jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
- Assay organism: Homo sapiens
- Target name: Hexokinase-4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(S(C)(=O)=O)c1Oc1ccc2ncnc(Nc3ccn(C)n3)c2c1
- Properties:
- ChEMBL ID: CHEMBL573963
- Molecule type: Small molecule
- Molecular weight: 409.47
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99
- LogP: 3.61
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 450; units nM; pChEMBL 6.35

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)c1cccnc1Oc1ccc2ncnc(Nc3ccn(C)n3)c2c1
- Properties:
- ChEMBL ID: CHEMBL577592
- Molecule type: Small molecule
- Molecular weight: 389.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 98.06
- LogP: 3
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against mouse +SA mammary epithelial cells after 4 days by MTT assay
- Assay organism: Mus musculus
- Assay cell type: Epithelial cell
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1/C=C(\C)CC/C=C(\C)CC[C@@H](C(C)C)/C=C/[C@@](C)(O)C1
- Properties:
- ChEMBL ID: CHEMBL444637
- Molecule type: Small molecule
- Molecular weight: 348.53
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 5.35
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.54

## 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: CCNC(=O)O[C@H]1/C=C(\C)CC/C=C(\C)CC[C@@H](C(C)C)/C=C/[C@@](C)(O)C1
- Properties:
- ChEMBL ID: CHEMBL265361
- Molecule type: Small molecule
- Molecular weight: 377.57
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 5.54
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human OVCAR8 cells assessed as cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-8
- Target name: OVCAR-8
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc([Se]C2CC3=C(OC2(C)C)c2ccccc2C(=O)C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3609554
- Molecule type: Small molecule
- Molecular weight: 427.36
- Heavy atoms: 27
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 3.19
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4750; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: CC1(C)OC2=C(CC1[Se]c1ccc(Br)cc1)C(=O)C(=O)c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL3609556
- Molecule type: Small molecule
- Molecular weight: 476.23
- Heavy atoms: 26
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 3.94
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to TPP riboswitch in Escherichia coli
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ncc(Cn2nnc(CCOP(=O)(O)CP(=O)(O)O)c2C)c(N)n1
- Properties:
- ChEMBL ID: CHEMBL3559522
- Molecule type: Small molecule
- Molecular weight: 406.28
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 186.57
- LogP: 0.2
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: Cc1ncc(Cn2cc(CCOP(=O)(O)OP(=O)(O)O)nn2)c(N)n1
- Properties:
- ChEMBL ID: CHEMBL3559521
- Molecule type: Small molecule
- Molecular weight: 394.22
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 195.8
- LogP: -0.22
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]12G5 antibody from human wild type CXCR4 expressed in COS7 cells
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: C-X-C chemokine receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1
- Properties:
- ChEMBL ID: CHEMBL477121
- Molecule type: Small molecule
- Molecular weight: 410.61
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 64.25
- LogP: 1.74
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
- Properties:
- ChEMBL ID: CHEMBL18442
- Preferred name: PLERIXAFOR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 502.8
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 78.66
- LogP: 0.42
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against growth factor-induced HUVEC assessed as growth inhibition after 48 hrs by MTS 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: COc1ccc(/C=C\c2cc(Br)c(OC)c(Br)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL1946543
- Molecule type: Small molecule
- Molecular weight: 414.09
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.69
- LogP: 5.1
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.2; units nM; pChEMBL 9.7

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 8.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against mouse J774A.1 cells assessed as reduction in cell proliferation at 500 uM after 72 hrs by crystal violet staining based assay
- Assay organism: Mus musculus
- Assay cell type: J774.A1
- Target name: J774.A1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)C(O)(CNc1ncnc2ccccc12)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL4291724
- Molecule type: Small molecule
- Molecular weight: 349.18
- Heavy atoms: 22
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 173.1
- LogP: 0.04
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.4

## 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=P(O)(O)C(O)(CCNc1ncc2ccccc2n1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL4279995
- Molecule type: Small molecule
- Molecular weight: 363.2
- Heavy atoms: 23
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 173.1
- LogP: 0.43
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 2 hrs
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(Cc2ccc(F)cc2)cc(-c2ccccc2)cc1C(=O)N[C@H]1CC[C@H](C)CC1
- Properties:
- ChEMBL ID: CHEMBL3797270
- Molecule type: Small molecule
- Molecular weight: 431.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 6.4
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3086; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: COc1c(Cc2ccc(F)cc2)cc(-c2ccc(F)cc2)cc1C(=O)N[C@H]1CC[C@@H](C)CC1
- Properties:
- ChEMBL ID: CHEMBL3797787
- Molecule type: Small molecule
- Molecular weight: 449.54
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 6.54
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 5.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human PPARalpha at 10 uM after 22 to 24 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(Oc1cccc(NCc2ccc(OCc3cc(F)cc(F)c3)cc2)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4242470
- Molecule type: Small molecule
- Molecular weight: 427.45
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.79
- LogP: 5.4
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.48

## 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(C)(Oc1cccc(NCc2ccc(OCc3ccc(Cl)cc3)cc2)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4238459
- Molecule type: Small molecule
- Molecular weight: 425.91
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.79
- LogP: 5.77
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Negative log of inhibitory concentration determined against c-Jun N-terminal kinase (Activity reported against the isolated JNK-1 enzyme)
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c(CNc2n[nH]c3ccnc(Oc4ccccc4)c23)c1
- Properties:
- ChEMBL ID: CHEMBL407960
- Molecule type: Small molecule
- Molecular weight: 376.42
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 81.29
- LogP: 4.38
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15.85; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1ccc(CNc2[nH]nc3cccc(Oc4ccccc4)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL363775
- Molecule type: Small molecule
- Molecular weight: 372.43
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 79.04
- LogP: 4.93
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Metal chelating activity assessed as compound-Al3+ complex formation by measuring maximum absorption wavelength shift from 316 to 434 nm at 37.5 uM incubated for 30 mins in presence of AlCl3 by UV-Vis spectrometry
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCN(C)C(=O)Oc1ccccc1C(=O)/C=C/c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5435172
- Molecular weight: 327.36
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.61
- LogP: 4.17
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.61

## 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(/C=C/c1ccc(F)cc1)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL1963387
- Molecule type: Small molecule
- Molecular weight: 242.25
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 3.43
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of 6-His tagged Staphylococcus aureus recombinant sortase delta N24 expressed in Escherichia coli BL21 (DE3) at 5 mM
- Assay organism: Staphylococcus aureus
- Target name: Sortase A
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@]1(C)C[C@H](C#N)[C@H](c2ccccc2Cl)N1
- Properties:
- ChEMBL ID: CHEMBL475622
- Molecule type: Small molecule
- Molecular weight: 278.74
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.12
- LogP: 2.45
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.84

## 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: COC(=O)[C@]1(C)C[C@H](C#N)[C@H](c2ccc(Cl)cc2)N1
- Properties:
- ChEMBL ID: CHEMBL515765
- Molecule type: Small molecule
- Molecular weight: 278.74
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.12
- LogP: 2.45
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity against human adenosine A2A receptor assessed as effect on agonist-induced calcium mobilization by FLIPR assay
- Assay organism: Homo sapiens
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(C(=O)NCc2cccc(F)c2)cc(-c2ccco2)n1
- Properties:
- ChEMBL ID: CHEMBL550636
- Molecule type: Small molecule
- Molecular weight: 312.3
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 94.04
- LogP: 2.39
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.77

## 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: Nc1nc(C(=O)NCc2ccccc2Cl)cc(-c2ccco2)n1
- Properties:
- ChEMBL ID: CHEMBL560904
- Molecule type: Small molecule
- Molecular weight: 328.76
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 94.04
- LogP: 2.9
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory constant against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata
- Assay organism: Crithidia fasciculata
- Target name: Glutathionylspermidine synthase
- Target type: SINGLE PROTEIN
- Target organism: Crithidia fasciculata

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL88638
- Molecule type: Small molecule
- Molecular weight: 346.38
- Heavy atoms: 24
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 184.84
- LogP: -1.76
- Rotatable bonds: 11
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7200; units nM; pChEMBL 5.14
- type Ki; relation =; value 21000; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CO)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL314542
- Molecule type: Small molecule
- Molecular weight: 347.37
- Heavy atoms: 24
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 179.05
- LogP: -1.73
- Rotatable bonds: 11
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Bacillus cereus collagenase infected in NHDF cells assessed as suppression of gelatin lysis at 200 uM incubated for 1 to 6 hrs by coomassie brilliant blue staining based zymography analysis
- Assay organism: Bacillus cereus
- Assay cell type: NHDF
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+]
- Properties:
- ChEMBL ID: CHEMBL675
- Preferred name: ALENDRONATE SODIUM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 271.08
- Heavy atoms: 15
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 164.14
- LogP: -4.9
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.25

## 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=P(O)(O)c1nc2cc(Cl)c(Cl)cc2nc1P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL5177477
- Molecular weight: 359
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 140.84
- LogP: 0.54
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1