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: Binding affinity to wild-type telomeric 22 H2 G-quadruplex DNA (unknown origin) assessed as increase in positive cotton effect at 295 nm at 40 to 80 uM in presence of KCl by electronic circular dichorism spectra analysis
- Assay organism: Not specified
- Target name: quadruplex DNA
- Target type: NUCLEIC-ACID
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC
- Properties:
- ChEMBL ID: CHEMBL13045
- Preferred name: CHELERYTHRINE
- Molecule type: Small molecule
- Molecular weight: 348.38
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.8
- LogP: 3.72
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 1
- Fraction Csp3: 0.19
- QED: 0.41

## 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: c1c2c(cc3c1OCO3)-c1cc3ccc4c(c3c[n+]1CC2)OCO4
- Properties:
- ChEMBL ID: CHEMBL362071
- Preferred name: COPTISINE
- Molecule type: Small molecule
- Molecular weight: 320.32
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.8
- LogP: 2.81
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.21
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60 cells
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)[C@H](OC(=O)c2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL541013
- Preferred name: GLOCHIERIOSIDE B
- Molecule type: Small molecule
- Molecular weight: 873.09
- Heavy atoms: 62
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 14
- TPSA: 225.06
- LogP: 3.24
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6600; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: CC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)[C@H](OC(=O)c2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL557563
- Preferred name: GLOCHIERIOSIDE A
- Molecule type: Small molecule
- Molecular weight: 873.09
- Heavy atoms: 62
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 14
- TPSA: 225.06
- LogP: 3.24
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR
- Assay organism: Homo sapiens
- Assay cell type: IMR-32
- Target name: Melanin-concentrating hormone receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)cc(NC2CCN(Cc3ccc4ccccc4c3)CC2)c2cc(Cl)ccc21
- Properties:
- ChEMBL ID: CHEMBL206953
- Molecule type: Small molecule
- Molecular weight: 431.97
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.27
- LogP: 5.42
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: CCCCCn1c(=O)nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21
- Properties:
- ChEMBL ID: CHEMBL205760
- Molecule type: Small molecule
- Molecular weight: 483.01
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 68.62
- LogP: 5.05
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against methicillin-resistant Staphylococcus aureus USA300 LAC assessed as change in bacterial growth at 0.2 mM after 24 hrs
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1coc2ccccc12.Cl
- Properties:
- ChEMBL ID: CHEMBL4086008
- Molecule type: Small molecule
- Molecular weight: 389.93
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.38
- LogP: 6.67
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1cccc2cc[nH]c12.Cl
- Properties:
- ChEMBL ID: CHEMBL4101749
- Molecule type: Small molecule
- Molecular weight: 388.94
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 19.03
- LogP: 6.4
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: LC50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MCF7 cells at 100 uM after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@H]2C[C@]3(C)[C@H](O)CCC(=C)[C@@H]3[C@@H](O)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL1092158
- Preferred name: ANTHEMIN B
- Molecule type: Small molecule
- Molecular weight: 264.32
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 1.18
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.39

## 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 LC50; comment Not Active

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@H]2C[C@@]3(C)[C@H](C(=C)CC[C@@H]3O)[C@@H](O)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL510333
- Preferred name: ELEGALACTONE A
- Molecule type: Small molecule
- Molecular weight: 264.32
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 1.18
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Aldo-keto reductase family 1 member B1
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)C2(CCOc3ccc(Oc4ccccc4)cc32)N1
- Properties:
- ChEMBL ID: CHEMBL82493
- Molecule type: Small molecule
- Molecular weight: 310.31
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.66
- LogP: 2.3
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: O=C1S/C(=C\c2cccc(O)c2)C(=O)N1CC(=O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1163929
- Molecule type: Small molecule
- Molecular weight: 331.27
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 74.68
- LogP: 2.56
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against SARS coronavirus FFMI replication in Caco-2 cells
- Assay organism: Severe acute respiratory syndrome-related coronavirus
- Assay cell type: Caco-2
- Target name: SARS-CoV
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome-related coronavirus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)N(C)C)C(=O)CF
- Properties:
- ChEMBL ID: CHEMBL381698
- Molecule type: Small molecule
- Molecular weight: 423.49
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.81
- LogP: 1.83
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 12600; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)N(C)C)C(=O)CF
- Properties:
- ChEMBL ID: CHEMBL201212
- Molecule type: Small molecule
- Molecular weight: 437.51
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.81
- LogP: 2.22
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human HT-29 cells
- 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: CCNCCCCNC[C@@H]1C[C@H]1NCCCCNCC
- Properties:
- ChEMBL ID: CHEMBL560831
- Molecule type: Small molecule
- Molecular weight: 284.49
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 48.12
- LogP: 1.33
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: CCNCCCNC/C=C\CNCCCNCC.Cl.Cl.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL4296681
- Molecule type: Small molecule
- Molecular weight: 402.28
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 48.12
- LogP: 2.41
- Rotatable bonds: 14
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of purified TrkA cytoplasmic domain (unknown origin) by HTRF assay
- Assay organism: Homo sapiens
- Target name: High affinity nerve growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2cn(CC(=O)Nc3cc(C4CC4)nn3-c3ccccc3)nn2)ccc1-n1cnc(C)c1
- Properties:
- ChEMBL ID: CHEMBL3298266
- Molecule type: Small molecule
- Molecular weight: 494.56
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 104.68
- LogP: 4.15
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 662; units nM; pChEMBL 6.18

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cc(NC(=O)Cn2cc(-c3ccc(-n4ccnc4)nc3)nn2)n(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL3298268
- Molecule type: Small molecule
- Molecular weight: 468.53
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 121.23
- LogP: 3.04
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug transport
- Label type: binary
- Binary semantics: activity
- Target name: Solute carrier family 22 member 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL182
- Preferred name: GANCICLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 255.23
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 139.28
- LogP: -1.97
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## 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 Drug transport; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1nc(O)c2ncn(CCC(CO)CO)c2n1
- Properties:
- ChEMBL ID: CHEMBL1540
- Preferred name: PENCICLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 253.26
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.31
- LogP: -0.9
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against HUVEC cells expressing TRPV1 receptors assessed as reduction in cell viability at 0.1 to 10 uM measured after 48 hrs by Alamar Blue assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(CNC(=O)CCCc2ccc(-c3cccnc3)s2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL5429923
- Molecular weight: 382.49
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.45
- LogP: 4.16
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.61

## 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: COc1cc(CNC(=O)CCCc2ccc(I)s2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL5422020
- Molecular weight: 431.3
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.56
- LogP: 3.71
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to GMP-stabilized FLAG-tagged KRAS G12C mutant (unknown origin) using desthiobiotin-GTP probe by alphascreen assay
- Assay organism: Homo sapiens
- Target name: GTPase KRas
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COS(=O)(=O)NC(=O)OCCNC(=O)CCl)[C@@H](O)[C@H]2O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL3953729
- Molecule type: Small molecule
- Molecular weight: 525.88
- Heavy atoms: 34
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 250.08
- LogP: -3.34
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.14

## 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 Ki; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)OCCNC(=O)CCl)[C@@H](O)[C@H]2O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL3935647
- Molecule type: Small molecule
- Molecular weight: 596.76
- Heavy atoms: 37
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 261.44
- LogP: -1.37
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Noncompetitive inhibition of Escherichia coli K12 IS expressed in Escherichia coli BL21(DE3) by double reciprocal plot in presence of cofactor Mg2+
- Assay organism: Escherichia coli K-12
- Target name: Isochorismate synthase EntC
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli K-12

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2cccc(Cl)c2)C(N)=O)c([N+](=O)[O-])c1O
- Properties:
- ChEMBL ID: CHEMBL1088356
- Molecule type: Small molecule
- Molecular weight: 505.96
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 190.68
- LogP: 1.7
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.16

## 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: COc1cc(OC)cc(C(=O)N[C@@H](CCCNC(=O)c2cccc(OCC(=O)O)c2)C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])c(O)c2)C(N)=O)c1
- Properties:
- ChEMBL ID: CHEMBL1094070
- Molecule type: Small molecule
- Molecular weight: 681.66
- Heavy atoms: 49
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 258.75
- LogP: 1.3
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against beta-2 adrenergic receptor in guinea pig tracheal strip is determined
- Assay organism: Cavia porcellus
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CC(C)NCC(O)COc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL27
- Preferred name: PROPRANOLOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 259.35
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 2.58
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28.84; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: NCC1OCCc2cc(O)c(O)cc21
- Properties:
- ChEMBL ID: CHEMBL105383
- Molecule type: Small molecule
- Molecular weight: 195.22
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 0.67
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human LNCAP cells after 3 days by WST-1 assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1ccnc1/C=C/C=C/C(=O)/C=C/c1nccs1
- Properties:
- ChEMBL ID: CHEMBL4076898
- Molecule type: Small molecule
- Molecular weight: 285.37
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.78
- LogP: 3.21
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 750; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: CCC(C)n1ccnc1/C=C/C=C/C(=O)/C=C/c1nc2ccccc2n1C(C)CC
- Properties:
- ChEMBL ID: CHEMBL4086611
- Molecule type: Small molecule
- Molecular weight: 402.54
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 52.71
- LogP: 6.03
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.52