jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro affinity at mutant D2 receptor (S194A) in C6 (glioma) cell membranes.
- Assay cell type: C6 glioma
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1C[C@H](C(N)=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
- Properties:
- ChEMBL ID: CHEMBL227213
- Molecule type: Small molecule
- Molecular weight: 267.33
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 62.12
- LogP: 1.52
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2.8; units nM; pChEMBL 8.55

## Query Molecule B
- Canonical SMILES: CCCN1Cc2c(C)cccc2[C@@H]2c3cc(O)c(O)cc3CC[C@H]21
- Properties:
- ChEMBL ID: CHEMBL104141
- Molecule type: Small molecule
- Molecular weight: 323.44
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 4.08
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Nitric Oxide Synthase, Inducible (iNOS) at 10 µM in the Eurofins-Panlabs enzyme assay (Eurofins_assay_144000)
- Assay organism: Mus musculus
- Target name: Nitric oxide synthase, inducible
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4594444
- Preferred name: PECAVAPTAN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 543.33
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.99
- LogP: 3.62
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- 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 Inhibition; relation =; value -1; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL2048623
- Molecule type: Small molecule
- Molecular weight: 526.63
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.9
- LogP: 5.66
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VEGFR2 (unknown origin) by Kinase-Glo max reagent-based assay
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1/C(=N\N=c2\[nH]c(-c3ccc([N+](=O)[O-])cc3)cs2)c2cc(Cl)ccc2N1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4750035
- Molecule type: Unknown
- Molecular weight: 489.94
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.96
- LogP: 5.16
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 88; units nM; pChEMBL 7.06

## Query Molecule B
- Canonical SMILES: O=C1/C(=N\N=c2\[nH]c(-c3ccc(Cl)cc3)cs2)c2cc(Cl)ccc2N1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4743088
- Molecule type: Unknown
- Molecular weight: 479.39
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.82
- LogP: 5.9
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human testicular C17,20-lyase, cytochrome P450 17A1; No inhibition
- Assay organism: Homo sapiens
- Target name: Steroid 17-alpha-hydroxylase/17,20 lyase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=N\N(C)C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL344891
- Molecule type: Small molecule
- Molecular weight: 358.57
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.83
- LogP: 4.86
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.43

## 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: C#C[C@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL341752
- Molecule type: Small molecule
- Molecular weight: 312.45
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 3.88
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Immuno-adjuvant activity in BALB/c mouse assessed as increase in intracellular level of INFgamma in spleen CD4+ cells at 50 ug, sc administered on day 0, 14 and 28 and measured at week 6 post immunization by flow cytometry analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](C(=O)NCCCCCCCCCCC(=O)OCc3cccc([N+](=O)[O-])c3)O[C@@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H]7O)[C@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4[C@]3(C)C=O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5191402
- Molecular weight: 2008.17
- Heavy atoms: 140
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 44
- TPSA: 705.19
- LogP: -3.94
- Rotatable bonds: 34
- Ring count: 14
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.01

## 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: COc1cccc(COC(=O)CCCCCCCCCCNC(=O)[C@H]2O[C@@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H]7O)[C@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4[C@]3(C)C=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)c1
- Properties:
- ChEMBL ID: CHEMBL5183296
- Molecular weight: 1993.2
- Heavy atoms: 139
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 43
- TPSA: 671.28
- LogP: -3.84
- Rotatable bonds: 34
- Ring count: 14
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of cell migration in HUVEC cells at 10 uM after 8 hrs by wound healing 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: O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccc(F)cc4)CC3c3ccco3)cc2)S1
- Properties:
- ChEMBL ID: CHEMBL5174358
- Molecular weight: 491.5
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 101.21
- LogP: 4.5
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.51

## 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: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity in human HL60 cells assessed as inhibition of cell viability incubated for 72 hrs by CCK-8 assay
- 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: Cc1cc(=O)cc2c3c1[C@H](O)[C@@H]1[C@@H]4OC(=O)[C@](CC2)(C(C)C4O)[C@H]31
- Properties:
- ChEMBL ID: CHEMBL4466271
- Molecule type: Unknown
- Molecular weight: 328.36
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 0.97
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: Cc1cc(=O)cc2c3c1C[C@@H]1[C@@H]4OC(=O)[C@](C[C@H]2O)(C(C)C4O)[C@H]31
- Properties:
- ChEMBL ID: CHEMBL4548870
- Molecule type: Unknown
- Molecular weight: 328.36
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 0.97
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human OE33 cells assessed as inhibition of cell growth measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: OE33
- Target name: OE33
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(C(=O)OC2=C(c3cccc4ncccc34)Oc3cc4ccccc4cc3-n3cccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL5200300
- Molecular weight: 502.57
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 59.83
- LogP: 5.78
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: O=C(OC1=C(c2cccc3ncccc23)Oc2cc3ccccc3cc2-n2cccc21)C1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL5197684
- Molecular weight: 487.56
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.38
- LogP: 5.94
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A549 cells assessed as cell viability after 6 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(O)c1coc(=O)c2c(O)cc(O)c(O)c12
- Properties:
- ChEMBL ID: CHEMBL2332664
- Molecule type: Small molecule
- Molecular weight: 238.19
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.13
- LogP: 0.96
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.43

## 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: COc1cc(O)cc2c(COC(C)=O)c(C)oc12
- Properties:
- ChEMBL ID: CHEMBL2332666
- Preferred name: PENICIFURAN B
- Molecule type: Small molecule
- Molecular weight: 250.25
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.9
- LogP: 2.52
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for inhibition of [3H]- dopamine uptake in rat caudate - putamen tissue.
- Assay organism: Rattus norvegicus
- Assay tissue: Caudate-putamen
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1C2CCC1C(/C=C/CO)C(c1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL443821
- Molecule type: Small molecule
- Molecular weight: 257.38
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 2.8
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 159; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
- Properties:
- ChEMBL ID: CHEMBL370805
- Preferred name: COCAINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 303.36
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.84
- LogP: 1.87
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 6.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HepG2 cells upto 30 by MTS colorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1O)C[C@@H]1NCCc3cc(O)c(OC)c-2c31
- Properties:
- ChEMBL ID: CHEMBL487388
- Preferred name: NORBOLDINE
- Molecule type: Small molecule
- Molecular weight: 313.35
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 70.95
- LogP: 2.52
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.79

## 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: COc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
- Properties:
- ChEMBL ID: CHEMBL487387
- Preferred name: STEPHOLIDINE
- Molecule type: Small molecule
- Molecular weight: 327.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 2.77
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to AChE (unknown origin) assessed as inhibition constant incubated for 30 mins by ellman's method
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1nc(Cl)c2ncn(C3O[C@H]4[C@H](OC(=O)[C@@H]4O)[C@H]3OC(C)=O)c2n1
- Properties:
- ChEMBL ID: CHEMBL5271146
- Molecular weight: 411.76
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 154.76
- LogP: -0.45
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 23670; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1nc(Cl)c2ncn(C3O[C@H](C(=O)NCc4ccccc4)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1
- Properties:
- ChEMBL ID: CHEMBL5266369
- Molecular weight: 602.99
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 189.93
- LogP: 1.45
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of N-(fluorescein-5-yl)-N'-(alpha-D-mannopyranosyloxyethyl)-thiocarbamide from Burkholderia cenocepacia J2315 BC2L-A expressed in Escherichia coli BL21 (DE3) cells incubated for 3 to 4 hrs by fluorescence polarization assay
- Assay organism: Burkholderia cenocepacia J2315
- Assay cell type: BL21-DE3
- Target name: Lectin
- Target type: SINGLE PROTEIN
- Target organism: Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))

## Reference Molecule A
- Canonical SMILES: C=CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3799758
- Molecule type: Small molecule
- Molecular weight: 220.22
- Heavy atoms: 15
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 99.38
- LogP: -2.01
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13600; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc12
- Properties:
- ChEMBL ID: CHEMBL3797837
- Molecule type: Small molecule
- Molecular weight: 338.31
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 129.59
- LogP: -0.72
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 5.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCOCC(O)C[Se]CC(O)CSc1ccc(S(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4876272
- Molecule type: Unknown
- Molecular weight: 440.45
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 109.85
- LogP: 0.89
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.19

## 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 Ki; relation =; value 241.2; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc([Se]CC(O)CSc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4849345
- Molecule type: Unknown
- Molecular weight: 402.4
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.39
- LogP: 1.24
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
- Assay organism: Mycobacterium tuberculosis
- Target name: Polyketide synthase Pks13
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2CCCN2C(=O)c2cc3c([nH]c2=O)CCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL3468881
- Molecule type: Small molecule
- Molecular weight: 338.41
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.4
- LogP: 2.85
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.94

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31871.04; units nM; pChEMBL 4.5
- type IC50; relation =; value 34453.85; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: Cc1cc(C)c2cc(CNCc3cccnc3)c3nn(C)c(=O)n3c2c1
- Properties:
- ChEMBL ID: CHEMBL3449965
- Molecule type: Small molecule
- Molecular weight: 347.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.22
- LogP: 2.49
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.23