jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against acyclovir-sensitive Herpes simplex virus 1 KOS infected in HEL cells assessed as protection from virus-induced cytopathogenicity after 2 to 3 days by MTT assay
- Assay organism: Human alphaherpesvirus 1
- Assay cell type: HEL
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## 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 = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL182
- Preferred name: GANCICLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 255.23
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 139.28
- LogP: -1.97
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: C-C chemokine receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
- Properties:
- ChEMBL ID: CHEMBL531
- Preferred name: PERGOLIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 314.5
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 19.03
- LogP: 4.27
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.91

## 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: CN1CCN(C(c2ccccc2)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL648
- Preferred name: CYCLIZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.39
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 3.02
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CA4 by stopped-flow assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=N/C(=C/c3ccc(O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4872231
- Molecule type: Unknown
- Molecular weight: 449.49
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 122.29
- LogP: 2.88
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6.9; units nM; pChEMBL 8.16

## Query Molecule B
- Canonical SMILES: CC(=O)n1cc(/C=C2/N=C(c3ccccc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4868330
- Molecule type: Unknown
- Molecular weight: 484.54
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 114.83
- LogP: 3.78
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccc(F)cc2C1(c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
- Properties:
- ChEMBL ID: CHEMBL1223088
- Molecule type: Small molecule
- Molecular weight: 539.2
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 1
- TPSA: 60.68
- LogP: 6.6
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10300; units nM; pChEMBL 4.99

## Query Molecule B
- Canonical SMILES: COc1ccc2c(C3(c4c[nH]c5cc(OC)ccc45)C(=O)Nc4ccccc43)c[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL1222879
- Molecule type: Small molecule
- Molecular weight: 423.47
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 79.14
- LogP: 4.95
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Erb2 autophosphorylation by cellular clone 24 assay
- Target name: Receptor tyrosine-protein kinase erbB-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](CN(C)C(=O)CO)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
- Properties:
- ChEMBL ID: CHEMBL413987
- Molecule type: Small molecule
- Molecular weight: 507.98
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 109.7
- LogP: 4.22
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 291; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: O=C(CO)N1CCC[C@H]1COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
- Properties:
- ChEMBL ID: CHEMBL403569
- Molecule type: Small molecule
- Molecular weight: 519.99
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 109.7
- LogP: 4.36
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human DU145 cells after 96 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL61
- Preferred name: PODOFILOX
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 414.41
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 92.68
- LogP: 2.41
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1C(=O)Nc1ccccc1)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
- Properties:
- ChEMBL ID: CHEMBL3946880
- Molecule type: Small molecule
- Molecular weight: 393.53
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 4.95
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 4.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against bloodstream form of Trypanosoma brucei rhodesiense STIB 900 by Alamar Blue assay
- Assay organism: Trypanosoma brucei rhodesiense
- Target name: Trypanosoma brucei rhodesiense
- Target type: ORGANISM
- Target organism: Trypanosoma brucei rhodesiense

## Reference Molecule A
- Canonical SMILES: Nc1nc(N)nc(Nc2ccc([As]3SCC(CO)S3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL166
- Preferred name: MELARSOPROL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 398.35
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 122.97
- LogP: 0.32
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H](C)CC(=O)O[C@]2(C)CC[C@]3(C)C(=C[C@@H](O)[C@@H]4[C@@]5(C)[C@H](O)CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL2419831
- Molecule type: Small molecule
- Molecular weight: 486.69
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 5.08
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity in human MHCC97 cells xenografted in SCID mouse assessed as reduction in infiltration of inflammatory cells in left middle lobe of liver at 20 mg/kg, ip measured after 30 days by H and E staining based immunohistochemical analysis
- Assay organism: Mus musculus
- Assay cell type: MHCC97
- Target name: MHCC97
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## 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: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
- Properties:
- ChEMBL ID: CHEMBL826
- Preferred name: ENOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 320.32
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.46
- LogP: 0.66
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TYK2 JH2 in human KIT225 cells assessed as reduction of IFNalpha induced STAT1 phosphorylation by AlphaLISA assay
- Assay organism: Homo sapiens
- Assay cell type: KIT225
- Target name: Non-receptor tyrosine-protein kinase TYK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1nnc(NC(=O)N2CCC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
- Properties:
- ChEMBL ID: CHEMBL5419627
- Molecular weight: 437.46
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 139.19
- LogP: 1.62
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 54; units nM; pChEMBL 7.27

## Query Molecule B
- Canonical SMILES: [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(N3CC(O)C3)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
- Properties:
- ChEMBL ID: CHEMBL5439447
- Molecular weight: 505.56
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 155.24
- LogP: 1.7
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human GB-1 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: GB-1
- Target name: GB-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1=CC(c2cc3ccccc3[nH]2)=N/C1=C\c1[nH]c(C)cc1C.CS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL2107358
- Preferred name: OBATOCLAX MESYLATE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 413.5
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 107.54
- LogP: 3.99
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 164.24; units nM; pChEMBL 6.79

## Query Molecule B
- Canonical SMILES: CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
- Properties:
- ChEMBL ID: CHEMBL159
- Preferred name: VINBLASTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 810.99
- Heavy atoms: 59
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 154.1
- LogP: 3.99
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against ZIKV MR766 infected in Vero cells measured after 48 hrs by immunofluorescence analysis
- Assay organism: Zika virus
- Assay cell type: Vero
- Target name: Zika virus
- Target type: ORGANISM
- Target organism: Zika virus

## Reference Molecule A
- Canonical SMILES: FC(F)(F)Oc1cccnc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL5594400
- Molecular weight: 412.37
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 73.07
- LogP: 5.31
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2100; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: FC(F)(F)Oc1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cn1
- Properties:
- ChEMBL ID: CHEMBL5593179
- Molecular weight: 412.37
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 73.07
- LogP: 5.31
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in mouse J774A1 cells assessed as inhibition of LPS-induced NO production incubated for 1 hr prior to LPS challenge measured after 24 hrs by Griess method
- Assay organism: Mus musculus
- Assay cell type: J774.A1
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccc(Br)cc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3310694
- Molecule type: Small molecule
- Molecular weight: 576.71
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 0
- TPSA: 15.79
- LogP: 10.62
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18400; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](N(O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3310425
- Molecule type: Small molecule
- Molecular weight: 517.84
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 9.93
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LPS-induced ILbeta1 release in human THP1 cells
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: THP-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N12
- Properties:
- ChEMBL ID: CHEMBL437526
- Preferred name: PRALNACASAN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 523.55
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 147.24
- LogP: 0.66
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: O=C(CN1CCS(=O)(=O)C[C@H](NC(=O)c2ccccc2)C1=O)N[C@H]1CC(=O)OC1O
- Properties:
- ChEMBL ID: CHEMBL215385
- Molecule type: Small molecule
- Molecular weight: 439.45
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 159.18
- LogP: -2.21
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida krusei ATCC 6258 at 4 ug/ml by broth dilution method
- Assay organism: Pichia kudriavzevii
- Target name: Pichia kudriavzevii
- Target type: ORGANISM
- Target organism: Pichia kudriavzevii

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCC(O)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL1818500
- Molecule type: Small molecule
- Molecular weight: 532.5
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 108.06
- LogP: 3.88
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.26

## 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: COc1ccc(/C=C2\N=C(c3ccccc3)OC2=O)cc1OCC(O)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL1818506
- Molecule type: Small molecule
- Molecular weight: 532.5
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 108.06
- LogP: 3.88
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Drug metabolism in pH 7.4 PBS buffer assessed as H2S release from compound at 5 mM incubated for 4 days by DNS-Az probe based fluorescence assay
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: S=P1(c2ccccc2)Oc2ccccc2-c2ccccc2O1
- Properties:
- ChEMBL ID: CHEMBL4092647
- Molecule type: Small molecule
- Molecular weight: 324.34
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 18.46
- LogP: 4.76
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(P2(=S)Oc3ccc(Br)cc3-c3cc(Br)ccc3O2)cc1
- Properties:
- ChEMBL ID: CHEMBL4079263
- Molecule type: Small molecule
- Molecular weight: 512.16
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 27.69
- LogP: 6.29
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0