jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Photocytotoxicity against mouse NIH/3T3 cells assessed as reduction in cell viability preincubated for 24 hrs followed by washout and 1 J/cm2 light irradiation for 24 hrs by resazurin reduction assay
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: NIH3T3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: [N-]=[N+]=NCc1cc2n(n1)CC1c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc([nH]5)c3-c3cccc(O)c3)C=C4)C1C2
- Properties:
- ChEMBL ID: CHEMBL5416861
- Molecular weight: 827.91
- Heavy atoms: 63
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 204.86
- LogP: 11.11
- Rotatable bonds: 6
- Ring count: 11
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 93.14; units nM; pChEMBL 7.03

## Query Molecule B
- Canonical SMILES: COC(=O)c1cc2n(n1)CC1c3nc(c(-c4cccc(OC(C)=O)c4)c4ccc([nH]4)c(-c4cccc(OC(C)=O)c4)c4nc(c(-c5cccc(OC(C)=O)c5)c5ccc([nH]5)c3-c3cccc(OC(C)=O)c3)C=C4)C1C2
- Properties:
- ChEMBL ID: CHEMBL5401851
- Molecular weight: 999.05
- Heavy atoms: 75
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 206.68
- LogP: 10.96
- Rotatable bonds: 9
- Ring count: 11
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cells incubated for 120 mins by radioligand binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Melatonin receptor type 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)NCCc1nncc2ccc(OC)cc12
- Properties:
- ChEMBL ID: CHEMBL4745789
- Molecule type: Unknown
- Molecular weight: 259.31
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.11
- LogP: 1.71
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1470; units nM; pChEMBL 5.83

## Query Molecule B
- Canonical SMILES: COc1cccc(-c2nc(CCNC(C)=O)c3cc(OC)ccc3n2)c1
- Properties:
- ChEMBL ID: CHEMBL4747996
- Molecule type: Unknown
- Molecular weight: 351.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.34
- LogP: 2.99
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human HL60 cells at 0.1 nM after 96 hrs
- 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: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H]4C[C@@H](CC(C)(C)O)CO4)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL597182
- Molecule type: Small molecule
- Molecular weight: 444.66
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.92
- LogP: 4.94
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.57

## 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: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H]4C[C@@H](CC(C)(C)O)CO4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL598672
- Molecule type: Small molecule
- Molecular weight: 430.63
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.92
- LogP: 4.69
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HN5 cells expressing EGFR by MEB assay
- Assay organism: Homo sapiens
- Assay cell type: HN5
- Target name: HN5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)CCNCc1cc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)cs1
- Properties:
- ChEMBL ID: CHEMBL474431
- Molecule type: Small molecule
- Molecular weight: 603.17
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 93.21
- LogP: 6.67
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.16

## 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: Fc1cccc(COc2ccc(Nc3ncnc4cc(-c5ccc[nH]5)sc34)cc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL473436
- Molecule type: Small molecule
- Molecular weight: 450.93
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.83
- LogP: 6.8
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PI3Kalpha by fluorescence polarization format assay
- 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: OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccc5)CC4)c3n2)c1
- Properties:
- ChEMBL ID: CHEMBL589142
- Molecule type: Small molecule
- Molecular weight: 484.6
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 79.54
- LogP: 3.66
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45; units nM; pChEMBL 7.35

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(-c2nc(N3CCOCC3)c3nnn(C4CC4)c3n2)cc1)Nc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL601462
- Molecule type: Small molecule
- Molecular weight: 457.5
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 122.98
- LogP: 3.1
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 7.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in basal mean arterial blood pressure anesthetized SHR rat at 0.2 mg/kg, iv
- Assay organism: Rattus norvegicus
- Assay tissue: Arterial blood
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)N1c2c(OC)cccc2[C@@]23CCN4[C@H]5CC[C@]6(CC[C@]12[C@](O)(C(=O)OC)[C@@H]6O5)[C@H]43
- Properties:
- ChEMBL ID: CHEMBL472220
- Molecule type: Small molecule
- Molecular weight: 456.5
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 97.77
- LogP: 1.55
- Rotatable bonds: 2
- Ring count: 9
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.67

## 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: COC(=O)N1c2c(OC)cccc2[C@@]23CCN4[C@@H]5C[C@@H](OC)[C@]6(CC[C@]12[C@](O)(C(=O)OC)[C@H]6O5)[C@H]43
- Properties:
- ChEMBL ID: CHEMBL516053
- Preferred name: KOPSIDINE A
- Molecule type: Small molecule
- Molecular weight: 486.52
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 107
- LogP: 1.17
- Rotatable bonds: 3
- Ring count: 9
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of RET
- Target name: Proto-oncogene tyrosine-protein kinase receptor Ret
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL103667
- Preferred name: DORAMAPIMOD
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 527.67
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.65
- LogP: 5.99
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: CN(C)CCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O
- Properties:
- ChEMBL ID: CHEMBL1929238
- Molecule type: Small molecule
- Molecular weight: 554.54
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.99
- LogP: 5.23
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of AChE (unknown origin)
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL709
- Preferred name: ALFUZOSIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 389.46
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.83
- LogP: 1.35
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL623
- Preferred name: NEFAZODONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 470.02
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.53
- LogP: 3.55
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimicrobial activity against Chlamydia trachomatis serovar D UW-3 infected in human HeLa229 cells assessed as reduction in reinfection levels measured 44 to 48 hrs post infection by DAPI staining-based assay
- Assay organism: Chlamydia trachomatis
- Target name: Chlamydia trachomatis
- Target type: ORGANISM
- Target organism: Chlamydia trachomatis

## Reference Molecule A
- Canonical SMILES: Nc1c(Cc2cccc3ccccc23)c(C2CC2)c2n(c1=O)C(n1cc(-c3ccccc3)nn1)CS2
- Properties:
- ChEMBL ID: CHEMBL4087188
- Molecule type: Small molecule
- Molecular weight: 491.62
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.73
- LogP: 5.46
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 35; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: O=c1cc(Cc2cccc3ccccc23)c(C2CC2)c2n1C(n1cc(-c3ccccc3)nn1)CS2
- Properties:
- ChEMBL ID: CHEMBL4074384
- Molecule type: Small molecule
- Molecular weight: 476.61
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.71
- LogP: 5.88
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human alpha9 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
- Assay organism: Homo sapiens
- Assay cell type: Oocyte
- Target name: Neuronal acetylcholine receptor subunit alpha-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[N+]1(C)CCN(c2ccc(NC(C)=O)cc2)CC1.[I-]
- Properties:
- ChEMBL ID: CHEMBL5561644
- Molecular weight: 389.28
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: -1.06
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2270; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: CC[N+]1(CC)CCN(c2ccc(C(N)=O)cc2)CC1.[I-]
- Properties:
- ChEMBL ID: CHEMBL3745917
- Molecule type: Small molecule
- Molecular weight: 389.28
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.33
- LogP: -1.53
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus epidermidis ATCC 12228 at 20 ug/disk after 24 hr by disk diffusion method
- Assay organism: Staphylococcus epidermidis
- Target name: Staphylococcus epidermidis
- Target type: ORGANISM
- Target organism: Staphylococcus epidermidis

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c1
- Properties:
- ChEMBL ID: CHEMBL2234469
- Molecule type: Small molecule
- Molecular weight: 622.8
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 86.74
- LogP: 8.49
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.33

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(C2CC(=O)C3=C(C2)OC2=C(C(=O)CC(c4ccc(OC)c(OC)c4)C2)C3c2cccc(C3C4=C(CC(c5ccc(OC)c(OC)c5)CC4=O)OC4=C3C(=O)CC(c3ccc(OC)c(OC)c3)C4)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2234473
- Molecule type: Unknown
- Molecular weight: 1055.19
- Heavy atoms: 78
- Hydrogen bond acceptors: 14
- TPSA: 160.58
- LogP: 11.59
- Rotatable bonds: 14
- Ring count: 11
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
- Assay organism: Candida albicans
- Target name: Proline--tRNA ligase, cytoplasmic
- Target type: SINGLE PROTEIN
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(-c2ccc(Br)cc2)nc2ccc(S(=O)(=O)O)cc12
- Properties:
- ChEMBL ID: CHEMBL153066
- Molecule type: Small molecule
- Molecular weight: 408.23
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 104.56
- LogP: 3.61
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: Cc1cc(Cl)cc2nc(-c3ccc(Br)cc3)cc(C(=O)O)c12
- Properties:
- ChEMBL ID: CHEMBL151769
- Molecule type: Small molecule
- Molecular weight: 376.64
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.19
- LogP: 5.32
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Release Assay: Each of Compounds (1) to (6) was dissolved in 100% DMSO so as to obtain stock to compound solutions with concentrations of 0.01, 0.03, 0.1, 0.3, 1, 3 or 10 mM) for each of Compounds (1) to (6). 7500 of the neutrophil suspension obtained in -3. Preparation of human neutrophil under the section of -Experimental materials was added with 200 uM of MeO-Suc-Ala-Ala-Pro-Val-p-nitroanilide (454454, Calbiochem Limited, dissolved in 750 ul HBSS and functioned as a substrate for human neutrophils) at a is volume ratio of 1:1 (the final volume was 1.5 ml), stirred at 37 C. for 2 minutes, followed by addition with 1.5 ul of the aforesaid compound solution and reaction at 37 C. for 2 minutes. In a control group, 100% DMSO was used to substitute the compound solution. Moreover, Sivelestat (with concentrations of 0.01, 0.03, 0.1, 0.3, 1, 3 or 10 mM in DMSO) was used to substitute the compound solution as a positive control group.
- Assay organism: Homo sapiens
- Target name: Neutrophil elastase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL76688
- Preferred name: SIVELESTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 434.47
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 138.87
- LogP: 2.25
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3; comment 310025

## Query Molecule B
- Canonical SMILES: CO/N=C(/C)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL3398152
- Molecule type: Small molecule
- Molecular weight: 404.49
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.06
- LogP: 3.81
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-diprenorphine from rat mu-opioid receptor in expressed in rat C6 cell membranes after 1 hr
- Assay organism: Rattus norvegicus
- Assay cell type: C6
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@H]1CN(CCOC(=O)[C@H]2Cc3ccc(O)cc3CN2)CC[C@@]1(C)c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL3264439
- Molecule type: Small molecule
- Molecular weight: 424.54
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 82.03
- LogP: 2.96
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 97.7; units nM; pChEMBL 7.01

## Query Molecule B
- Canonical SMILES: C[C@H]1CN(CCCOC(=O)[C@H]2Cc3ccc(O)cc3CN2)CC[C@@]1(C)c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL3264440
- Molecule type: Small molecule
- Molecular weight: 438.57
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 82.03
- LogP: 3.35
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 7.03