jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Protein kinase C eta type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)C1=C(O)C=C2Oc3c4c(cc(O)c3[C@]2(C)C1=O)OC(C)(C)NC4=O
- Properties:
- ChEMBL ID: CHEMBL474846
- Molecule type: Small molecule
- Molecular weight: 371.35
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 122.16
- LogP: 1.77
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.32
- 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: C#CCNC(=O)Cc1cc(=O)oc2cc(N(C)C)ccc12
- Properties:
- ChEMBL ID: CHEMBL1800959
- Molecule type: Small molecule
- Molecular weight: 284.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.55
- LogP: 1.15
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as substrate preincubated for 5 mins followed by substrate addition measured for 5 mins by DCIP oxidation based CoQ10 enzyme coupled assay
- Assay organism: Homo sapiens
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1nc(O)c(C(=O)Nc2c(F)cc(-c3ccccc3)cc2F)n1
- Properties:
- ChEMBL ID: CHEMBL4061824
- Molecule type: Small molecule
- Molecular weight: 330.29
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.04
- LogP: 2.72
- Rotatable bonds: 3
- 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: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 853; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: Cc1c(C(=O)Nc2c(F)c(F)c(-c3ccccc3)c(F)c2F)c(O)nn1C
- Properties:
- ChEMBL ID: CHEMBL4088968
- Molecule type: Small molecule
- Molecular weight: 379.31
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.15
- LogP: 3.91
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of biotinylated-TM PAA from human SP-D at 1 mM after 3 hrs by colorimetry
- Assay organism: Homo sapiens
- Target name: Pulmonary surfactant-associated protein D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1852052
- Molecule type: Small molecule
- Molecular weight: 410.81
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 136.68
- LogP: 0.88
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc2c(ccn2-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)c1
- Properties:
- ChEMBL ID: CHEMBL2079375
- Molecule type: Small molecule
- Molecular weight: 449.84
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 141.61
- LogP: 1.16
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Modulation of full length human Nurr1 expressed in HEK293T cells co-transfected with luciferase reporter plasmid harboring NurRE response element assessed as decrease in luciferase activity at 1.95 to 125 uM incubated for 18 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Nuclear receptor subfamily 4 group A member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
- Properties:
- ChEMBL ID: CHEMBL682
- Preferred name: AMODIAQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 355.87
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 48.39
- LogP: 5.18
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.6

## 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: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL76
- Preferred name: CHLOROQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.88
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human recombinant CB2 receptor expressed in CHO cells after 1 hr by [35S]GTPgammaS binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL559612
- Preferred name: CP-55940
- Molecule type: Small molecule
- Molecular weight: 376.58
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.66
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4.13; units nM; pChEMBL 8.38

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)NCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21
- Properties:
- ChEMBL ID: CHEMBL2441464
- Molecule type: Small molecule
- Molecular weight: 413.54
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 71.41
- LogP: 3.36
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 8.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli N-terminal His-tagged FabH expressed in Escherichia coli BL21(DE3) using holo-acyl carrier protein as substrate preincubated for 1 min followed by acetyl-CoA addition measured after 25 mins by liquid scintillation counting analysis
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Cc1ccc(F)cc1)Nc1nc(-c2ccccc2)cs1
- Properties:
- ChEMBL ID: CHEMBL2403495
- Molecule type: Small molecule
- Molecular weight: 312.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.99
- LogP: 4.13
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38400; units nM; pChEMBL 4.42
- type IC50; relation =; value 38018.94; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: O=C(Cc1cccc(Br)c1)Nc1nc(-c2ccc(Br)cc2)cs1
- Properties:
- ChEMBL ID: CHEMBL2403433
- Molecule type: Small molecule
- Molecular weight: 452.17
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.99
- LogP: 5.52
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for antiviral activity against HCMV in DNA hybridization assay
- Assay organism: Human betaherpesvirus 5
- Target name: Human betaherpesvirus 5
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 5

## Reference Molecule A
- Canonical SMILES: CC(C)Nc1nc2c(Cl)c(Cl)c(Cl)cc2n1C1OC[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL610659
- Molecule type: Small molecule
- Molecular weight: 380.66
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 79.54
- LogP: 3.07
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: O[C@@H]1C(n2c(NC3CC3)nc3cc(Cl)c(Cl)cc32)OC[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL609782
- Molecule type: Small molecule
- Molecular weight: 344.2
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 79.54
- LogP: 2.17
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biological Assay: Assays for the compounds reported below were conducted in 1536-well plates and 2 mL reactions are prepared from addition of HIS-TGF-βR1 T204D or HIS-TGF-βR2 WT, anti-HIS detection antibody, a labeled small molecule probe (Kd=<100 nM; koff=<0 s−1) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.01% Brij35, 4 mM DTT, and 0.05 mg/ml BSA). The reaction is incubated for 1 hour at room temperature and the HTRF signal was measured on an Envision plate reader (Ex: 340 nm; Em: 520 nm/495 nm). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay are 1 nM HIS-TGF-βR1 T204D or HIS-TGF-βR2 WT, 0.2 nM anti-HIS detection antibody, labeled small molecule prode (at Kd) and 0.5% DMSO. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations.
- Target name: TGF-beta receptor type-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccc(-c2ncn(CC(F)F)c2-c2ccc3nccn3c2)cc1F
- Properties:
- ChEMBL ID: CHEMBL5960602
- Molecular weight: 360.31
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 35.12
- LogP: 4.41
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41.4; units nM; pChEMBL 7.38; comment 538936

## Query Molecule B
- Canonical SMILES: NC(=O)c1cnc2ccc(-c3c(-c4ccc(F)c(Cl)c4)ncn3C3CC(F)(F)C3)nn12
- Properties:
- ChEMBL ID: CHEMBL5792086
- Molecular weight: 446.82
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 91.1
- LogP: 4.12
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 8.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL-60 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccccc1)O[C@@H](c1ccccc1)[C@@H]1O[C@H]2CC(=O)O[C@H]2[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL465361
- Preferred name: CRASSALACTONE C (ENANTIOMERIC MIX)
- Molecule type: Small molecule
- Molecular weight: 380.4
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.06
- LogP: 2.43
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1870; units nM; pChEMBL 5.73

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-necroptotic activity in mouse MEF cells assessed as inhibition of TNFalpha/Z-VAD-fmk (TZ)-induced necroptosis by measuring increase in cell viability by celltiter-glo luminescent cell viability assay
- Assay organism: Mus musculus
- Assay cell type: MEF
- Target name: MEF
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=S1(=O)CC2(OCCO2)c2cc3nccc(Nc4ccc5scnc5c4)c3cc21
- Properties:
- ChEMBL ID: CHEMBL4861646
- Molecule type: Unknown
- Molecular weight: 425.49
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 90.41
- LogP: 3.58
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 540; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4779280
- Molecule type: Unknown
- Molecular weight: 383.5
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.95
- LogP: 4.77
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Histone-lysine N-methyltransferase KMT5C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cc(-c3ccccc3)[nH]n2)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3397332
- Molecule type: Small molecule
- Molecular weight: 539.62
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 203.11
- LogP: 0.18
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.15

## 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: CCN(C(=O)CO)[C@H]1CN(/C(=N\C#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3818617
- Molecule type: Small molecule
- Molecular weight: 525.34
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 113.55
- LogP: 3.77
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Reactivation of methylphosphonothioate VX-inhibited recombinant human AChE measured up to 10 mins by Ellman's method
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CCCNc1c2c(nc3ccccc13)CCCC2)Cc1ccnc(/C(N)=N/O)c1O
- Properties:
- ChEMBL ID: CHEMBL3234586
- Molecule type: Small molecule
- Molecular weight: 434.54
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 119.89
- LogP: 3.24
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL451635
- Preferred name: OBIDOXIME
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 288.31
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 82.17
- LogP: 0.51
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 2
- Fraction Csp3: 0.14
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL-60 cells after 5 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL338474
- Preferred name: HELENALIN
- Molecule type: Small molecule
- Molecular weight: 262.31
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 1.25
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 320; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: C=C(C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OCC2=C3C(=O)C=C(C)[C@@]34C[C@@H](CC2)C(=C)C(=O)O4)O[C@H]1CO)[C@@H]1CCC(CO)=C2C(=O)C=C(C)[C@@]2(O)C1
- Properties:
- ChEMBL ID: CHEMBL503318
- Molecule type: Small molecule
- Molecular weight: 682.72
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 206.35
- LogP: 0.74
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo antitumor activity against mouse P388 cells relative to control
- Assay organism: Mus musculus
- Assay cell type: P388
- Target name: P388
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2CCC3N2CCCC2)C1=O
- Properties:
- ChEMBL ID: CHEMBL3249742
- Molecule type: Small molecule
- Molecular weight: 373.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.86
- LogP: 1.92
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.86

## 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: COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2CCC3[N+]2(C)CCCC2)C1=O.[I-]
- Properties:
- ChEMBL ID: CHEMBL3249743
- Molecule type: Small molecule
- Molecular weight: 515.35
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 100.62
- LogP: -0.93
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0