jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Antagonist activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonistic activity, H3-receptor dependent activation of G-proteins with GTP gamma-[35S] autoradiography of rat striatal tissue sections. at 10e-8 M conc.; no response above basal
- Assay tissue: Striatum
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Ic1ccc(COCCCc2c[nH]cn2)cc1.NCCc1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL18712
- Molecule type: Small molecule
- Molecular weight: 453.33
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.61
- LogP: 3.07
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.36

## 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 Antagonist activity; comment Not Active

## Query Molecule B
- Canonical SMILES: N=C(NCc1ccc(Cl)cc1)SCCCc1c[nH]cn1.NCCc1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL19354
- Molecule type: Small molecule
- Molecular weight: 419.99
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 119.26
- LogP: 3.36
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Corrector activity at CFTR F508del mutant (unknown origin) transfected in human HEK293 membrane cells assessed as increase in CFTR level at 3 uM incubated for 24 hrs by using pHTomato probe based fluorescence inverted microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Cystic fibrosis transmembrane conductance regulator
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)c1cccc(N(CCO)c2nc(-c3sc(NC(=O)C(C)(C)C)nc3C)cs2)c1
- Properties:
- ChEMBL ID: CHEMBL4574818
- Molecule type: Unknown
- Molecular weight: 458.61
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 95.42
- LogP: 4.89
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.49

## 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: Cc1nc(NC(=O)C(C)(C)C)sc1-c1csc(N(CCO)C2CCCCC2)n1
- Properties:
- ChEMBL ID: CHEMBL4544312
- Molecule type: Unknown
- Molecular weight: 422.62
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 78.35
- LogP: 4.69
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Zika virus French Polynesia infected in human A549 cells assessed as reduction in viral RNA at 5 uM measured after 24 to 72 hrs post infection by RT-qPCR analysis
- Assay organism: Zika virus
- Target name: Zika virus
- Target type: ORGANISM
- Target organism: Zika virus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nc3cc(O)c(O)cc3s2)cc1
- Properties:
- ChEMBL ID: CHEMBL4460508
- Molecule type: Unknown
- Molecular weight: 433.51
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 119.83
- LogP: 2.81
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.54

## 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(Nc1nc2cc(O)c(O)cc2s1)c1ccccc1Oc1ccc2cc(O)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL4440832
- Molecule type: Unknown
- Molecular weight: 444.47
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 111.91
- LogP: 5.61
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant EPAC1 (unknown origin) assessed as inhibition of cAMP-mediated RAP1-GDP exchange activity at 25 uM by spectrofluorometric analysis
- Assay organism: Homo sapiens
- Target name: Rap guanine nucleotide exchange factor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c(Nc2cc(Cl)ccc2Cl)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL2313637
- Molecule type: Small molecule
- Molecular weight: 280.2
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 5.66
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.75

## 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: Cc1ccc(S(=O)(=O)c2c(C)cc(C)cc2C)cc1
- Properties:
- ChEMBL ID: CHEMBL2313653
- Molecule type: Small molecule
- Molecular weight: 274.38
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 3.75
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cell membrane assessed as stimulation of [35S]-GTPgammaS binding measured after 1 hr in presence of GDP by liquid scintillation spectrometry
- Assay organism: Homo sapiens
- Target name: Free fatty acid receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(C(=O)Nc2ccccc2C)C(c2ccco2)C2=C(CCCC2=O)N1
- Properties:
- ChEMBL ID: CHEMBL4448591
- Molecule type: Unknown
- Molecular weight: 362.43
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.34
- LogP: 4.19
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2238.72; units nM; pChEMBL 5.65

## Query Molecule B
- Canonical SMILES: CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(Br)cc2)C2=C(CCCC2=O)N1
- Properties:
- ChEMBL ID: CHEMBL4517214
- Molecule type: Unknown
- Molecular weight: 451.36
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.2
- LogP: 5.36
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by radioligand competition binding assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCNc1ccc(-c2ccc(F)cc2)cc1C(=O)NC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL5419335
- Molecular weight: 434.6
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 41.13
- LogP: 6.79
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 89.5; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: CCCCCNc1ccc(Br)cc1C(=O)NC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL5430360
- Molecular weight: 419.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 41.13
- LogP: 5.75
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse BV2 cells assessed as cell viability up to 5 uM incubated for 24 hrs by CCK-8 assay
- Assay organism: Mus musculus
- Assay cell type: BV-2
- Target name: BV-2
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CSCCOC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4533084
- Molecule type: Unknown
- Molecular weight: 1241.82
- Heavy atoms: 86
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 15
- TPSA: 362.51
- LogP: 7.73
- Rotatable bonds: 62
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCOC(=O)NCCSC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4592672
- Molecule type: Unknown
- Molecular weight: 1142.69
- Heavy atoms: 79
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 13
- TPSA: 319.42
- LogP: 8.3
- Rotatable bonds: 57
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.03

## 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 Bel7402 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Bel-7402
- Target name: Bel-7402
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc3[n+](cc2c1OCCN1CCCCC1)CCc1cc2c(cc1-3)OCO2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL2435125
- Molecule type: Small molecule
- Molecular weight: 468.98
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 44.04
- LogP: 0.96
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27530; units nM; pChEMBL 4.56

## Query Molecule B
- Canonical SMILES: COc1ccc2cc3[n+](cc2c1OCCN1CCOCC1)CCc1cc2c(cc1-3)OCO2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL2435126
- Molecule type: Small molecule
- Molecular weight: 470.95
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 53.27
- LogP: -0.2
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in rat liver microsomes assessed as parent compound remaining after 30 mins
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCCC(NC)C(=O)NCCc1ccc(-c2ccc(Cl)c(Cl)c2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL5094694
- Molecule type: Unknown
- Molecular weight: 415.79
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 41.13
- LogP: 5.13
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.63

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Unstable

## Query Molecule B
- Canonical SMILES: CCCCC(NC)C(=O)NCCc1ccc(-c2ccc(Cl)c(Cl)c2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL5075861
- Molecule type: Unknown
- Molecular weight: 429.82
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 41.13
- LogP: 5.52
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 5-OR-RU induced activation of mouse TG40 cells transfected with MAIT-alpha/betaTCR co-cultured with human HeLa cells overexpressing human MR1 assessed as upregulation of CD69 surface expression on HEK293 cells incubated for 24 hrs by flow cytometry
- Assay organism: Mus musculus
- Assay cell type: TG40 cell
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1nc(O)c2nc(C=O)cnc2n1
- Properties:
- ChEMBL ID: CHEMBL1742248
- Molecule type: Small molecule
- Molecular weight: 233.19
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 117.96
- LogP: -0.1
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL242529
- Preferred name: CONIFERYL ALDEHYDE
- Molecule type: Small molecule
- Molecular weight: 178.19
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 1.61
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H187 assessed as reduction in cell viability incubated for 48 hrs by CellTiter-Glo cell vaibility assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H187
- Target name: NCI-H187
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL3342332
- Preferred name: A-1155463
- Molecule type: Small molecule
- Molecular weight: 669.8
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 107.89
- LogP: 6.33
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL3137309
- Preferred name: VENETOCLAX
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 868.46
- Heavy atoms: 61
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 172.03
- LogP: 8.66
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human cathepsin S expressed in Escherichia coli
- Assay organism: Homo sapiens
- Target name: Cathepsin S
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CC(NC(=O)c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(=O)N(C)N(C)C#N
- Properties:
- ChEMBL ID: CHEMBL4541720
- Molecule type: Unknown
- Molecular weight: 456.57
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 110.58
- LogP: 2.69
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 332; units nM; pChEMBL 6.48

## Query Molecule B
- Canonical SMILES: CC(C)CC(NC(=O)c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1)C(=O)N(C)N(C)C#N
- Properties:
- ChEMBL ID: CHEMBL4454648
- Molecule type: Unknown
- Molecular weight: 456.57
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 110.58
- LogP: 2.69
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against ESBL-positive Klebsiella pneumoniae J 14368/08 at 500 micromol/L after 24 to 48 hrs by broth microdilution method
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(OCC)Oc1ccc(Cl)cc1C(=O)Nc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL3104313
- Molecule type: Small molecule
- Molecular weight: 451.77
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.86
- LogP: 6.17
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.49

## 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: CCOP(=O)(OCC)Oc1cc(Cl)ccc1C(=O)Nc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3104294
- Molecule type: Small molecule
- Molecular weight: 451.77
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.86
- LogP: 6.17
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mTOR
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase mTOR
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cn2cc(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1
- Properties:
- ChEMBL ID: CHEMBL2058163
- Molecule type: Small molecule
- Molecular weight: 340.35
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 137.55
- LogP: -0.3
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 237; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: COCCNC(=O)c1cn2cc(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1
- Properties:
- ChEMBL ID: CHEMBL2058166
- Molecule type: Small molecule
- Molecular weight: 398.43
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 132.79
- LogP: -0.02
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- 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 = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: CC(=O)OC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2[C@H](C)[C@H]1C[C@H](C)[C@H](C)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL1782223
- Preferred name: PARAMINABEOLIDE B
- Molecule type: Small molecule
- Molecular weight: 482.66
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.67
- LogP: 5.68
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.71