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: Complete inhibition of human topoisomerase 2alpha-mediated relaxation of supercoiled pBR322 plasmid DNA at 100 uM after 15 mins using ethidium bromide staining by agarose-gel electrophoresis
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 2-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](C(=O)O)[C@@]1(C)CC[C@H]2[C@@](C)(CC[C@@]3(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)[C@@H]1CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL2043062
- Molecule type: Small molecule
- Molecular weight: 474.73
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 74.6
- LogP: 7.65
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- 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)[C@@]1(C)CC[C@H]2[C@@](C)(CC[C@@]3(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)[C@@H]1CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL456094
- Molecule type: Small molecule
- Molecular weight: 444.7
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 7.52
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Phytotoxicity in naked Lactuca sativa (lettuce) assessed as change in visual quality after compound application through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC after 2 hr
- Assay organism: Lactuca sativa
- Target name: Lactuca sativa
- Target type: ORGANISM
- Target organism: Lactuca sativa

## Reference Molecule A
- Canonical SMILES: CCCCC=O
- Properties:
- ChEMBL ID: CHEMBL18602
- Preferred name: PENTANAL
- Molecule type: Small molecule
- Molecular weight: 86.13
- Heavy atoms: 6
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 1.38
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.37

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

## Query Molecule B
- Canonical SMILES: CC(C)=CC=O
- Properties:
- ChEMBL ID: CHEMBL453815
- Preferred name: 3-METHYL-(E)-2-BUTENAL
- Molecule type: Small molecule
- Molecular weight: 84.12
- Heavy atoms: 6
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 1.15
- Rotatable bonds: 1
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Nav 1.4 expressed in HEK293T cells assessed as tonic block at 0.1 Hz by whole cell patch clamp assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Sodium channel protein type 4 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2ccc(C(F)(F)F)cc2s1
- Properties:
- ChEMBL ID: CHEMBL442384
- Molecule type: Small molecule
- Molecular weight: 218.2
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.91
- LogP: 2.9
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 58000; units nM; pChEMBL 4.24

## Query Molecule B
- Canonical SMILES: Nc1nc2ccc(OC(F)(F)F)cc2s1
- Properties:
- ChEMBL ID: CHEMBL744
- Preferred name: RILUZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 234.2
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.14
- LogP: 2.78
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested in vitro for growth inhibitory activity against DC-3F (hamster lung) cells
- Assay organism: Cricetulus griseus
- Assay cell type: DC3F
- Target name: DC3F
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL65
- Preferred name: CAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.42
- LogP: 2.08
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc(F)c1c2[Si](C)(C)C
- Properties:
- ChEMBL ID: CHEMBL107934
- Molecule type: Small molecule
- Molecular weight: 438.53
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.42
- LogP: 2.76
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 8.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SH-SY5Y cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3cccc(N(CCCl)CCCl)c3)c2cc1O
- Properties:
- ChEMBL ID: CHEMBL2417875
- Molecule type: Small molecule
- Molecular weight: 407.3
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 70.51
- LogP: 4.37
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21140; units nM; pChEMBL 4.67

## Query Molecule B
- Canonical SMILES: COc1cc2ncnc(Nc3cccc(N(CCCl)CCCl)c3)c2cc1OC(C)=O.Cl
- Properties:
- ChEMBL ID: CHEMBL2417873
- Molecule type: Small molecule
- Molecular weight: 485.8
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 76.58
- LogP: 5.01
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: 50% inhibition of incorporationf precursor [3H]thymidine into DNA HT-29 cell lines
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c2oc3c(C)c4oc(CC(=O)NCCCCN)nc4c(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O
- Properties:
- ChEMBL ID: CHEMBL2371448
- Molecule type: Unknown
- Molecular weight: 1424.62
- Heavy atoms: 102
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 22
- TPSA: 441.13
- LogP: 0.26
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 365; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: Cc1c2oc3c(C)c4oc(-c5ccccc5)nc4c(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O
- Properties:
- ChEMBL ID: CHEMBL2371444
- Molecule type: Unknown
- Molecular weight: 1372.54
- Heavy atoms: 99
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 20
- TPSA: 386.01
- LogP: 2.53
- Rotatable bonds: 9
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]QNB from muscarinic M1 receptor Wistar rat cortex synaptosomal membrane
- Assay organism: Rattus norvegicus
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CCC=C(C2CN(C(=S)Nc3ccccc3F)CCO2)C1
- Properties:
- ChEMBL ID: CHEMBL513665
- Molecule type: Small molecule
- Molecular weight: 335.45
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 27.74
- LogP: 2.49
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 67000; units nM; pChEMBL 4.17

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=S)N2CCOC(C3=CCCN(C)C3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL467348
- Molecule type: Small molecule
- Molecular weight: 347.48
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 36.97
- LogP: 2.35
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Target name: Mitogen-activated protein kinase 11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL101253
- Preferred name: VATALANIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 346.82
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.7
- LogP: 5.01
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.56

## 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 Kd; comment Not Active
- type Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
- Properties:
- ChEMBL ID: CHEMBL384304
- Preferred name: RG-547
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 441.46
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 127.51
- LogP: 1.41
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human topoisomerase-1 beta incubated for 2 hrs by ELISA
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=c2\sc3nc4ccc([N+](=O)[O-])cc4n3c2=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4783134
- Molecule type: Unknown
- Molecular weight: 369.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 106.97
- LogP: 2.08
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 64000; units nM; pChEMBL 4.19

## Query Molecule B
- Canonical SMILES: COc1cc(/C=c2\sc3nc4ccc(NC(C)=O)cc4n3c2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4756086
- Molecule type: Unknown
- Molecular weight: 425.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 91.16
- LogP: 2.44
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of cell invasion in human MP41 cells at 5 to 15 uM incubated for 48 hrs by transwell assay
- Assay organism: Homo sapiens
- Assay cell type: MP41
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N[C@@H](CS)C(=O)N1CCn2cc(-c3ccccc3)nc2[C@@H]1CC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL4553818
- Molecule type: Unknown
- Molecular weight: 398.58
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 64.15
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.76

## 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: N[C@H](CSSC[C@@H](N)C(=O)N1CCn2cc(-c3ccccc3)nc2[C@@H]1CC1CCCCC1)C(=O)N1CCn2cc(-c3ccccc3)nc2[C@@H]1CC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL4859881
- Molecule type: Unknown
- Molecular weight: 795.14
- Heavy atoms: 56
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 128.3
- LogP: 7.86
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Dehydrogenase/reductase SDR family member 9
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O/N=C1\CCCc2cc3c(cc21)OCCO3
- Properties:
- ChEMBL ID: CHEMBL236235
- Molecule type: Small molecule
- Molecular weight: 219.24
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 51.05
- LogP: 1.97
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- 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(O)C1CCc2cc3c(cc2C1=O)OCCO3
- Properties:
- ChEMBL ID: CHEMBL236236
- Molecule type: Small molecule
- Molecular weight: 248.23
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.83
- LogP: 1.29
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase
- Target type: SINGLE PROTEIN
- Target organism: Yersinia pestis

## Reference Molecule A
- Canonical SMILES: CC1=NOC(=O)/C1=C\c1ccc(-c2ccccc2)o1
- Properties:
- ChEMBL ID: CHEMBL1835608
- Molecule type: Small molecule
- Molecular weight: 253.26
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.8
- LogP: 3.26
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6000; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: CC1=NOC(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2)o1
- Properties:
- ChEMBL ID: CHEMBL1835595
- Molecule type: Small molecule
- Molecular weight: 287.7
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.8
- LogP: 3.92
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant PDE4B2 assessed after 60 mins by IMAP fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: 3',5'-cyclic-AMP phosphodiesterase 4B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1cc(Cl)ccc1Sc1ccncc1
- Properties:
- ChEMBL ID: CHEMBL3359635
- Molecule type: Small molecule
- Molecular weight: 266.71
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.03
- LogP: 3.79
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4400; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL63
- Preferred name: ROLIPRAM
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 275.35
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 2.62
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 7.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of K-ras in human MIAPaCa2 cells at 7 uM after 72 hrs by agarose gel electrophoresis
- Assay organism: Homo sapiens
- Assay cell type: MIA PaCa-2
- Target name: MIA PaCa-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCNc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL376316
- Molecule type: Small molecule
- Molecular weight: 277.45
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 32.26
- LogP: 5.73
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.38

## 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: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL7301
- Preferred name: FENRETINIDE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 391.56
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 6.86
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against blood stage multidrug-resistant Plasmodium yoelii nigeriensis infected swiss mouse assessed as protection against bacterial infection at 24 mg/kg, po administered once daily for 3 days measured on day 4 and subsequently twice a week up to 28 days by microscopy
- Assay organism: Plasmodium yoelii nigeriensis
- Target name: Plasmodium yoelii nigeriensis
- Target type: ORGANISM
- Target organism: Plasmodium yoelii nigeriensis

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL3775686
- Molecule type: Small molecule
- Molecular weight: 326.39
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.22
- LogP: 2.76
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.55

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL3775520
- Molecule type: Small molecule
- Molecular weight: 382.5
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.22
- LogP: 4.32
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0