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: Tested for the cytotoxicity in A2780cisR ovarian cell line (cisR denotes resistance to cisplatin)
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2
- Properties:
- ChEMBL ID: CHEMBL282988
- Molecule type: Small molecule
- Molecular weight: 260.29
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.13
- LogP: 2.02
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 155; units nM; pChEMBL 6.81

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)N(C(=O)OCCS(=O)(=O)c1ccccc1)[C@@H](O)[C@@H]1CCCN1C2=O
- Properties:
- ChEMBL ID: CHEMBL30238
- Molecule type: Small molecule
- Molecular weight: 490.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 122.68
- LogP: 2.06
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-459477 from human recombinant mGlu2 receptor expressed in AV12 cells after 90 mins by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: AV12
- Target name: Metabotropic glutamate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1nnc(S[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)[nH]1
- Properties:
- ChEMBL ID: CHEMBL3616859
- Molecule type: Small molecule
- Molecular weight: 326.38
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 142.19
- LogP: 0.52
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.61

## 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 Ki; relation =; value 339; units nM; pChEMBL 6.47

## Query Molecule B
- Canonical SMILES: Cc1nnc(S[C@@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)[nH]1
- Properties:
- ChEMBL ID: CHEMBL3616848
- Molecule type: Small molecule
- Molecular weight: 298.32
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 142.19
- LogP: -0.29
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human mu opioid receptor expressed in HEK293T cells assessed as Galphai2 activation preincubated for 5 mins with coelenterazine followed by compound addition and measured after 10 mins by BRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CC(CCNCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5089655
- Molecule type: Unknown
- Molecular weight: 521.54
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.3
- LogP: 6.39
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10471.29; units nM; pChEMBL 4.98

## Query Molecule B
- Canonical SMILES: CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN2CCCCNCCC(C(=O)N(C)C)(c2ccccc2)c2ccccc2)c1O
- Properties:
- ChEMBL ID: CHEMBL5075990
- Molecule type: Unknown
- Molecular weight: 649.28
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.14
- LogP: 5.65
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A172 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A 172
- Target name: A 172
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: N[C@H]1CCN(C(=O)c2coc3c(O)c4c(c(O)c23)C(=O)c2ccccc2C4=O)C1
- Properties:
- ChEMBL ID: CHEMBL4206850
- Molecule type: Small molecule
- Molecular weight: 392.37
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 134.07
- LogP: 1.79
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: B2 bradykinin receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: COCCNC(=O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL543657
- Molecule type: Small molecule
- Molecular weight: 728.86
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 126.3
- LogP: 5.87
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.79; units nM; pChEMBL 9.1

## Query Molecule B
- Canonical SMILES: Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C\c4ccccc4)c3Cl)cccn2c1Br.Cl
- Properties:
- ChEMBL ID: CHEMBL543898
- Molecule type: Small molecule
- Molecular weight: 638.78
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.94
- LogP: 6.51
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 9.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Helicobacter pylori ATCC 43504 infected in Kunming mouse assessed as reduction in gastric mucosa injury in mouse stomach at 32 mg/kg, po bid treated for 14 days by hematoxylin and eosin staining based assay
- Assay organism: Helicobacter pylori
- Target name: Helicobacter pylori
- Target type: ORGANISM
- Target organism: Helicobacter pylori

## Reference Molecule A
- Canonical SMILES: O=C(CCNc1ccc(Cl)cc1Cl)NO
- Properties:
- ChEMBL ID: CHEMBL4172924
- Molecule type: Small molecule
- Molecular weight: 249.1
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 61.36
- LogP: 2.3
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- 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: CC(=O)NO
- Properties:
- ChEMBL ID: CHEMBL734
- Preferred name: ACETOHYDROXAMIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 75.07
- Heavy atoms: 5
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: -0.49
- Rotatable bonds: 0
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity was evaluated by the inhibition of the pentylenetetrazole (PTZ) induced convulsions after peroral administration; Inactive up to 50 mg/kg
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=c1c2cnc3ccccc3c2[nH]n1-c1ccc(Cl)s1
- Properties:
- ChEMBL ID: CHEMBL3144624
- Molecule type: Small molecule
- Molecular weight: 301.76
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.68
- LogP: 3.58
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## 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 ED50; units mg.kg-1; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(-n2[nH]c3c(cnc4cc(Cl)ccc43)c2=O)s1
- Properties:
- ChEMBL ID: CHEMBL3144625
- Molecule type: Small molecule
- Molecular weight: 315.79
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.68
- LogP: 3.89
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 3B in MT2 cells
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT2
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccccn1)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL211110
- Molecule type: Small molecule
- Molecular weight: 442.45
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.42
- LogP: 3.56
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9.8; units nM; pChEMBL 8.01

## Query Molecule B
- Canonical SMILES: O=C(NCc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
- Properties:
- ChEMBL ID: CHEMBL414850
- Molecule type: Small molecule
- Molecular weight: 430.46
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 112.49
- LogP: 2.33
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 8.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis B virus infected in human HepG2(2.2.15) cells assessed as reduction in hepatitis B e-antigen release
- Assay organism: Hepatitis B virus
- Assay cell type: HepG2 2.2.15
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CCCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL2024642
- Molecule type: Small molecule
- Molecular weight: 584.84
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.9
- LogP: 7.21
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 56770; units nM; pChEMBL 4.25

## Query Molecule B
- Canonical SMILES: CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL2024623
- Molecule type: Small molecule
- Molecular weight: 540.79
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.67
- LogP: 7.76
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration for transcriptional activation of aromatase in Human cell native protein assay
- Assay organism: Homo sapiens
- Assay cell type: Cell line
- Target name: Cell line
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1-c1ccc3c(c1[C@H]([C@H]1C=C(C)CCC1)O2)C(C)=CC(C)(C)N3
- Properties:
- ChEMBL ID: CHEMBL46325
- Molecule type: Small molecule
- Molecular weight: 401.55
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 30.49
- LogP: 7.15
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 640; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: COc1cccc2c1-c1ccc3c(c1[C@H]([C@@H]1C=C(C)CCC1)O2)C(C)=CC(C)(C)N3
- Properties:
- ChEMBL ID: CHEMBL298687
- Molecule type: Small molecule
- Molecular weight: 401.55
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 30.49
- LogP: 7.15
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for 50% inhibition against EMT-6 murine mammary carcinoma cell under normal oxygenated condition
- Assay organism: Mus musculus
- Assay cell type: EMT6
- Target name: EMT6
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1C=C(N2CC2)C(N2CC2)=CC1=O
- Properties:
- ChEMBL ID: CHEMBL51276
- Molecule type: Small molecule
- Molecular weight: 190.2
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.16
- LogP: -0.46
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.34

## 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: CCOC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)OCC)=C(N2CC2)C1=O
- Properties:
- ChEMBL ID: CHEMBL36016
- Preferred name: DIAZIQUONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 364.36
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 116.82
- LogP: -0.32
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against radioligand [3H]paroxetine binding at the serotonin transporter
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1[C@@H]2CC[C@H]1[C@@H](c1ccccc1)[C@H](c1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL3084336
- Molecule type: Small molecule
- Molecular weight: 277.41
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 4.42
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21100; units nM; pChEMBL 4.68
- type IC50; relation =; value 41300; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: CN1[C@@H]2CC[C@H]1C(c1ccccc1)C(c1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL3085511
- Molecule type: Small molecule
- Molecular weight: 277.41
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 4.42
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FITC-Bak-BH3 binding to recombinant MBP-fused MCL1 (172 to 318 residues) (unknown origin) in presence of 1% FBS by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Induced myeloid leukemia cell differentiation protein Mcl-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(OCCCc2c(C(=O)O)[nH]c3c(-c4c(CN5CCCCC5)nn(C)c4C)cccc23)cc(C)c1Cl
- Properties:
- ChEMBL ID: CHEMBL4099902
- Molecule type: Small molecule
- Molecular weight: 549.12
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.38
- LogP: 6.84
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 73; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: Cc1cc(OCCCc2c(C(=O)O)[nH]c3c(-c4c(COCCN(C)C)nn(C)c4C)cccc23)cc(C)c1Cl
- Properties:
- ChEMBL ID: CHEMBL4064457
- Molecule type: Small molecule
- Molecular weight: 553.1
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.61
- LogP: 5.94
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of biofilm formation in Stenotrophomonas maltophilia K279a clinical isolate of rpf-1 subpopulation at 0.05 mM incubated for 24 hrs by crystal violet method
- Assay organism: Stenotrophomonas maltophilia
- Target name: Stenotrophomonas maltophilia
- Target type: ORGANISM
- Target organism: Stenotrophomonas maltophilia

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCc1ccccc1C(=O)NS(=O)(=O)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5397994
- Molecular weight: 405.54
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.24
- LogP: 5.24
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.52

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCc1ccccc1C(=O)NS(=O)(=O)c1ccc(I)cc1
- Properties:
- ChEMBL ID: CHEMBL5422874
- Molecular weight: 513.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.24
- LogP: 5.7
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant Neisseria meningitidis N-terminal His6-tagged alanyl aminopeptidase M1 expressed in Escherichia coli BL21 cells using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
- Assay organism: Neisseria meningitidis
- Assay cell type: BL21
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)CNCC(N)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3805798
- Molecule type: Small molecule
- Molecular weight: 196.19
- Heavy atoms: 12
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 95.58
- LogP: -0.31
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.45

## 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 23300; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: Nc1ccc(CNCC(N)P(=O)(O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL3805288
- Molecule type: Small molecule
- Molecular weight: 245.22
- Heavy atoms: 16
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 121.6
- LogP: -0.18
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.32