jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against AUC375 cell line
- Assay organism: Homo sapiens
- Assay cell type: UACC-375
- Target name: UACC-375
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCN1C(=O)c2ccc(N(C)C)c3cc4ccccc4c(c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL288699
- Molecule type: Small molecule
- Molecular weight: 361.45
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.86
- LogP: 3.22
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 101; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: CN(C)CCOc1ccc2c3c(c4ccccc4cc13)C(=O)N(CCN(C)C)C2=O
- Properties:
- ChEMBL ID: CHEMBL40515
- Molecule type: Small molecule
- Molecular weight: 405.5
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.09
- LogP: 3.09
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.51
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: cGMP-dependent 3',5'-cyclic phosphodiesterase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: c1ccc(CNc2nc(-c3ccncc3)nc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL118462
- Molecule type: Small molecule
- Molecular weight: 312.38
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.7
- LogP: 4.3
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17000; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1sc(Nc2nc(NCc3ccc(OC)c(OC)c3)c3c(ncn3CC)n2)nc1OC
- Properties:
- ChEMBL ID: CHEMBL100779
- Molecule type: Small molecule
- Molecular weight: 513.58
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 134.54
- LogP: 3.86
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Pneumocystis carinii

## Reference Molecule A
- Canonical SMILES: COc1ccc(C#CCCCCC(=O)O)cc1Cc1cnc(N)nc1N
- Properties:
- ChEMBL ID: CHEMBL33922
- Molecule type: Small molecule
- Molecular weight: 354.41
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 124.35
- LogP: 2.24
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 870; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: COc1ccc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)cc1
- Properties:
- ChEMBL ID: CHEMBL264386
- Molecule type: Small molecule
- Molecular weight: 324.39
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 103.18
- LogP: 2.14
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of papaya papain assessed as p-nitroaniline release at 2.5 uM after 1 hr pre-inhibition using Bz-L-Tyr-pNA as a substrate by calorimetric assay
- Assay organism: Carica papaya
- Target name: Papain
- Target type: SINGLE PROTEIN
- Target organism: Carica papaya

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H](Cc1ccccc1)CS(=O)(=O)F)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1765513
- Molecule type: Small molecule
- Molecular weight: 351.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 2.82
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.78

## 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: O=C(NCCS(=O)(=O)F)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1765509
- Molecule type: Small molecule
- Molecular weight: 261.27
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 1.21
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Lipid bilayer
- Target type: LIPID

## Reference Molecule A
- Canonical SMILES: C=C/C=C/CC/C=C/C=C/C=C/CC/C=C/[C@H](O)[C@H](O)[C@@H]1O[C@@H]([C@H](O)[C@H](O)C(=C)CC[C@@H](O)[C@@H]2C[C@H](O)[C@H](O)[C@@H]([C@H](O)[C@@H](O)/C=C(\C)CC[C@H](O)C[C@H](O)[C@H](O)[C@@H](C)C[C@H](O)[C@@H](O)CCCCC[C@@H](O)CCC[C@@H](O)/C=C/C[C@@H](O)/C=C/C[C@@H](O)CO)O2)C[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5398938
- Molecular weight: 1327.69
- Heavy atoms: 93
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 23
- TPSA: 443.29
- LogP: 1.53
- Rotatable bonds: 49
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 51000; units nM; pChEMBL 4.29
- type Kd; relation =; value 2400; units nM; pChEMBL 5.62
- type Kd; relation =; value 0.12; units nM; pChEMBL 9.92
- 1 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: C=C/C=C/CC/C=C/C=C/C=C/CC/C=C/[C@H](O)[C@H](O)[C@@H]1O[C@@H]([C@H](O)[C@H](O)C(=C)CC[C@@H](O)[C@@H]2C[C@H](O)[C@H](O)[C@@H]([C@H](O)[C@@H](O)/C=C(\C)CC[C@H](O)C[C@H](O)[C@H](O)[C@@H](C)CCO)O2)C[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5415810
- Molecular weight: 955.19
- Heavy atoms: 67
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 17
- TPSA: 321.91
- LogP: 0.35
- Rotatable bonds: 31
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of porcine TACE
- Assay organism: Sus scrofa
- Target name: Disintegrin and metalloproteinase domain-containing protein 17
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: Cc1cc(COc2ccc(NC(=O)[C@@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL393444
- Molecule type: Small molecule
- Molecular weight: 458.52
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.42
- LogP: 3.83
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: Cc1cc(COc2ccc(C(=O)N[C@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL391362
- Molecule type: Small molecule
- Molecular weight: 458.52
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.42
- LogP: 3.37
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity expressed as inhibitory concentration towards bovine adrenal cortex angiotensin II receptor was measured
- Assay tissue: Adrenal cortex
- Target name: Type-1 angiotensin II receptor
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL191
- Preferred name: LOSARTAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 422.92
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.51
- LogP: 4.27
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 330; units nM; pChEMBL 6.48

## Query Molecule B
- Canonical SMILES: CCCCc1nc2ccc([C@]3(C)C[C@H]4CCCN4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL297425
- Molecule type: Small molecule
- Molecular weight: 583.67
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 100.13
- LogP: 2.28
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against resistant human 2008 cells clone 6 harboring MRP1 after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: 2008
- Target name: 2008
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1c(C)nc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)nc1-c1ccc(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4160580
- Molecule type: Small molecule
- Molecular weight: 539.55
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 144.53
- LogP: 4.01
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.16

## 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 65000; units nM; pChEMBL 4.19

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1c(C)nc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)nc1-c1ccc(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4171390
- Molecule type: Small molecule
- Molecular weight: 553.58
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 144.53
- LogP: 4.4
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human HDAC2/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 2/Nuclear receptor corepressor 2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CCSC)NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1836144
- Molecule type: Small molecule
- Molecular weight: 549.78
- Heavy atoms: 35
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 133.83
- LogP: 1.11
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.5; units nM; pChEMBL 8.46

## Query Molecule B
- Canonical SMILES: C/C=C1\NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL146250
- Preferred name: FR-135313
- Molecule type: Protein
- Max clinical phase: -1
- Molecular weight: 542.72
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 142.7
- LogP: 0.89
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 8.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant ACE2 by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Angiotensin-converting enzyme 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL257270
- Molecule type: Small molecule
- Molecular weight: 371.5
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 3.95
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.8; units nM; pChEMBL 8.74

## Query Molecule B
- Canonical SMILES: O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL257026
- Molecule type: Small molecule
- Molecular weight: 397.54
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 4.34
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]mepyramine from human H1R expressed in Sf9 cells co-expressing RGS4 after 90 mins by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Histamine H1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL296419
- Preferred name: ASTEMIZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 458.58
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.32
- LogP: 5.35
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.09; units nM; pChEMBL 8.68

## Query Molecule B
- Canonical SMILES: O=C(c1cc2ccccc2[nH]1)N1CCN(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL1910386
- Molecule type: Small molecule
- Molecular weight: 579.72
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 72.43
- LogP: 5.04
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 8.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of recombinant His-tagged MNK2 (unknown origin) using eIF4E derived peptide as substrate at concentration of 10XKm in presence of ATP by ADP-Glo assay
- Assay organism: Homo sapiens
- Target name: MAP kinase-interacting serine/threonine-protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC2(CCCCC2)n2c1c(Cl)cc(Nc1ccncn1)c2=O
- Properties:
- ChEMBL ID: CHEMBL4439094
- Molecule type: Unknown
- Molecular weight: 345.79
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.91
- LogP: 2.4
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.87

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: O=C1NC2(CCCCC2)n2c1c(Cl)cc(Nc1ccncc1)c2=O
- Properties:
- ChEMBL ID: CHEMBL4449736
- Molecule type: Unknown
- Molecular weight: 344.8
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.02
- LogP: 3
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-inflammatory activity in DSS induced C57BL/6 mouse model of colitis assessed as decrease in number of bleeding area at 25 mg/kg, IG administered twice daily for 2 weeks
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(NC1CCN(Cc2cccnc2)CC1)c1cnc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL5567266
- Molecular weight: 346.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.12
- LogP: 3.02
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.79

## 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: O=C(c1ccco1)N1CCN(C2CCN(c3ccccc3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL5564911
- Molecular weight: 339.44
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.93
- LogP: 2.71
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.86

## 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: Antiproliferative activity against human HeLa cells incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL140
- Preferred name: CURCUMIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.37
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5390; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(C)C(N)=O)c(OC)c2)ccc1OC(C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4636333
- Molecule type: Unknown
- Molecular weight: 510.54
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 160.4
- LogP: 2.95
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human HCC1143 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: HCC1143
- Target name: HCC1143
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1
- Properties:
- ChEMBL ID: CHEMBL2165191
- Preferred name: AZD-6482
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 408.46
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.17
- LogP: 2.71
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.67

## 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 65022.74; units nM; pChEMBL 4.19

## Query Molecule B
- Canonical SMILES: CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL1084546
- Preferred name: PF-00562271
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 507.5
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 129.21
- LogP: 3.14
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.13