jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-dofetilide from human ERG
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c2cc(Cl)cc1NS(=O)(=O)CCCCC[C@H]1CN(CCN1C(=O)C(C)C)C2
- Properties:
- ChEMBL ID: CHEMBL5283506
- Molecular weight: 442.03
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.72
- LogP: 3.63
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: Cc1c2cc(C#N)cc1NS(=O)(=O)CCCCC[C@H]1CN(CCN1C(=O)C(C)C)C2
- Properties:
- ChEMBL ID: CHEMBL5287800
- Molecular weight: 432.59
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 93.51
- LogP: 2.85
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against Plasmodium falciparum infected in O+ human erythrocytes assessed as reduction in parasites at trophozoites stage at 200 nM after 48 hrs by Giemsa staining based microscopy
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccccc1)N[C@@H](CCCCCC(=O)NO)C(=O)Nc1cccc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL220692
- Molecule type: Small molecule
- Molecular weight: 460.53
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 120.42
- LogP: 3.83
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.15

## 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: O=C(CCCCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1cccc2cccnc12)NO
- Properties:
- ChEMBL ID: CHEMBL221655
- Molecule type: Small molecule
- Molecular weight: 473.53
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 136.21
- LogP: 3.91
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human estrogen receptor negative SKBR3 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SK-BR-3
- Target name: SK-BR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(N2C(=O)CSC2c2cccc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL2414216
- Molecule type: Small molecule
- Molecular weight: 319.43
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 4.93
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.67

## 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: O=C1CSC(c2ccccc2)N1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2414215
- Molecule type: Small molecule
- Molecular weight: 255.34
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 3.47
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SF295 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SF-295
- Target name: SF-295
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C=C(N[C@@H](Cc2ccccc2)C(=O)O)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4469689
- Molecule type: Unknown
- Molecular weight: 321.33
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.47
- LogP: 2.24
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: O=C(O)CNC1=CC(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL4459344
- Molecule type: Unknown
- Molecular weight: 231.21
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.47
- LogP: 0.62
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at PPARalpha/PPARgamma in human AT-MSC cells assessed as upregulation of FADS2 mRNA at 10 uM incubated for 3 days by qRT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: Adipose tissue derived mesenchymal stem cell
- Target name: PPAR alpha/gamma
- Target type: SELECTIVITY GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c(/C=C/C(=O)OCc2cc(=O)c(O)co2)c1
- Properties:
- ChEMBL ID: CHEMBL4797877
- Molecule type: Unknown
- Molecular weight: 332.31
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 95.2
- LogP: 2.12
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.64

## 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(/C=C/C(=O)OCc2cc(=O)c(O)co2)c1OC
- Properties:
- ChEMBL ID: CHEMBL4765137
- Molecule type: Unknown
- Molecular weight: 332.31
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 95.2
- LogP: 2.12
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: H3396
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3359822
- Molecule type: Small molecule
- Molecular weight: 731.98
- Heavy atoms: 52
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 166.61
- LogP: 3.1
- Rotatable bonds: 21
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 105; units nM; pChEMBL 6.98
- type IC50; relation =; value 105; units nM; pChEMBL 6.98

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL2103835
- Molecule type: Small molecule
- Molecular weight: 717.99
- Heavy atoms: 51
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 149.54
- LogP: 3.53
- Rotatable bonds: 20
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 10
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 to 20 mins by Ellman's method
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: CC(C)=CCOc1cc(O)c2c(c1)OC(c1cccc(Br)c1)CC2=O
- Properties:
- ChEMBL ID: CHEMBL5090337
- Molecule type: Unknown
- Molecular weight: 403.27
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 5.21
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 820; units nM; pChEMBL 6.09

## Query Molecule B
- Canonical SMILES: CC(C)=CCOc1ccc2c(c1)OC(c1ccccc1)CC2=O
- Properties:
- ChEMBL ID: CHEMBL5081362
- Molecule type: Unknown
- Molecular weight: 308.38
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 4.74
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against dihydrofolate reductase of Streptococcus faecium
- Assay organism: Enterococcus faecium
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL1160189
- Molecule type: Small molecule
- Molecular weight: 592.57
- Heavy atoms: 43
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 245.37
- LogP: 0.91
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 340; units nM; pChEMBL 6.47

## Query Molecule B
- Canonical SMILES: C#CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL1160181
- Molecule type: Small molecule
- Molecular weight: 979.91
- Heavy atoms: 70
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 16
- TPSA: 444.57
- LogP: -1.04
- Rotatable bonds: 29
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against human carbonic anhydrase II.
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(COS(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL154865
- Molecule type: Small molecule
- Molecular weight: 201.25
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 69.39
- LogP: 0.72
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.7; units nM; pChEMBL 8.57

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)OCC1c2ccccc2-c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL152994
- Molecule type: Small molecule
- Molecular weight: 275.33
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 69.39
- LogP: 2.02
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human TLR4 expressed in HEK-Blue cells assessed as decrease in LPS-induced TLR4 response incubated for 1 hr followed by LPS stimulation and further incubated for 22 hrs by cell based reporter assay
- Assay organism: Homo sapiens
- Target name: Toll-like receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCOC(=O)N(c1ccc(F)cc1Cl)S(=O)(=O)C1CCCC=C1C(=O)OCC
- Properties:
- ChEMBL ID: CHEMBL4436615
- Molecule type: Unknown
- Molecular weight: 443.88
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 89.98
- LogP: 3.43
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3897; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=CCCCC1S(=O)(=O)N(Cc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4538376
- Molecule type: Unknown
- Molecular weight: 496.94
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 106.82
- LogP: 4.77
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: BPH-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL168
- Preferred name: OLEANOLIC_ACID
- Molecule type: Small molecule
- Molecular weight: 456.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.23
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- 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
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1Cc1ccc(C(=O)Nc2ccccc2N)cc1
- Properties:
- ChEMBL ID: CHEMBL5176010
- Molecular weight: 537.57
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.46
- LogP: 5.32
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A431 cells
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: A-431
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1cccc(C(=O)c2cc3ccccc3[nH]2)c1)NO
- Properties:
- ChEMBL ID: CHEMBL242533
- Molecule type: Small molecule
- Molecular weight: 306.32
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 82.19
- LogP: 2.92
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1cccc(C(=O)c2cc3ccccc3o2)c1)NO
- Properties:
- ChEMBL ID: CHEMBL390452
- Molecule type: Small molecule
- Molecular weight: 307.31
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.54
- LogP: 3.18
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to bacterial CoCoNDM-1 expressed in Escherichia coli BL21(DE3) assessed as CoCoNDM-1-compound ternary complex formation at 1 equiv by 1H EPR spectroscopic method
- Assay organism: Bacteria
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1cccc(-c2cc(C(=O)O)nc(C(=O)O)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4068259
- Molecule type: Small molecule
- Molecular weight: 258.23
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 113.51
- LogP: 1.73
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## 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: O=C(O)c1cccc(C(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL284104
- Preferred name: DIPICOLINIC ACID
- Molecule type: Small molecule
- Molecular weight: 167.12
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 87.49
- LogP: 0.48
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimycobacterial activity against Mycobacterium tuberculosis H37Rv M16-4 harboring V684A mutant assessed as inhibition of bacterial growth incubated for 7 days by broth dilution method
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: O=C(NC1CCCCCCC1)c1cc2ccccc2[se]1
- Properties:
- ChEMBL ID: CHEMBL5284269
- Molecular weight: 334.32
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 3.74
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.83

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

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

## Query Molecule B
- Canonical SMILES: O=C(NC1CCCCCCC1)c1cc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL5286624
- Molecular weight: 287.43
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.1
- LogP: 4.74
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kalpha (unknown origin)
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
- Properties:
- ChEMBL ID: CHEMBL98350
- Preferred name: LY-294002
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 307.35
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.68
- LogP: 3.3
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7900; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: N#Cc1c(-c2ccc(Cl)cc2)nc(N/N=C/c2cccc(O)c2)nc1N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL5432408
- Molecular weight: 434.89
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.66
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 5.9