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: Reversible inhibition of electric eel AChE at 2 to 10 uM using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: C=C1C2(CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@]13O)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
- Properties:
- ChEMBL ID: CHEMBL4129639
- Molecule type: Small molecule
- Molecular weight: 443.63
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.79
- LogP: 3.23
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.5

## 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: C[C@H]1CC[C@@H]2[C@@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1
- Properties:
- ChEMBL ID: CHEMBL4126200
- Molecule type: Small molecule
- Molecular weight: 415.66
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 4.56
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Salmonella typhimurium YG1024 at 5 to 100 ug/plate after 20 mins by colony counting method
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cn(-c2c([N+](=O)[O-])ncn2C)nn1
- Properties:
- ChEMBL ID: CHEMBL4793334
- Molecule type: Unknown
- Molecular weight: 266.22
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 117.97
- LogP: 0.09
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.44

## 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: Cn1cnc([N+](=O)[O-])c1-n1cc(C2CC2)nn1
- Properties:
- ChEMBL ID: CHEMBL4750344
- Molecule type: Unknown
- Molecular weight: 234.22
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 91.67
- LogP: 0.79
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of mGlu2 receptor at 10 uM
- Target name: Metabotropic glutamate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(NC(=O)c2cc(F)cc(C#N)c2)c1
- Properties:
- ChEMBL ID: CHEMBL1209203
- Molecule type: Small molecule
- Molecular weight: 254.26
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 52.89
- LogP: 3.26
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.89

## 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: N#Cc1cc(F)cc(C(=O)Nc2cccc(Cl)c2)c1
- Properties:
- ChEMBL ID: CHEMBL1209202
- Molecule type: Small molecule
- Molecular weight: 274.68
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 52.89
- LogP: 3.6
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ABHD6 in mouse BV2 cells preincubated for 30 mins and subsequent addition of [3H]-2-OG substrate measured after 15 mins by liquid scintillation counting method
- Assay organism: Mus musculus
- Target name: Monoacylglycerol lipase ABHD6
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCC(C)/C=C(C)/C=C/C=C/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL485462
- Preferred name: FARINOSONE A
- Molecule type: Small molecule
- Molecular weight: 405.49
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.39
- LogP: 5.3
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.32

## 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: NC(=O)c1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL184238
- Preferred name: URB-597
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 338.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 81.42
- LogP: 3.87
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3764707
- Molecule type: Small molecule
- Molecular weight: 306.35
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 127.31
- LogP: 1.56
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 94.9; units nM; pChEMBL 7.02

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccc(Br)cc43)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3765128
- Molecule type: Small molecule
- Molecular weight: 514.36
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 142.75
- LogP: 3.81
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against ICR mouse T spleen cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: spleen
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(NC(=O)c1c(O)cccc1O)NC1c2ccccc2-c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL559858
- Molecule type: Small molecule
- Molecular weight: 360.37
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 98.66
- LogP: 3.31
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33030; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL160
- Preferred name: CYCLOSPORINE
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1202.63
- Heavy atoms: 85
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 278.8
- LogP: 3.27
- Rotatable bonds: 15
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Vasopressin V1a receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1057
- Preferred name: FLUORESCEIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 332.31
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 3.67
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.61

## 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; text Not Active; comment Inhibition < 50% @ 10 uM and thus dose-reponse curve not measured

## Query Molecule B
- Canonical SMILES: CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
- Properties:
- ChEMBL ID: CHEMBL714
- Preferred name: ALBUTEROL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 239.31
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: 1.31
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.64

## 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 inactivated state of recombinant human NaV1.5 expressed in HEK293 cell membranes coexpressing Nav beta1 subunit assessed as decrease in sodium current amplitude at -60 mV holding potential by PX automated voltage clamp method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium channel protein type 5 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)Nc1nnc2cc(COc3cc(Cl)cc(Cl)c3)c(C3CC3)cn12
- Properties:
- ChEMBL ID: CHEMBL4285790
- Molecule type: Small molecule
- Molecular weight: 427.31
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.59
- LogP: 3.86
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1313; units nM; pChEMBL 5.88

## Query Molecule B
- Canonical SMILES: O=S(=O)(Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CC3)cn12)C1CC1
- Properties:
- ChEMBL ID: CHEMBL4290579
- Molecule type: Small molecule
- Molecular weight: 442.59
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.59
- LogP: 4.11
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human FECH incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Ferrochelatase, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 8184.12; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in rat plasma matrix
- Assay organism: Rattus norvegicus
- Assay tissue: Plasma
- Target name: Plasma
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(NC(=O)c2cc3n(n2)CCCC3)nc1
- Properties:
- ChEMBL ID: CHEMBL2408007
- Molecule type: Small molecule
- Molecular weight: 267.29
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.6
- LogP: 1.74
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.9

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

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

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(F)cn1)c1cc2n(n1)CCCC2
- Properties:
- ChEMBL ID: CHEMBL2408008
- Molecule type: Small molecule
- Molecular weight: 260.27
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.81
- LogP: 2.01
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine brain calmodulin-dependent cyclic nucleotide phosphodiesterase after 30 min
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL71
- Preferred name: CHLORPROMAZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 318.87
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 6.48
- LogP: 4.89
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9800; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: CCC[C@H]1OC(=O)[C@H](O)CC/C=C/[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL446877
- Preferred name: HERBARUMIN II
- Molecule type: Small molecule
- Molecular weight: 244.29
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 0.13
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 5.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HT-29 cells after 48 hrs by sulforhodamine B assay
- 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: O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccc3[nH]ccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1802570
- Molecule type: Small molecule
- Molecular weight: 357.39
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.5
- LogP: 2.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: CCOc1ccccc1OS(=O)(=O)c1ccc(N2CCNC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1802584
- Molecule type: Small molecule
- Molecular weight: 362.41
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.94
- LogP: 2.38
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human microsomal epoxide hydrolase
- Assay organism: Homo sapiens
- Target name: Epoxide hydrolase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(c2ccccc2)CCCN(C(=O)NCCCc2cccnc2)C1
- Properties:
- ChEMBL ID: CHEMBL1078353
- Molecule type: Small molecule
- Molecular weight: 337.47
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 45.23
- LogP: 3.78
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(-c3cccc(Cl)c3)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL1080975
- Molecule type: Small molecule
- Molecular weight: 418.97
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 32.34
- LogP: 6.27
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity against mouse RAW264.7 cells assessed as reduction of LPS-induced NO production preincubated for 2 hrs followed by LPS-stimulation and measured after 12 hrs by Griess reagent assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@H]3[C@H](CO)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5597181
- Molecular weight: 370.58
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 5.73
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8310; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
- Properties:
- ChEMBL ID: CHEMBL384467
- Preferred name: DEXAMETHASONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 392.47
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 1.9
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ATX in fetal bovine serum using FS-3 as substrate at 0.1 to 10 uM after 2 hrs by fluorescence assay
- Assay organism: Bos taurus
- Target name: Autotaxin
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CCCCCC/C=C\CCCCCCCC(=O)OCC1COP(=O)([O-])C1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL1796442
- Molecule type: Small molecule
- Molecular weight: 410.47
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.66
- LogP: 1.99
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.14

## 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: CCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1CSP(=O)(O)O1.CCN(CC)CC
- Properties:
- ChEMBL ID: CHEMBL2023822
- Molecule type: Small molecule
- Molecular weight: 507.72
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.07
- LogP: 7.37
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1