=O)N4)C3=O)C(=O)N21
- Properties:
- ChEMBL ID: CHEMBL319910
- Molecule type: Small molecule
- Molecular weight: 414.51
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 112.81
- LogP: 0.95
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 36000; units nM; pChEMBL 4.44

## Query Molecule B
- Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCC(=O)N1
- Properties:
- ChEMBL ID: CHEMBL2370383
- Molecule type: Protein
- Molecular weight: 378.47
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 121.6
- LogP: 0.2
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1cc(OC)c(C(=O)NC2CCN(Cc3ccccc3)C2C)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL20734
- Preferred name: NEMONAPRIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 387.91
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 53.6
- LogP: 3.78
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 120; units nM; pChEMBL 6.92; comment Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

## Query Molecule B
- Canonical SMILES: Cc1cccc(C)c1OCC(C)N
- Properties:
- ChEMBL ID: CHEMBL558
- Preferred name: MEXILETINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 179.26
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.25
- LogP: 2.03
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ERK1/2 phosphorylation at T202/Y204 residues in mouse Ba/F3 EGFR-C797S/L858R cells at 0.2 to 10 uM incubated for 6 hrs by Western blot analysis
- Assay organism: Mus musculus
- Assay cell type: Ba/F3 EGFR-C797S/L858R
- Target name: Mitogen-activated protein kinase 1 and 3 (ERK2 and ERK1)
- Target type: PROTEIN FAMILY
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCC(=O)N1CC(Oc2nn(C(C)(C)C)c3ncnc(N)c23)C1
- Properties:
- ChEMBL ID: CHEMBL5556484
- Molecular weight: 318.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.16
- LogP: 1.16
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.91

## 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: C=CC(=O)N1CC(Oc2nn(C(C)(C)C)c3ncnc(N)c23)C1
- Properties:
- ChEMBL ID: CHEMBL5556841
- Molecular weight: 316.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.16
- LogP: 0.94
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimicrobial activity against Saccharomyces cerevisiae ATCC 208352 after 48 hrs by microbroth dilution method
- Assay organism: Saccharomyces cerevisiae
- Target name: Saccharomyces cerevisiae
- Target type: ORGANISM
- Target organism: Saccharomyces cerevisiae

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC/C(C)=C/COCCNC1C2CC3CC(C2)CC1C3
- Properties:
- ChEMBL ID: CHEMBL3261881
- Molecule type: Small molecule
- Molecular weight: 331.54
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 5.11
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: CC(C)=CCC/C(C)=C/CNCCOc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3261889
- Molecule type: Small molecule
- Molecular weight: 323.48
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 5.5
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I-N-Methyl-4-(4-bromoanilino)phthalimide from beta-amyloid plaques isolated from Alzheimer's disease patient brain
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)c2ccc(Nc3ccccc3)cc2C1=O
- Properties:
- ChEMBL ID: CHEMBL610505
- Molecule type: Small molecule
- Molecular weight: 252.27
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 2.66
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7.6; units nM; pChEMBL 8.12

## Query Molecule B
- Canonical SMILES: CN1C(=O)c2ccc(Nc3ccc(O)cc3)cc2C1=O
- Properties:
- ChEMBL ID: CHEMBL598083
- Molecule type: Small molecule
- Molecular weight: 268.27
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.64
- LogP: 2.36
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC2 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3cc(CO)cc(CO)c3)nn2)c1)NO
- Properties:
- ChEMBL ID: CHEMBL1088736
- Molecule type: Small molecule
- Molecular weight: 467.53
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 149.6
- LogP: 2.7
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27.8; units nM; pChEMBL 7.56

## 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: 0.44

Answer: 6.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
- Assay organism: Homo sapiens
- Target name: 3',5'-cyclic-AMP phosphodiesterase 4D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)CC2CCCCC2)cc1OC1CCOC1
- Properties:
- ChEMBL ID: CHEMBL460188
- Molecule type: Small molecule
- Molecular weight: 318.41
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 4.02
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2600; units nM; pChEMBL 5.58
- type IC50; relation =; value 2570.4; units nM; pChEMBL 5.59

## Query Molecule B
- Canonical SMILES: CCCOc1cc(C(=O)Nc2c(F)cccc2F)ccc1OC
- Properties:
- ChEMBL ID: CHEMBL298000
- Molecule type: Small molecule
- Molecular weight: 321.32
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 4.01
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DPP4 in C57BL/6 mouse serum pre-incubated for 5 mins followed by Gly-Pro-7-AMC substrate addition by fluorescence based assay
- Assay organism: Mus musculus
- Assay tissue: Serum
- Target name: Dipeptidyl peptidase 4
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: N[C@@H](CC(=O)NC1(c2nc3ccc(OCCCCCCCCCCCC(=O)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)cc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4584732
- Molecule type: Unknown
- Molecular weight: 989.06
- Heavy atoms: 66
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 14
- TPSA: 278.93
- LogP: 3.66
- Rotatable bonds: 25
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 168.1; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: C[N+](C)(C)CCNC(=O)COc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCS(=O)(=O)CC3)sc2c1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4593371
- Molecule type: Unknown
- Molecular weight: 883.81
- Heavy atoms: 58
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 217.91
- LogP: 2.33
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 8.85