jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against Plasmodium cynomolgi infected in rhesus monkey assessed as curative activity without disease relapses until 90 days at 0.25 mg/kg administered qd for 7 days via stomach tube
- Assay organism: Plasmodium cynomolgi
- Target name: Plasmodium cynomolgi
- Target type: ORGANISM
- Target organism: Plasmodium cynomolgi

## Reference Molecule A
- Canonical SMILES: C=Cc1ccnc2c(NC(C)CCCN)cc(OC)cc12
- Properties:
- ChEMBL ID: CHEMBL2089368
- Molecule type: Small molecule
- Molecular weight: 285.39
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 60.17
- LogP: 3.43
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.82

## 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: COc1cc(NC(C)CCCN)c2nccc(CCSc3ccc(F)cc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3228452
- Molecule type: Small molecule
- Molecular weight: 413.56
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 60.17
- LogP: 5.26
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MDA-MB-231 cells assessed as caspase 3 cleavage at 3 nM after 24 hrs by Western blot analysis
- 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: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCc2ccc(CCCCC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
- Properties:
- ChEMBL ID: CHEMBL2158605
- Molecule type: Small molecule
- Molecular weight: 1197.54
- Heavy atoms: 88
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 221.7
- LogP: 6.29
- Rotatable bonds: 24
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.04

## 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: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
- Properties:
- ChEMBL ID: CHEMBL2158603
- Molecule type: Small molecule
- Molecular weight: 1121.44
- Heavy atoms: 82
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 221.7
- LogP: 5.29
- Rotatable bonds: 23
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: N-formyl peptide receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3920403
- Molecule type: Small molecule
- Molecular weight: 446.39
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 146.11
- LogP: 2.73
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 420; units nM; pChEMBL 6.38; comment 593333

## Query Molecule B
- Canonical SMILES: Cc1cccc(C(=O)NC23CCCC(NC(=O)c4cccc(Cl)c4)(CC2)C3)n1
- Properties:
- ChEMBL ID: CHEMBL3671833
- Molecule type: Small molecule
- Molecular weight: 397.91
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.09
- LogP: 4.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Transactivation of PPARalpha expressed in HEK293A cells co-expressing GAL4 at 1 to 150 uM after 16 to 18 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293-A
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL2153837
- Molecule type: Small molecule
- Molecular weight: 392.96
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.13
- LogP: 3.68
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.73

## 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(C)C(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL2153836
- Molecule type: Small molecule
- Molecular weight: 378.93
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.13
- LogP: 3.14
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HEK293 cells assessed as reduction in cell viability at 40 uM after 72 hrs by resazurin dye based assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(Br)c(C=O)c2cc(Br)ccc21
- Properties:
- ChEMBL ID: CHEMBL4765175
- Molecule type: Unknown
- Molecular weight: 316.98
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 22
- LogP: 3.52
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.74

## 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: CNCCc1cc(OC)c(Br)cc1Br.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4781359
- Molecule type: Unknown
- Molecular weight: 437.05
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 3.62
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FTO (unknown origin) (31 to 505 residues) mediated demethylation activity expressed in Escherichia coli BL21(DE3) using 15-mer ssRNA oligonucleotide (5'-CUUGUCA(m6A)CAGCAGA-3') as substrate incubated for 0.5 hrs by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Target name: Alpha-ketoglutarate-dependent dioxygenase FTO
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc(Cl)c(O)cc1O)C1(c2ccccc2)CCC1
- Properties:
- ChEMBL ID: CHEMBL3613953
- Molecule type: Small molecule
- Molecular weight: 317.77
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.56
- LogP: 3.81
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4950; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CC1(C)CC(C)(c2cc(Cl)c(O)cc2O)Oc2cc(O)c(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL5290228
- Molecular weight: 369.24
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.92
- LogP: 5.09
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 4.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C beta C1a
- Target name: Protein kinase C beta type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H]1C(=O)N[C@H](CO)Cc2c[nH]c3cccc(c23)N1C
- Properties:
- ChEMBL ID: CHEMBL27266
- Preferred name: INDOLACTUM
- Molecule type: Small molecule
- Molecular weight: 301.39
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 68.36
- LogP: 1.66
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 173.5; units nM; pChEMBL 6.76

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCc1ccc2c(c1)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
- Properties:
- ChEMBL ID: CHEMBL28205
- Molecule type: Small molecule
- Molecular weight: 402.62
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.57
- LogP: 4.86
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug level using Birinapant assessed as compound formation by HPLC analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c([C@]2(C[C@@H]3C[C@H](O)CN3C(=O)[C@H](CC)NC(=O)[C@H](C)NC)Nc3cc(F)ccc3C2=O)[nH]c2cc(F)ccc12
- Properties:
- ChEMBL ID: CHEMBL3806199
- Molecule type: Small molecule
- Molecular weight: 822.96
- Heavy atoms: 59
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 208.23
- LogP: 1.81
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolite_detected label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_detected

## Query Molecule B
- Canonical SMILES: CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1C[C@]1(O)C(c2[nH]c3cc(F)ccc3c2C[C@H]2C[C@@H](O)CN2C(=O)[C@@H](CC)NC(=O)[C@@H](C)NC)=Nc2cc(F)ccc21
- Properties:
- ChEMBL ID: CHEMBL4299688
- Molecule type: Small molecule
- Molecular weight: 822.95
- Heavy atoms: 59
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 211.72
- LogP: 1.63
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Melanin-concentrating hormone receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC1(O)CCN(c2nc(C)c3cc(NC(=O)/C=C/c4ccc(Cl)cc4)ccc3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL2017604
- Molecule type: Small molecule
- Molecular weight: 465
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 78.35
- LogP: 5.37
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 245; units nM; pChEMBL 6.61

## Query Molecule B
- Canonical SMILES: COCC(=O)N(C)C1CCN(c2nc(C)c3cc(NC(=O)/C=C/c4ccc(OC(F)(F)F)cc4)ccc3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL2017763
- Molecule type: Small molecule
- Molecular weight: 557.57
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 96.89
- LogP: 4.56
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of lipid synthesis in primary rat hepatocytes by incorporation radiolabeled acetate into cellular lipids
- Assay organism: Rattus norvegicus
- Assay cell type: Hepatocyte
- Target name: Hepatocyte
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CC(C)(CO)CCC[S+]([O-])CCCC(C)(C)CO
- Properties:
- ChEMBL ID: CHEMBL199694
- Molecule type: Small molecule
- Molecular weight: 278.46
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.52
- LogP: 2.33
- Rotatable bonds: 10
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.6

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(CO)CCCCNCCCCC(C)(C)CO
- Properties:
- ChEMBL ID: CHEMBL199508
- Molecule type: Small molecule
- Molecular weight: 273.46
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 52.49
- LogP: 2.95
- Rotatable bonds: 12
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: NCCCNc1c2c(nc3ccccc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL258744
- Molecule type: Small molecule
- Molecular weight: 255.36
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 50.94
- LogP: 2.87
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19.7; units nM; pChEMBL 7.71

## Query Molecule B
- Canonical SMILES: CCCCN1CCc2c1nc1ccc(Br)cc1c2N
- Properties:
- ChEMBL ID: CHEMBL1616296
- Molecule type: Small molecule
- Molecular weight: 320.23
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.15
- LogP: 3.74
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TNF-alpha-induced apoptosis in HeLa cells assessed as cell protection
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1C(=O)NC(C(=O)O)C(=O)CF
- Properties:
- ChEMBL ID: CHEMBL237310
- Molecule type: Small molecule
- Molecular weight: 487.48
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 150.9
- LogP: 2.3
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.36

## 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 IC50; relation =; value 450; units nM; pChEMBL 6.35

## Query Molecule B
- Canonical SMILES: O=C(O)CN(C(=O)CF)C(=O)[C@H]1CCN1C(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL237308
- Molecule type: Small molecule
- Molecular weight: 352.32
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 104.22
- LogP: 0.81
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant AKR1C3 expressed in Escherichia coli JM109 cells using S-tetralol as substrate by fluorometry
- Assay organism: Homo sapiens
- Target name: Aldo-keto reductase family 1 member C3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCc1cc(/C=C/C(=O)O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL464997
- Preferred name: DRUPANIN
- Molecule type: Small molecule
- Molecular weight: 232.28
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 3
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL319244
- Preferred name: CAFFEIC ACID PHENETHYL ESTER
- Molecule type: Small molecule
- Molecular weight: 284.31
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 2.9
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of FLT3-ITD degradation in human MV4-11 cells at 20 nM pretreated with pomalidomide for 2 hrs followed compound addition for 6 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1c(-c2nc3cc(N4CCN(C(=O)CCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ccc3[nH]2)c(=O)[nH]c2cccc(F)c12
- Properties:
- ChEMBL ID: CHEMBL4860038
- Molecule type: Unknown
- Molecular weight: 747.79
- Heavy atoms: 55
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 206.69
- LogP: 3.52
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.1

## 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: Nc1c(-c2nc3cc(N4CCN(C(=O)CCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ccc3[nH]2)c(=O)[nH]c2cccc(F)c12
- Properties:
- ChEMBL ID: CHEMBL4872919
- Molecule type: Unknown
- Molecular weight: 733.76
- Heavy atoms: 54
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 206.69
- LogP: 3.12
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HSV1 assessed as reduction in plaque formation at 100 ug
- Assay organism: Human alphaherpesvirus 1
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1090
- Preferred name: VIDARABINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 139.54
- LogP: -1.98
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- 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: Nc1nc2c(ncn2COCCO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL184
- Preferred name: ACYCLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 225.21
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.05
- LogP: -1.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 1