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: Cytotoxicity against human K562 cells assessed as cell growth inhibition after 48 hrs by MTS-PMS assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(c1c(-c2ccccc2OC)[nH]c2ccccc12)c1c(-c2ccccc2OC)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1771202
- Molecule type: Small molecule
- Molecular weight: 470.57
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 50.04
- LogP: 8.06
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 92600; units nM; pChEMBL 4.03

## Query Molecule B
- Canonical SMILES: ClC=C(c1c(-c2ccccc2)[nH]c2ccccc12)c1c(-c2ccccc2)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1771205
- Molecule type: Small molecule
- Molecular weight: 444.97
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 0
- TPSA: 31.58
- LogP: 8.61
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 4.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human D2L receptor in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
- Assay organism: Homo sapiens
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL3085821
- Molecule type: Small molecule
- Molecular weight: 456.46
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 5.59
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.63

## 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: CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL2028019
- Preferred name: CARIPRAZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 427.42
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.82
- LogP: 4.34
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli thymidylate synthase A
- Assay organism: Escherichia coli
- Target name: Thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli K-12

## Reference Molecule A
- Canonical SMILES: Nc1ccc(C(=O)Nc2cc3c4c(cccc4c2)C(=O)OC3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2323380
- Molecule type: Small molecule
- Molecular weight: 332.32
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.49
- LogP: 2.98
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 21600; units nM; pChEMBL 4.67

## Query Molecule B
- Canonical SMILES: O=C(Nc1cc2c3c(cccc3c1)C(=O)OC2=O)c1cccc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL2323378
- Molecule type: Small molecule
- Molecular weight: 362.3
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 115.61
- LogP: 3.31
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
- Assay organism: Homo sapiens
- Target name: IL17-RE-IL-17C
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5398974
- Molecular weight: 1817.06
- Heavy atoms: 129
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 24
- TPSA: 688.39
- LogP: -3.57
- Rotatable bonds: 26
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 529; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O
- Properties:
- ChEMBL ID: CHEMBL5402593
- Molecular weight: 1917.14
- Heavy atoms: 137
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 25
- TPSA: 717.07
- LogP: -3.43
- Rotatable bonds: 28
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Ctrl
- Label type: binary
- Binary semantics: activity
- Assay description: dopamine transporter (h) Eurofins-Cerep binding assay
- Assay organism: Homo sapiens
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(C#N)CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL2207559
- Molecule type: Small molecule
- Molecular weight: 407.56
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.7
- LogP: 1.72
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.67

## 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 98.5; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1CCC(C#N)(NC(=O)[C@@H](NC(=O)N2CCOCC2)C(C)(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL5303451
- Molecular weight: 365.48
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.7
- LogP: 0.55
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]MIP-1beta from CCR5
- Target name: C-C chemokine receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)N[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCC2)C[C@@H]1CS(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1944778
- Molecule type: Small molecule
- Molecular weight: 637.73
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 136.71
- LogP: 3.8
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 810; units nM; pChEMBL 6.09

## Query Molecule B
- Canonical SMILES: N[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCC2)C[C@@H]1CS(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1944776
- Molecule type: Small molecule
- Molecular weight: 595.64
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 150.7
- LogP: 2.76
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Synergistic effect on p21 protein expression in human THP-1 cells assessed as increase in p21 protein expression level at 5 uM incubated for 24 hrs in the presence of 7.9 nM bortezomib by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: THP-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3692688
- Molecule type: Small molecule
- Molecular weight: 356.35
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.26
- LogP: 2.83
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1
- Properties:
- ChEMBL ID: CHEMBL3110004
- Molecule type: Small molecule
- Molecular weight: 514.53
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 90.14
- LogP: 5.36
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant PI3K-alpha assessed as formation of PI3P from PI by cell free kinase assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cncc(Oc2c3cc4c(cc3nc3occc23)OCO4)c1
- Properties:
- ChEMBL ID: CHEMBL254800
- Molecule type: Small molecule
- Molecular weight: 306.28
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 66.61
- LogP: 3.9
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.56

## 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: COc1cc2nc3occc3c(Sc3ccc([N+](=O)[O-])cc3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL257791
- Molecule type: Small molecule
- Molecular weight: 382.4
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 87.63
- LogP: 5.06
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against rat PC12 cells assessed as reduction in cell viability at 100 uM incubated for 24 hrs by MTT assay
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CCCC1=O
- Properties:
- ChEMBL ID: CHEMBL3581515
- Molecule type: Small molecule
- Molecular weight: 283.25
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.38
- LogP: 2.87
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCCCC1=O
- Properties:
- ChEMBL ID: CHEMBL3581518
- Molecule type: Small molecule
- Molecular weight: 274.28
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 80.52
- LogP: 2.15
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against HEK293 cells assessed as reduction in cell viability measured upto 20 uM after overnight incubation by PI staining based flow cytometer analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc3cc(N4CCN(C5CCCC5)CC4)ccn3c2CN2CCCC2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5200138
- Molecular weight: 489.66
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 45.48
- LogP: 4.68
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.48

## 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: COc1ccc(-c2nc3cc(N4CCN(C(C)C)CC4)ccn3c2CN2CCCC2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5176310
- Molecular weight: 463.63
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 45.48
- LogP: 4.14
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Wnt/beta-catenin signaling pathway in human CRC240 whole cell lysate assessed as reduction in survivin protein expression at 5 uM after 18 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1448
- Preferred name: NICLOSAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 327.12
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.47
- LogP: 3.86
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## 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: O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)cc2nc(C(F)(F)F)[nH]c12
- Properties:
- ChEMBL ID: CHEMBL588564
- Molecule type: Small molecule
- Molecular weight: 407.7
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.78
- LogP: 5.51
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IDH2 R140Q mutant (unknown origin) transfected using lentiviral expression system in human U87MG cells assessed as reduction in 2-HG content using alpha-ketoglutarate as substrate after 48 hrs by LC-MS analysis
- Assay organism: Homo sapiens
- Target name: Isocitrate dehydrogenase [NADP], mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1cccc(-c2nc(NCC3CC3)nc(NCC3CC3)n2)n1
- Properties:
- ChEMBL ID: CHEMBL4292293
- Molecule type: Small molecule
- Molecular weight: 364.38
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 75.62
- LogP: 3.6
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: C[C@H](Nc1nc(N[C@@H](C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4278845
- Molecule type: Small molecule
- Molecular weight: 414.74
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 75.62
- LogP: 4.31
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzyme Assay: Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7) using 2 mM 4-Methylumbelliferyl N-acetyl-β-D-glucosaminide dihydrate (Sigma M2133) dissolved in ddH2O, as a substrate. The amount of purified human O-GlcNAcase enzyme used in the reaction is 0.7 nM. Test compound of varying concentrations is added to the enzyme prior to initiation of the reaction. The reaction is performed at room temperature in a 96-well plate and is initiated with the addition of substrate. The production of fluorescent product is measured every 60 sec for 45 min with a Tecan Infinite M200 plate-reader with excitation at 355 nM and emission detected at 460 nM, with 4-Methylumbelliferone (Sigma M1381) used to produce a standard curve.
- Assay organism: Homo sapiens
- Target name: Protein O-GlcNAcase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@H](C)O)C[C@@H]2O1
- Properties:
- ChEMBL ID: CHEMBL3890754
- Molecule type: Small molecule
- Molecular weight: 258.32
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 94.31
- LogP: -0.77
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.53

## 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 Ki; relation =; value 7.1; units nM; pChEMBL 8.15; comment 326014

## Query Molecule B
- Canonical SMILES: C[C@@H](O)[C@@H]1C[C@H]2OC(N(C)C)=N[C@H]2[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3891832
- Molecule type: Small molecule
- Molecular weight: 244.29
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 85.52
- LogP: -1.21
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on growth of nonepidemic Clostridium difficile J29 in CF1 mouse assessed as increase in bacterial density in cecal content at 2 mg/day, sc for 4 days assessed after 2 days of last treatment
- Assay organism: Clostridioides difficile
- Target name: Clostridioides difficile
- Target type: ORGANISM
- Target organism: Clostridioides difficile

## Reference Molecule A
- Canonical SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1
- Properties:
- ChEMBL ID: CHEMBL161
- Preferred name: CEFTRIAXONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 554.59
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 215.22
- LogP: -1.2
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.13

## 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: CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
- Properties:
- ChEMBL ID: CHEMBL1753
- Preferred name: CLINDAMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 424.99
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 102.26
- LogP: 0.39
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1