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: Antiproliferative activity against human HT-29 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4168962
- Molecule type: Small molecule
- Molecular weight: 796.9
- Heavy atoms: 56
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 226.2
- LogP: 1.05
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4170083
- Molecule type: Small molecule
- Molecular weight: 712.83
- Heavy atoms: 50
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 14
- TPSA: 214.06
- LogP: -0.09
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Excitatory amino acid transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1N=C(O)C[C@H]1[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3121406
- Molecule type: Small molecule
- Molecular weight: 187.2
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 99.15
- LogP: -0.64
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.55

## 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: N[C@H](C(=O)O)[C@@H]1CC(O)=NN1Cc1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL3121409
- Molecule type: Small molecule
- Molecular weight: 299.33
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 99.15
- LogP: 1.7
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HDAC4 expressed in 293T cells
- Assay organism: Homo sapiens
- Assay cell type: 293T
- Target name: Histone deacetylase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL402363
- Preferred name: AZUMAMIDE E
- Molecule type: Small molecule
- Molecular weight: 514.62
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 153.7
- LogP: 1.31
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.33

## 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 IC50; relation =; value 2280; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL257972
- Preferred name: AZUMAMIDE C
- Molecule type: Small molecule
- Molecular weight: 530.62
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 173.93
- LogP: 1.01
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of HMGCR degradation in HEK293 cells incubated for 4 hrs by luciferase based assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 3-hydroxy-3-methylglutaryl-coenzyme A reductase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(OCC)C(Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1)P(=O)(OCC)OCC
- Properties:
- ChEMBL ID: CHEMBL5271654
- Molecular weight: 491.55
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 83.95
- LogP: 7.08
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.29

## 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 EC50; relation =; value 337; units nM; pChEMBL 6.47

## Query Molecule B
- Canonical SMILES: CC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)C)nc(C(C)(C)CF)c1)P(=O)(OC(C)C)OC(C)C
- Properties:
- ChEMBL ID: CHEMBL5267256
- Molecular weight: 565.64
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 83.95
- LogP: 8.58
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: Palmitoleoyl-protein carboxylesterase NOTUM
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1OCC(=O)Nc1ccc2cn(C)nc2c1
- Properties:
- ChEMBL ID: CHEMBL4443347
- Molecule type: Unknown
- Molecular weight: 295.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.15
- LogP: 2.9
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 280; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: Cc1ccccc1OCC(=O)Nc1ccc2nn(C)cc2c1
- Properties:
- ChEMBL ID: CHEMBL4467530
- Molecule type: Unknown
- Molecular weight: 295.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.15
- LogP: 2.9
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 6.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in GAA activity in human wild type skin fibroblasts incubated for 5 days by fluorescence assay relative to vehicle-treated control
- Assay organism: Homo sapiens
- Target name: Lysosomal alpha-glucosidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)C4)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL2181103
- Molecule type: Small molecule
- Molecular weight: 433.92
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 86.79
- LogP: 2.55
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.75

## 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)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1603014
- Molecule type: Small molecule
- Molecular weight: 399.47
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 86.79
- LogP: 1.89
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PA1 cells after 48 hrs by resazurin reduction test
- Assay organism: Homo sapiens
- Assay cell type: PA-1
- Target name: PA-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncc(I)c(-c2c[nH]c3cc([N+](=O)[O-])ccc23)n1
- Properties:
- ChEMBL ID: CHEMBL1802404
- Molecule type: Small molecule
- Molecular weight: 381.13
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 110.73
- LogP: 2.72
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.4

## 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: COc1cccc(-c2cnc(N)nc2-c2c[nH]c3c(Br)cccc23)c1
- Properties:
- ChEMBL ID: CHEMBL1802399
- Molecule type: Small molecule
- Molecular weight: 395.26
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.82
- LogP: 4.65
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]PD128907 from dopamine D3 receptor in Sprague-Dawley rat ventral striatum
- Assay organism: Rattus norvegicus
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)CCN(CC[C@H]1CC[C@H](NC(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
- Properties:
- ChEMBL ID: CHEMBL494309
- Molecule type: Small molecule
- Molecular weight: 518.77
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.25
- LogP: 6.46
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.2; units nM; pChEMBL 8.66

## Query Molecule B
- Canonical SMILES: CCCN(CC[C@H]1CC[C@H](NC(=O)c2cc3ccccc3o2)CC1)[C@H]1CCc2nc(N)sc2C1
- Properties:
- ChEMBL ID: CHEMBL494511
- Molecule type: Small molecule
- Molecular weight: 480.68
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.39
- LogP: 5.42
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 9.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus megaterium ATCC 9885 using 100 uL of test compound after 24 hrs by agar well diffusion method
- Assay organism: Priestia megaterium
- Target name: Priestia megaterium
- Target type: ORGANISM
- Target organism: Priestia megaterium

## Reference Molecule A
- Canonical SMILES: O=C(Cn1cc(COC(Cc2cn(CC(=O)c3ccc(S(=O)(=O)c4ccccc4)cc3)nn2)c2ccc(S(=O)(=O)c3ccccc3)cc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3322904
- Molecule type: Small molecule
- Molecular weight: 927.06
- Heavy atoms: 65
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 13
- TPSA: 207.21
- LogP: 6.63
- Rotatable bonds: 18
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.08

## 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: O=C(Cn1cc(CC(O)c2ccc(S(=O)(=O)c3ccccc3)cc2)nn1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3322861
- Molecule type: Small molecule
- Molecular weight: 447.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.15
- LogP: 3.27
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-LY459477 from mGlu2/3 receptor in Sprague-Dawley rat forebrain primary cortical membranes after 90 mins by liquid scintillation counting
- Assay organism: Rattus norvegicus
- Target name: Group II metabotropic glutamate receptor (mGlu2/mGlu3)
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)c1
- Properties:
- ChEMBL ID: CHEMBL4081453
- Molecule type: Small molecule
- Molecular weight: 334.33
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 138.95
- LogP: -0.07
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 106; units nM; pChEMBL 6.97

## Query Molecule B
- Canonical SMILES: N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL8759
- Preferred name: EGLUMETAD
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 185.18
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: -0.49
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human VEGFR2-mediated proliferation of HUVEC
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nn(C)c2cc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccc12.Cl
- Properties:
- ChEMBL ID: CHEMBL1794073
- Preferred name: GW770220A
- Molecule type: Small molecule
- Molecular weight: 459.96
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.03
- LogP: 3.25
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 36; units nM; pChEMBL 7.44

## Query Molecule B
- Canonical SMILES: Cc1nc2cc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccc2n1C
- Properties:
- ChEMBL ID: CHEMBL477563
- Molecule type: Small molecule
- Molecular weight: 423.5
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.03
- LogP: 2.83
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Bactericidal activity against Pseudomonas aeruginosa ATCC 27853 assessed as decrease in log10CFU/ml at 12.5 to 50 ug/ml incubated for 6 hrs followed by plating measured after 24 hrs relative to control
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N(CC(N)=O)C[C@H](CCCCN)NC(=O)CN1C[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CCc2ccccc2)C[C@H](CCCCN)NC(=O)CN(C(=O)CCCN)C[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CCc2ccccc2)C[C@H](CCCCN)NC(=O)CCC1=O
- Properties:
- ChEMBL ID: CHEMBL3425676
- Molecule type: Small molecule
- Molecular weight: 1581.16
- Heavy atoms: 114
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 15
- TPSA: 394.22
- LogP: 7.19
- Rotatable bonds: 46
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.02

## 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)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL8
- Preferred name: CIPROFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 331.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC1OCc2c(/C=C/C(C)=O)cnc(C)c2O1
- Properties:
- ChEMBL ID: CHEMBL4292030
- Molecule type: Small molecule
- Molecular weight: 247.29
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.42
- LogP: 2.64
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4100; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: CC(=O)/C=C/c1cnc(C)c2c1COC1(CCCCC1)O2
- Properties:
- ChEMBL ID: CHEMBL4295033
- Molecule type: Small molecule
- Molecular weight: 287.36
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.42
- LogP: 3.56
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.55
## 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 COS7 cells after 60 mins IP1 assay
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1ccc[nH]1
- Properties:
- ChEMBL ID: CHEMBL3394000
- Molecule type: Small molecule
- Molecular weight: 323.4
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.95
- LogP: 2.71
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6800; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: O=C(Nc1nc2ccccc2n1CCN1CC[C@H](O)C1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3394006
- Molecule type: Small molecule
- Molecular weight: 384.87
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.39
- LogP: 3.01
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Pseudomonas aeruginosa ATCC 10145 assessed as inhibition of bacterial growth at 100 microg/ml
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: CC1(C)C[C@@H]2C3C4O[C@@]21CC[C@@](C)(O)C4[C@@H](OC(=O)CCC(=O)O)[C@@H]3O
- Properties:
- ChEMBL ID: CHEMBL5401880
- Molecular weight: 368.43
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.29
- LogP: 1.1
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.64

## 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: CC1(C)C[C@@H]2/C(CO)=C\C=C/[C@@](C)(O)CC[C@]21O
- Properties:
- ChEMBL ID: CHEMBL5437407
- Molecular weight: 252.35
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 1.78
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0