jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Synergistic potentiation of EtBr-induced antimicrobial activity against mepA deficient Staphylococcus aureus SA-K2885 at 0.78 to 100 ug/ml by microdilution method based Checkerboard assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3cc(OC)c(OC)cc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4171147
- Molecule type: Small molecule
- Molecular weight: 558.68
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 71.51
- LogP: 6.16
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.2

## 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: CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OC)ccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4162139
- Molecule type: Small molecule
- Molecular weight: 420.55
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 43.82
- LogP: 5.56
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 2 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](OCc3ccc(-c4nc5ccc(F)cc5s4)cc3)[C@H]2O1
- Properties:
- ChEMBL ID: CHEMBL1951351
- Molecule type: Small molecule
- Molecular weight: 461.51
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 90.27
- LogP: 3.22
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5010; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: COc1ccc2nc(-c3ccc(N=C(NC4CCCCC4)NC4CCCCC4)cc3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL1951245
- Molecule type: Small molecule
- Molecular weight: 462.66
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.54
- LogP: 6.8
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum IMT K4 assessed as inhibition of [3H] incorporation after 48 hrs by scintillation counter
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1235
- Preferred name: DESETHYL AMODIAQUINE
- Molecule type: Small molecule
- Molecular weight: 327.82
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 57.18
- LogP: 4.45
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 113; units nM; pChEMBL 6.95

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@@H](O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL307261
- Preferred name: ARTENIMOL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 284.35
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 2.19
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 8.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDE10A (unknown origin) by LE-PDE10A inhibition assay
- Assay organism: Homo sapiens
- Target name: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncc(C)n2nc(-c3ccn4cc(-c5ccccc5)nc4c3)nc12
- Properties:
- ChEMBL ID: CHEMBL2323965
- Molecule type: Small molecule
- Molecular weight: 340.39
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.38
- LogP: 3.72
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.1; units nM; pChEMBL 10

## Query Molecule B
- Canonical SMILES: Cc1ncc(C)n2nc(-c3ccn4cc(-c5cccc(N6CC[C@H](F)C6)c5)nc4c3)nc12
- Properties:
- ChEMBL ID: CHEMBL2323963
- Molecule type: Small molecule
- Molecular weight: 427.49
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 63.62
- LogP: 4.27
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 9.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to mushroom tyrosinase assessed as binding constant by fluorescence spectrophotometry
- Assay organism: Agaricus bisporus
- Target name: Mushroom tyrosinase
- Target type: PROTEIN FAMILY
- Target organism: Agaricus bisporus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1-n1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5289108
- Molecular weight: 495.4
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.04
- LogP: 5.44
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.35

## 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; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: O=C(CSc1nnc(-c2ccccc2F)n1-c1ccc(F)cc1)Nc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5542405
- Molecular weight: 440.45
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.81
- LogP: 5.08
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity in human A2780T assessed as inhibition in cell growth measured after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A2780/Taxol
- Target name: A2780/Taxol
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cc(CNc2cc3c(cn2)[nH]c2ccccc23)cc(Oc2ccc3c(c2)OCO3)c1
- Properties:
- ChEMBL ID: CHEMBL5081610
- Molecule type: Unknown
- Molecular weight: 409.45
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.4
- LogP: 5.85
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13.1; units nM; pChEMBL 7.88

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Aurora A (unknown origin) using 5' FAM-LRRASLG-CONH2 peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
- Assay organism: Homo sapiens
- Target name: Aurora kinase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(OC)c1-c1ccc(-c2cnc3cc(-c4cnn(C)c4)ccn23)s1
- Properties:
- ChEMBL ID: CHEMBL4852822
- Molecule type: Unknown
- Molecular weight: 416.51
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.58
- LogP: 5.15
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 970; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: Cn1cc(-c2ccn3c(-c4ccc(-c5cccc(Cl)c5)s4)cnc3c2)cn1
- Properties:
- ChEMBL ID: CHEMBL4847680
- Molecule type: Unknown
- Molecular weight: 390.9
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.12
- LogP: 5.78
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiprotozoan activity against Giardia intestinalis IMSS:0696:1 trophozoites after 48 hrs
- Assay organism: Giardia intestinalis
- Target name: Giardia intestinalis
- Target type: ORGANISM
- Target organism: Giardia intestinalis

## Reference Molecule A
- Canonical SMILES: CC(=O)Oc1ccccc1C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
- Properties:
- ChEMBL ID: CHEMBL1779947
- Molecule type: Small molecule
- Molecular weight: 357.35
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 111.43
- LogP: 3.38
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 297; units nM; pChEMBL 6.53

## Query Molecule B
- Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCO
- Properties:
- ChEMBL ID: CHEMBL137
- Preferred name: METRONIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 171.16
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.19
- LogP: 0.09
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF10A cells assessed as growth inhibition after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF-10A
- Target name: MCF-10A
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1CN1CC[C@H](O)C1)NO
- Properties:
- ChEMBL ID: CHEMBL4086093
- Molecule type: Small molecule
- Molecular weight: 363.46
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 101.9
- LogP: 2.04
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37000; units nM; pChEMBL 4.43

## 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: 0.46

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition activity in cress seeds germination, expressed as negative logarithm of concentration (M) for 50% inhibition
- Assay organism: Arabidopsis thaliana
- Target name: Arabidopsis thaliana
- Target type: ORGANISM
- Target organism: Arabidopsis thaliana

## Reference Molecule A
- Canonical SMILES: CC1=CC(=O)CC(C)(C(F)(F)F)C1(O)/C=C/C(C)=C\C(=O)O
- Properties:
- ChEMBL ID: CHEMBL96533
- Molecule type: Small molecule
- Molecular weight: 318.29
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.6
- LogP: 2.79
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1096.48; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O
- Properties:
- ChEMBL ID: CHEMBL288040
- Preferred name: (+)-ABSCISIC ACID
- Molecule type: Small molecule
- Molecular weight: 264.32
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.6
- LogP: 2.25
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
- Assay organism: Streptococcus pyogenes M1 GAS
- Target name: Streptokinase A
- Target type: SINGLE PROTEIN
- Target organism: Streptococcus pyogenes serotype M1

## Reference Molecule A
- Canonical SMILES: CC(C)=CCc1c(-c2ccc(O)cc2O)oc2cc3c(c(O)c2c1=O)C=CC(C)(C)O3
- Properties:
- ChEMBL ID: CHEMBL221907
- Preferred name: CUDRAFLAVONE B
- Molecule type: Small molecule
- Molecular weight: 420.46
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.13
- LogP: 5.27
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.5

## 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 EC50; relation >; value 150000; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(CNC(=O)c2c(C)oc3c2C(=O)c2ccccc2C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1339245
- Molecule type: Small molecule
- Molecular weight: 375.38
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.61
- LogP: 3.3
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus subtilis NRRL B-543 after 24 hrs by agar diffusion method
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C\c2ccc(Cl)cc2)SC2(CCCCC2)N1c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL2430949
- Molecule type: Small molecule
- Molecular weight: 387.91
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 6.26
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.57

## 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: O=C1CSC2(CCCCC2)N1c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL2430948
- Molecule type: Small molecule
- Molecular weight: 265.35
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 3.57
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to wild type MAG at 400 uM by Isothermal titration calorimetry
- Target name: Myelin-associated glycoprotein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O.[Na+]
- Properties:
- ChEMBL ID: CHEMBL1833997
- Molecule type: Small molecule
- Molecular weight: 853.76
- Heavy atoms: 58
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 22
- TPSA: 391.18
- LogP: -12.32
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(F)cc4)O3)[C@H]2O)[C@H]1NC(C)=O.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL1836340
- Molecule type: Small molecule
- Molecular weight: 1288.11
- Heavy atoms: 88
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 30
- TPSA: 548.43
- LogP: -17.9
- Rotatable bonds: 26
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug localization in cytoplasm of human HeLa cells at 5 uM incubated for 2 hrs by fluorescence microscopy
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CN(C)CCCn1cc(CNC(=O)c2ccc(Nc3ccc(-c4ccc(Nc5ccc(C(=O)NCc6cn(CCCN(C)C)nn6)cc5)c5ccccc45)c4ccccc34)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL4450055
- Molecule type: Unknown
- Molecular weight: 855.06
- Heavy atoms: 64
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 150.16
- LogP: 8.09
- Rotatable bonds: 19
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.06

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: CN(C)CCCNC(=O)c1ccc(Nc2ccc(-c3ccc(Nc4ccc(C(=O)NCCCN(C)C)cc4)c4ccccc34)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4565326
- Molecule type: Unknown
- Molecular weight: 692.91
- Heavy atoms: 52
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 88.74
- LogP: 8.51
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Emax
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human 5-HT2A receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay relative to 5-HT
- Assay organism: Homo sapiens
- Assay cell type: Flp-In-293
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc2c([C@@H]3C[C@H]3CN)c(OC)ccc2o1.Cl
- Properties:
- ChEMBL ID: CHEMBL4789175
- Molecule type: Unknown
- Molecular weight: 281.78
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.39
- LogP: 3.49
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.93

## 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 Emax; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCOc1ccc2c(c1[C@@H]1C[C@H]1CN)CCO2.Cl
- Properties:
- ChEMBL ID: CHEMBL4745522
- Molecule type: Unknown
- Molecular weight: 283.8
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 44.48
- LogP: 2.89
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0