jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of wild type BRAF in human A549 cells assessed as decrease in ERK phosphorylation after 75 mins by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Serine/threonine-protein kinase B-raf
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL2144069
- Molecule type: Small molecule
- Molecular weight: 451.53
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.81
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.44

## 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: CC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL2335896
- Molecule type: Small molecule
- Molecular weight: 383.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.8
- LogP: 4.63
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Sarcina lutea CMCC B28001 at 100 ug/disk after 24 hrs
- Assay organism: Micrococcus luteus
- Target name: Micrococcus luteus
- Target type: ORGANISM
- Target organism: Micrococcus luteus

## Reference Molecule A
- Canonical SMILES: O=C1C[C@@H]2S[C@@]34C[C@@H]1[C@@H]([C@H]2O)N3C(=O)[C@@]12C[C@H]3C(=O)C[C@H](S1)[C@H](O)[C@H]3N2C4=O
- Properties:
- ChEMBL ID: CHEMBL403996
- Preferred name: EPICOCCIN D
- Molecule type: Small molecule
- Molecular weight: 422.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 115.22
- LogP: -1.28
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.5

## 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=C1C[C@@H]2SS[C@@]34C[C@@H]1[C@@H]([C@H]2O)N3C(=O)[C@@]12C[C@H]3C(=O)[C@H](S1)[C@H](O)[C@H](O)[C@H]3N2C4=O
- Properties:
- ChEMBL ID: CHEMBL253338
- Preferred name: EPICOCCIN B
- Molecule type: Small molecule
- Molecular weight: 470.55
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 135.45
- LogP: -1.66
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against methicillin-resistant Staphylococcus aureus 3 infected in KM mouse assessed as reduction in abscesses inside the skin at 5 mg/kg administered into skin infection site measured after 24 hrs
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL262777
- Preferred name: VANCOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1449.27
- Heavy atoms: 101
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 25
- TPSA: 530.49
- LogP: 0.11
- Rotatable bonds: 13
- Ring count: 12
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.07

## 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: CCCN(CCC)C(=O)C[N+](C)(C)CCCCOc1ccc(/C=C/C(=O)c2c(OC)cc3c(c2O)C=CC(C)(C)O3)cc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL5418814
- Molecular weight: 673.69
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.3
- LogP: 3.37
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2: Hit confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398]
- Target name: Histone acetyltransferase KAT2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2nc(-c3cccnc3O)[nH]c2cc1C
- Properties:
- ChEMBL ID: CHEMBL1555066
- Molecule type: Small molecule
- Molecular weight: 239.28
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.8
- LogP: 2.95
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.69

## 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 Potency; value 36337.2; units nM; comment active

## Query Molecule B
- Canonical SMILES: CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccccc2)C=C(Br)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1461574
- Molecule type: Small molecule
- Molecular weight: 514.33
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 98.77
- LogP: 4.56
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells assessed as reduction in cell viability measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(NS(=O)(=O)c2ccc(NN=C3C(=O)NNC3=O)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL5542951
- Molecular weight: 364.34
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 154.79
- LogP: -0.29
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8650; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(NN=C3C(=O)NNC3=O)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL5512446
- Molecular weight: 389.4
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 154.54
- LogP: -0.18
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Stabilization of microtubule in human HeLa cells assessed as increase in cellular density of interphase microtubules at 50 uM after 18 hrs by immunofluoroescence analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1[C@H]2[C@H]([C@@H]3[C@H]4OC(=O)[C@@](C)(O)[C@@]5(C)C(=O)C[C@@H](C)[C@@H]([C@@H]45)[C@@]3(C)[C@H]1OC(C)=O)[C@@H](O)C(=O)[C@H]1C[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@]21C
- Properties:
- ChEMBL ID: CHEMBL2408401
- Molecule type: Small molecule
- Molecular weight: 660.71
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 192.33
- LogP: 0.92
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.25

## 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: CC(=O)O[C@H]1C[C@H]2[C@H]([C@@H]3[C@H]4OC(=O)[C@@](C)(O)[C@@]5(C)C(=O)C[C@@H](C)[C@@H]([C@@H]45)[C@]31C)[C@@H](O)C(=O)[C@H]1C[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL2408402
- Molecule type: Small molecule
- Molecular weight: 602.68
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 166.03
- LogP: 1.38
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.27

## 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: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
- Assay organism: Rattus norvegicus
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc(F)c2c1C[C@@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
- Properties:
- ChEMBL ID: CHEMBL485434
- Molecule type: Small molecule
- Molecular weight: 453.53
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.36
- LogP: 4.6
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10.2; units nM; pChEMBL 7.99

## Query Molecule B
- Canonical SMILES: NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(Cl)cc13)C1CCC1)CO2
- Properties:
- ChEMBL ID: CHEMBL483573
- Molecule type: Small molecule
- Molecular weight: 455.96
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.35
- LogP: 4.85
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 7.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Average Binding Constant for PAK1; NA=Not Active at 10 uM
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase PAK 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
- Properties:
- ChEMBL ID: CHEMBL607707
- Preferred name: PELITINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 467.93
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.28
- LogP: 5.1
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Affinity for cloned Y5 receptor using [125I]PYY as radioligand
- Target name: Neuropeptide Y receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL429531
- Molecule type: Protein
- Molecular weight: 4222.7
- Heavy atoms: 300
- Hydrogen bond donors: 57
- Hydrogen bond acceptors: 58
- TPSA: 1790.48
- LogP: -17.44
- Rotatable bonds: 127
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.01

## 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 2.21; units nM; pChEMBL 8.66

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C1=O
- Properties:
- ChEMBL ID: CHEMBL2110365
- Molecule type: Protein
- Molecular weight: 2352.78
- Heavy atoms: 168
- Hydrogen bond donors: 32
- Hydrogen bond acceptors: 30
- TPSA: 982.96
- LogP: -7.62
- Rotatable bonds: 58
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HGC-27 cells assessed as reduction in cell viability after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HGC-27
- Target name: HGC-27
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)C1Cc3ccc4c(c3CN1CC2)OCO4
- Properties:
- ChEMBL ID: CHEMBL5200898
- Molecular weight: 339.39
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 40.16
- LogP: 3.09
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 81000; units nM; pChEMBL 4.09

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL206555
- Preferred name: N-TRANS-FERULOYL TYRAMINE
- Molecule type: Small molecule
- Molecular weight: 313.35
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.79
- LogP: 2.48
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(c1)/C(=N/c1cccc(S(N)(=O)=O)c1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL3633555
- Molecule type: Small molecule
- Molecular weight: 315.35
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 101.62
- LogP: 1.72
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 565; units nM; pChEMBL 6.25

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)c1
- Properties:
- ChEMBL ID: CHEMBL3785846
- Molecule type: Small molecule
- Molecular weight: 346.32
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 144.76
- LogP: 1.32
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
- Assay organism: Bombyx mori
- Target name: Ecdysone receptor
- Target type: SINGLE PROTEIN
- Target organism: Bombyx mori

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCC(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL2286710
- Molecule type: Small molecule
- Molecular weight: 374.57
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 5.72
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1548.82; units nM; pChEMBL 5.81

## Query Molecule B
- Canonical SMILES: O=C(NN(C(=O)c1ccccc1)c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1579486
- Molecule type: Small molecule
- Molecular weight: 316.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 3.68
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells by scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL1090685
- Molecule type: Small molecule
- Molecular weight: 782.75
- Heavy atoms: 53
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 181.11
- LogP: 5.75
- Rotatable bonds: 15
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.06

## 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 Ki; relation =; value 446.68; units nM; pChEMBL 6.35
- type Ki; relation =; value 450; units nM; pChEMBL 6.35

## Query Molecule B
- Canonical SMILES: Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL1090683
- Molecule type: Small molecule
- Molecular weight: 754.7
- Heavy atoms: 51
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 181.11
- LogP: 4.97
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimitotic activity in human A549 cells assessed as induction of microtubule depolymerization at 0.05 to 100 uM after 20 hrs by Hoechst 33342 staining-based fluorescence microscopy
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@](O)(C3(O)CCC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2165483
- Molecule type: Small molecule
- Molecular weight: 484.5
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 112.91
- LogP: 2.48
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.62

## 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: COc1cc([C@@H]2c3cc4c(cc3[C@@](O)(C3(O)CCOCC3)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2165463
- Molecule type: Small molecule
- Molecular weight: 514.53
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 122.14
- LogP: 2.1
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1