jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Pseudomonas fluorescens at 1024 ug/ml
- Assay organism: Pseudomonas fluorescens
- Target name: Pseudomonas fluorescens
- Target type: ORGANISM
- Target organism: Pseudomonas fluorescens

## Reference Molecule A
- Canonical SMILES: O=C1O[C@@H]2[C@@H](OC(=O)c3cc(O)c(O)c(O)c3-c3c1cc(O)c(O)c3O)[C@H](O)O[C@@H]1COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c4oc(=O)c5c(c(O)c(O)c6oc(=O)c3c4c65)-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL506814
- Preferred name: PUNICALAGIN
- Molecule type: Small molecule
- Molecular weight: 1084.72
- Heavy atoms: 78
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 30
- TPSA: 518.76
- LogP: 1.96
- Ring count: 11
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.03

## 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=C1OC[C@H]2OC(O)[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4cc(O)c(c5oc(=O)c2c3c54)Oc2c1cc(O)c(O)c2O
- Properties:
- ChEMBL ID: CHEMBL508570
- Preferred name: ISOTERCHEBULIN
- Molecule type: Small molecule
- Molecular weight: 1084.72
- Heavy atoms: 78
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 30
- TPSA: 507.76
- LogP: 2.38
- Ring count: 11
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
- Target name: Sigma non-opioid intracellular receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C=CCN1C(C)Cc2ccccc2C1C
- Properties:
- ChEMBL ID: CHEMBL283744
- Molecule type: Small molecule
- Molecular weight: 201.31
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 3.18
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.66

## 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 IC50; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: c1ccc(CC2NCCc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL21640
- Molecule type: Small molecule
- Molecular weight: 223.32
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 3.12
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 6.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human gefitinib resistant NCI-H1975 cells harboring EGFR L858R/T790M double mutant assessed as inhibition of cell proliferation incubated for 72 hrs by cell count reagent SF based assay
- Assay organism: Homo sapiens
- Assay cell type: gefitinib resistant NCI-H1975 cell
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)[C@H]1CCCN1C(=O)C(Cl)Cl
- Properties:
- ChEMBL ID: CHEMBL5402625
- Molecular weight: 639.94
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 108.92
- LogP: 5
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 490; units nM; pChEMBL 6.31

## Query Molecule B
- Canonical SMILES: O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)[C@H]1CCCN1C(=O)C(F)Cl
- Properties:
- ChEMBL ID: CHEMBL5438350
- Molecular weight: 623.49
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 108.92
- LogP: 4.73
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 6.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human dUTPase using dUTP as substrate by spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1ccn(COCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL424704
- Molecule type: Small molecule
- Molecular weight: 428.49
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.32
- LogP: 3.52
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 17000; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: O=c1ccn([C@H]2C[C@H](O)[C@@H](CNC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL377582
- Molecule type: Small molecule
- Molecular weight: 469.54
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.35
- LogP: 2.77
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human HDAC5 using fluorogenic substrate preincubated for 3 hrs followed by substrate addition and measured after 30 mins by fluorescence analysis
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(-c2cn(CS(=O)(=O)c3ccccc3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5393987
- Molecular weight: 515.62
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.97
- LogP: 4.94
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.3

## 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: Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(-c2cn(CCc3ccccn3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5411914
- Molecular weight: 466.57
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.72
- LogP: 5.15
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of N-terminal GST tagged human ALK G1202R mutant cytoplasmic domain (1058 to 1620 residues) expressed in Sf21 cells incubated for 10 mins by mobility shift assay
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: ALK tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)NCCOCCNC(=O)CCN1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1
- Properties:
- ChEMBL ID: CHEMBL4753933
- Molecule type: Unknown
- Molecular weight: 770.4
- Heavy atoms: 53
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 163.88
- LogP: 5.9
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.08

## 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: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL2403108
- Preferred name: CERITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 558.15
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 105.24
- LogP: 6.36
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## 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 = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MAO-A (unknown origin) assessed as oxidative deamination of kynuramine to 4-hydroxyquinoline after 30 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1nccc1-c1cncc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1
- Properties:
- ChEMBL ID: CHEMBL3134354
- Molecule type: Small molecule
- Molecular weight: 431.93
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.77
- LogP: 4.06
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9500; units nM; pChEMBL 5.02

## Query Molecule B
- Canonical SMILES: O=S(=O)(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cncc(Br)c1
- Properties:
- ChEMBL ID: CHEMBL3134353
- Molecule type: Small molecule
- Molecular weight: 430.74
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.95
- LogP: 4.42
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for inhibitory activity against 20S proteasome from human liver and brain
- Assay organism: Homo sapiens
- Assay tissue: Brain
- Target name: 20S proteasome
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)CCCCCCCC(=O)NC(CCC/N=C(\N)NS(=O)(=O)c1c(C)cc(OC)c(C)c1C)C(=O)NC(C=O)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL73602
- Molecule type: Small molecule
- Molecular weight: 667.87
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 195.35
- LogP: 3.11
- Rotatable bonds: 21
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 95; units nM; pChEMBL 7.02

## Query Molecule B
- Canonical SMILES: CC(C)CC(C=O)NC(=O)C(CCC/N=C(\N)N[N+](=O)[O-])NC(=O)C(CCCCCCCCN1C(=O)c2ccccc2C1=O)C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL307387
- Molecule type: Small molecule
- Molecular weight: 683.85
- Heavy atoms: 49
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 206.2
- LogP: 3.91
- Rotatable bonds: 22
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Bactericidal activity against Staphylococcus aureus ATCC 25923 at 4 ug/ml incubated for 20 hrs in CAMHB followed by culturing onto CAMHA for 48 hrs by colony counting analysis
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)C[N+](Cc1cn(-c3ccc(C(C)(C)C)cc3)nn1)(Cc1cn(-c3ccc(C(C)(C)C)cc3)nn1)CC2
- Properties:
- ChEMBL ID: CHEMBL5197227
- Molecular weight: 620.82
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 79.88
- LogP: 6.73
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 1
- Fraction Csp3: 0.41
- QED: 0.18

## 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: COc1cc2c(cc1OC)C[N+](Cc1cn(-c3ccc(OCc4ccccc4)c(F)c3)nn1)(Cc1cn(-c3ccc(OCc4ccccc4)c(F)c3)nn1)CC2
- Properties:
- ChEMBL ID: CHEMBL5191758
- Molecular weight: 756.83
- Heavy atoms: 56
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 98.34
- LogP: 7.57
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 1
- Fraction Csp3: 0.21
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against NNRTI-resistant HIV1 NL4-3 with reverse transcriptase K103N mutation infected in human CEM-SS cells assessed as inhibition of virus-induced cytopathic effect by XTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: CEM-SS
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
- Properties:
- ChEMBL ID: CHEMBL57
- Preferred name: NEVIRAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.12
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: COC(=O)CCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1
- Properties:
- ChEMBL ID: CHEMBL107200
- Molecule type: Small molecule
- Molecular weight: 614.28
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 97.36
- LogP: 5.58
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
- Assay organism: Homo sapiens
- Assay cell type: K-562, COLO 205, SK-N-BE(2) and MV-4-11
- Target name: Serine/threonine-protein kinase SIK3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
- Properties:
- ChEMBL ID: CHEMBL495727
- Preferred name: AT-9283
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 381.44
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 110.96
- LogP: 2.07
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 4108; units nM; pChEMBL 5.39; comment Active

## Query Molecule B
- Canonical SMILES: CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12
- Properties:
- ChEMBL ID: CHEMBL4289017
- Preferred name: PF-03814735
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 474.49
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 99.25
- LogP: 4.06
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to AMPA receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: Glutamate receptor ionotropic AMPA
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(-c2ccc3[nH]c(=O)c(=O)[nH]c3c2)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL5198336
- Molecular weight: 316.7
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 103.02
- LogP: 2.23
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24000; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)O)cc1-c1ccc2[nH]c(=O)c(=O)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL5174264
- Molecular weight: 296.28
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 103.02
- LogP: 1.89
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT8 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-8
- Target name: HCT-8
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL507001
- Preferred name: DIOSCIN
- Molecule type: Small molecule
- Molecular weight: 869.05
- Heavy atoms: 61
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 16
- TPSA: 235.68
- LogP: 1.24
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 351; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](OC(C)=O)[C@H](O[C@@H]4CC([C@H](C)C(=O)CC[C@@H](C)CO)[C@@]5(C)CC[C@H]6[C@@H](CC[C@H]7C[C@@H](O)CC[C@@]76C)[C@H]45)OC[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL1770264
- Molecule type: Small molecule
- Molecular weight: 875.06
- Heavy atoms: 62
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 15
- TPSA: 216.97
- LogP: 3.96
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 7