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: Antimycobacterial activity against Mycobacterium tuberculosis H37Rv infected in human monocyte-derived macrophages assessed as reduction of colony forming unit at 16 ug/ml after 3 weeks by broth microdilution method in presence of 0.05 ug/ml of isoniazid
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: CN1CCCCC1CCn1ccc2ccc(Br)cc21
- Properties:
- ChEMBL ID: CHEMBL3593724
- Molecule type: Small molecule
- Molecular weight: 321.26
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 8.17
- LogP: 4.28
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

## 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: COc1ccc(N(CCC2CCCCN2C)C(C)C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3593555
- Molecule type: Small molecule
- Molecular weight: 320.48
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.94
- LogP: 3.79
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity (Ki) against binding of [3H]NMS to membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M2
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Muscarinic acetylcholine receptor M2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCNC(=O)CNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NCC1CCCN(CC2CCCCC2)C1
- Properties:
- ChEMBL ID: CHEMBL177040
- Molecule type: Small molecule
- Molecular weight: 636.88
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.54
- LogP: 5.83
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 270; units nM; pChEMBL 6.57

## Query Molecule B
- Canonical SMILES: O=C(NC[C@H]1CCCN(CC2CCCCC2)C1)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2112957
- Molecule type: Small molecule
- Molecular weight: 688.96
- Heavy atoms: 51
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.96
- LogP: 6.8
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 9.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal GST-tagged EGFR (696-end residues) expressed in baculovirus expression system using Srctide as substrate by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cccnc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL4545086
- Molecule type: Unknown
- Molecular weight: 500.61
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 100.44
- LogP: 3.9
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 63000; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cccnc34)n2)c(OC)cc1NCCN(C)C
- Properties:
- ChEMBL ID: CHEMBL4575647
- Molecule type: Unknown
- Molecular weight: 486.58
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 109.23
- LogP: 3.88
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human GPR142 expressed in CHO cells measured for 3 to 5 mins by Fluo-4AM dye-based FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Probable G-protein coupled receptor 142
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nccn1-c1ccc(-c2cn(CC(=O)Nc3cccc(Cl)c3Cl)nn2)cn1
- Properties:
- ChEMBL ID: CHEMBL3965469
- Molecule type: Small molecule
- Molecular weight: 428.28
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 90.52
- LogP: 3.78
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 24; units nM; pChEMBL 7.62

## Query Molecule B
- Canonical SMILES: Cc1nccn1Cc1ccc(-c2cn(CC(=O)Nc3cccc(Cl)c3Cl)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL3896896
- Molecule type: Small molecule
- Molecular weight: 441.32
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.63
- LogP: 4.44
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Wound healing activity in human HaCaT cells assessed as wound closure rate at 2.2 ug/mL after 24 hrs by inverted microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HaCaT
- Target name: HaCaT
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H](Cc3ccc(O)cc3)C(=O)O)C(=O)[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL2392194
- Molecule type: Small molecule
- Molecular weight: 507.5
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 170.46
- LogP: 2.56
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.22

## 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: CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCC(=O)O)C(=O)[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL2392198
- Molecule type: Small molecule
- Molecular weight: 429.43
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 150.23
- LogP: 2.02
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Affinity against Sigma opioid receptor type 2 using [3H]- DTG in rat liver membranes
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Sigma non-opioid intracellular receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1C=Cc2ccccc2[C@H]1CCNCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL346665
- Molecule type: Small molecule
- Molecular weight: 305.46
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 5.25
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 854; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL560
- Molecule type: Small molecule
- Molecular weight: 285.43
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.88
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of epithelial-to-mesenchymal transition in human A549 cells assessed as upregulation of E-cadherin protein expression at 50 to 200 nM by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL1421
- Preferred name: DASATINIB ANHYDROUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 488.02
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 106.51
- LogP: 3.31
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.47

## 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: CN1CCN(C(=O)Cn2cc(CNC(=O)Nc3ccc(F)cc3F)c3cc(F)ccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL5574268
- Molecular weight: 459.47
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.61
- LogP: 3.15
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC3 cells after 6 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- 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: CHEMBL417
- Preferred name: EPIRUBICIN
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 460; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: COc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(-c3c(OC)cc4c(c3O)C(=O)C3=C(C4=O)[C@@H](O)[C@](C)(O)[C@H](O)C3)c1C2=O
- Properties:
- ChEMBL ID: CHEMBL2011667
- Preferred name: ALTERPORRIOL P
- Molecule type: Small molecule
- Molecular weight: 602.55
- Heavy atoms: 44
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 208.12
- LogP: 2.12
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Muscarinic acetylcholine receptor M4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [2H]C([2H])(Nc1ncnc2c1ccc1nn(C)c(C)c12)c1ccc(C(C)(C)O)cc1
- Properties:
- ChEMBL ID: CHEMBL4640311
- Molecule type: Unknown
- Molecular weight: 363.46
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.86
- LogP: 3.66
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 886; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: Cn1nnc2ccc(C(=O)NC3CN(c4ccnc(C(F)(F)F)c4)C3)c(N)c21
- Properties:
- ChEMBL ID: CHEMBL4644929
- Molecule type: Unknown
- Molecular weight: 391.36
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.96
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration of compound against formation of Enterovirus 71 (BrCr) genotype A plaque in plaque reduction assay
- Assay organism: Enterovirus
- Target name: Enterovirus
- Target type: ORGANISM
- Target organism: Enterovirus

## Reference Molecule A
- Canonical SMILES: O=C1N(CCCCCCOc2ccc(Br)cc2)CCN1c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL291183
- Molecule type: Small molecule
- Molecular weight: 418.34
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 45.67
- LogP: 4.73
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1260; units nM; pChEMBL 5.9

## Query Molecule B
- Canonical SMILES: c1ccc(C(c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL84696
- Molecule type: Small molecule
- Molecular weight: 446.56
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 50.08
- LogP: 4.73
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Hemolytic activity against sheep RBC at 20 to 100 uM after 30 mins by spectrophotometry
- Assay organism: Ovis aries
- Assay cell type: Erythrocyte
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCCCCCCC(=O)[C@H](CCCCN)N[C@@H]1C[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc3ccccc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1
- Properties:
- ChEMBL ID: CHEMBL1934537
- Molecule type: Protein
- Molecular weight: 1367.83
- Heavy atoms: 98
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 15
- TPSA: 380.58
- LogP: 3.22
- Rotatable bonds: 29
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.05

## 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: CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2C[C@@H](N)CN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1934536
- Molecule type: Protein
- Molecular weight: 1156.48
- Heavy atoms: 83
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 13
- TPSA: 351.48
- LogP: 0.16
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human DNA-topoisomerase 2 assessed as decrease in supercoiled pHOT DNA relaxation at 12.5 to 100 uM after 30 to 45 mins by ethidium bromide staining-based agarose gel electrophoresis method
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 2-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(CO)c(CO)c2n1CCc1c-2n(C)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4079048
- Molecule type: Small molecule
- Molecular weight: 296.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 50.32
- LogP: 2.5
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.76

## 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: Cn1c2c(c3ccccc31)CCn1c(-c3ccccc3)c(CO)c(CO)c1-2
- Properties:
- ChEMBL ID: CHEMBL4094619
- Molecule type: Small molecule
- Molecular weight: 358.44
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 50.32
- LogP: 3.85
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BxPC3 cells after 5 days by PrestoBlue assay
- Assay organism: Homo sapiens
- Assay cell type: BXPC-3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C#CCOC(=O)Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL3297878
- Molecule type: Small molecule
- Molecular weight: 345.26
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 122.91
- LogP: -0.69
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 237; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL888
- Preferred name: GEMCITABINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 263.2
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.6
- LogP: -1.29
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant mTOR expressed in insect cells assessed as inhibition of phosphorylation of (GFP)-4-EBP1 protein after 30 mins by fluorescence resonance energy transfer assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase mTOR
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@@H]2CC[C@H](C3)N2C2COC2)cc1
- Properties:
- ChEMBL ID: CHEMBL2334757
- Molecule type: Small molecule
- Molecular weight: 478.6
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 91.85
- LogP: 2.97
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)N2C(C)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2334759
- Molecule type: Small molecule
- Molecular weight: 464.57
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.69
- LogP: 3.12
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 8.12
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Lysophosphatidic acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCOP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL361255
- Preferred name: PHOSPHORIC ACID MONODECYL ESTER
- Molecule type: Small molecule
- Molecular weight: 238.26
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.76
- LogP: 3.24
- Rotatable bonds: 10
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.45

## 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL189515
- Molecule type: Small molecule
- Molecular weight: 499.59
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 133.16
- LogP: 5.75
- Rotatable bonds: 20
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0