jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Selectivity ratio of EC50 for mouse 5HT3A I190V receptor mutant to EC50 for wild type mouse 5HT3A receptor
- Assay organism: Mus musculus
- Target name: 5-hydroxytryptamine receptor 3A
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: NCCc1c[nH]c2ccc(O)cc12
- Properties:
- ChEMBL ID: CHEMBL39
- Preferred name: SEROTONIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 176.22
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 62.04
- LogP: 1.37
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1320; units nM; pChEMBL 5.88

## Query Molecule B
- Canonical SMILES: N=C(N)NC(=N)Nc1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL13790
- Molecule type: Small molecule
- Molecular weight: 211.66
- Heavy atoms: 14
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 2
- TPSA: 97.78
- LogP: 1.17
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PTP YOP
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(/C=C/c2ccc(/C=C/c3cc(C(=O)O)c(O)c(-c4ccco4)c3)cc2)cc(-c2ccco2)c1O
- Properties:
- ChEMBL ID: CHEMBL453868
- Molecule type: Small molecule
- Molecular weight: 534.52
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 141.34
- LogP: 7.36
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.15

## 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 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc(/C=C/c2ccc(/C=C/c3ccc(O)c(C(=O)O)c3)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL185726
- Molecule type: Small molecule
- Molecular weight: 402.4
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 115.06
- LogP: 4.84
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCV 1b NS5B RNA polymerase
- Assay organism: Hepatitis C virus subtype 1b
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CN(c1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccn3n(Cc3ccc(F)cc3)c1=O)N2)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL255107
- Molecule type: Small molecule
- Molecular weight: 545.57
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 142.55
- LogP: 1.95
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c(O)c2cc(C#N)cn21
- Properties:
- ChEMBL ID: CHEMBL258423
- Molecule type: Small molecule
- Molecular weight: 518.58
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 175.13
- LogP: 1.66
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of P70S6K phosphorylation in human HCC827 cells at 0.1 to 5 uM incubated for 2 hrs by immunoblotting analysis
- Assay organism: Homo sapiens
- Assay cell type: HCC827
- Target name: Ribosomal protein S6 kinase beta-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1
- Properties:
- ChEMBL ID: CHEMBL4297865
- Preferred name: ABIVERTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 487.54
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 98.41
- LogP: 4.51
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.33

## 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: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(N)c3)nc3[nH]ccc23)c1
- Properties:
- ChEMBL ID: CHEMBL4847264
- Molecule type: Unknown
- Molecular weight: 484.56
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 124.43
- LogP: 3.95
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EV71 protease 3C expressed in Escherichia coli BL21 using substrate NMA-IEALFQGPPK(DNP)FR preincubated for 30 mins followed by substrate addition measured after 2 hrs
- Assay organism: Enterovirus A71
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
- Properties:
- ChEMBL ID: CHEMBL3885329
- Molecule type: Small molecule
- Molecular weight: 413.52
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.37
- LogP: 1.83
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
- Properties:
- ChEMBL ID: CHEMBL3884779
- Molecule type: Small molecule
- Molecular weight: 399.49
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.37
- LogP: 1.44
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant SARS-CoV-2 3CLpro using Dacyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by FRET assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: COc1ccc(C[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)cc1
- Properties:
- ChEMBL ID: CHEMBL5624925
- Molecular weight: 721.78
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 163.87
- LogP: 2.93
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5335; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: [2H]C([2H])([2H])C(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL5630058
- Molecular weight: 570.73
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 137.57
- LogP: 2.42
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.28
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Peptide deformylase
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL506649
- Molecule type: Small molecule
- Molecular weight: 359.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 86.88
- LogP: 3.15
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- 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; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: O=CN(O)C[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL481391
- Molecule type: Small molecule
- Molecular weight: 392.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 89.53
- LogP: 2.93
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human A549 cells assessed as inhibition of cell proliferation measured after 48 hrs by MTT assay based microtiter plate 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: C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL553
- Preferred name: ERLOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 393.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.73
- LogP: 3.41
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11680; units nM; pChEMBL 4.93

## Query Molecule B
- Canonical SMILES: COc1cc(/C=N/NC(=O)COC2=NC(C)=NC3C2C(C)=NN3c2ccccc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5281486
- Molecular weight: 492.54
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 118.7
- LogP: 2.85
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of tyrosine kinase receptor (unknown origin) by ELISA
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cccc(C[S+]([O-])/C=C2\C(=O)Nc3ccccc32)c1
- Properties:
- ChEMBL ID: CHEMBL5194430
- Molecular weight: 313.38
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.39
- LogP: 2.94
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2230; units nM; pChEMBL 5.65

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccccc2/C1=C/[S+]([O-])Cc1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL5207770
- Molecular weight: 362.25
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 52.16
- LogP: 3.69
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.87
## 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 incubated for 72 hrs by CellTiter Glo assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCOc1cc2ncnc(Nc3cccc(OS(=O)(=O)F)c3)c2cc1OCCOC
- Properties:
- ChEMBL ID: CHEMBL5633067
- Molecular weight: 467.48
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 118.1
- LogP: 3.02
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.31

## 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: COCCOc1cc2ncnc(Nc3cc(Cl)cc(OS(=O)(=O)F)c3)c2cc1OCCOC
- Properties:
- ChEMBL ID: CHEMBL5631269
- Molecular weight: 501.92
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 118.1
- LogP: 3.67
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of human recombinant ST6Gal-1 using CMP-Neu5Ac and p-nitrophenyl LacNAc as donar and acceptor by Lineweaver-Burk double reciprocal plot analysis
- Assay organism: Homo sapiens
- Target name: Beta-galactoside alpha-2,6-sialyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)NC[C@@H]1C[C@@H](C(OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)P(=O)([O-])[O-])C[C@H]1OCc1ccccc1.[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL3629694
- Molecule type: Small molecule
- Molecular weight: 728.47
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 15
- TPSA: 270.71
- LogP: -11.05
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 865; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1C[C@H](C(OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)P(=O)([O-])[O-])C[C@H]1OCc1ccccc1.[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL3629692
- Molecule type: Small molecule
- Molecular weight: 714.45
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 15
- TPSA: 270.71
- LogP: -11.3
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Sir2p in yeast DMY2844 assessed as growth inhibition at 800 uM after 48 hrs
- Assay organism: Saccharomyces cerevisiae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL541
- Preferred name: BENZOIC ACID
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 122.12
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 1.38
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## 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: CN(C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL371654
- Molecule type: Small molecule
- Molecular weight: 121.18
- Heavy atoms: 9
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 1.75
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for the displacement of the muscarinic QNB in a genetically transformed rat cell line (m1c2) transfected with cloned m1 receptors (m1-QNBm1c2)
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)C1=CCCN(C)C1
- Properties:
- ChEMBL ID: CHEMBL7303
- Preferred name: ARECOLINE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 155.2
- Heavy atoms: 11
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 0.42
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11920; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: CCN1C(=O)OC[C@@H]1Cc1cncn1C
- Properties:
- ChEMBL ID: CHEMBL37132
- Molecule type: Small molecule
- Molecular weight: 209.25
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.36
- LogP: 0.8
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human LnCAP cells pretreated at 20 uM for 16 hrs followed by 20 Gy radiation assessed after 24 hrs post radiation by fluorescence microscopy
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL453598
- Molecule type: Small molecule
- Molecular weight: 428.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 4.53
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.46

## 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: CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc(F)cc2)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL358095
- Molecule type: Small molecule
- Molecular weight: 378.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 3.65
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 after 72 hrs by SYBR green dye-based spectrofluorometer analysis
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CC(C)CNCCOC1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL4637107
- Molecule type: Unknown
- Molecular weight: 383.53
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 58.18
- LogP: 3.46
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2.4; units nM; pChEMBL 8.62

## Query Molecule B
- Canonical SMILES: C[C@@H]1CC[C@H]2[C@@H](C)C(OC(=O)Cc3ccccc3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
- Properties:
- ChEMBL ID: CHEMBL4640629
- Molecule type: Unknown
- Molecular weight: 402.49
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.22
- LogP: 3.98
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 9.3