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: Anti-allergic activity in rat RBL2H3 cells assessed as reduction in mouse anti-DNP IgE-induced IL-4 level preincubated for 15 mins followed by mouse anti-DNP IgE-stimulation and measured after 3 hrs by ELISA
- Assay organism: Rattus norvegicus
- Assay cell type: RBL-2H3
- Target name: RBL-2H3
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)[C@H]3\C(=C(O)/C=C/C=C/C)C(=O)[C@H]4[C@@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O
- Properties:
- ChEMBL ID: CHEMBL4470828
- Molecule type: Unknown
- Molecular weight: 482.53
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 133.52
- LogP: 2.86
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 59400; units nM; pChEMBL 4.23

## Query Molecule B
- Canonical SMILES: C/C=C/C=C/C(=O)[C@]12C(=O)C(C)=C(O)[C@@](C)(O)[C@H]1[C@H]1\C(=C(O)/C=C/C=C/C)C(=O)[C@]2(C)C(=O)[C@@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL518705
- Preferred name: BISORBICILLINOL
- Molecule type: Small molecule
- Molecular weight: 496.56
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 149.2
- LogP: 2.94
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Aurora B (unknown origin) at <1 uM using aurora peptide as substrate preincubated for 5 mins followed by substrate addition measured after 60 mins in presence of [gamma33P]ATP by scintillation counter method
- Assay organism: Homo sapiens
- Target name: Aurora kinase B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCNC(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
- Properties:
- ChEMBL ID: CHEMBL4066819
- Molecule type: Small molecule
- Molecular weight: 430.51
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 116.43
- LogP: 2.63
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CSc1sc(C(N)=O)c2c1-c1sncc1CC2
- Properties:
- ChEMBL ID: CHEMBL4082469
- Molecule type: Small molecule
- Molecular weight: 282.42
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 55.98
- LogP: 2.79
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Proteus vulgaris RCMB 010085 assessed as growth inhibition after 24 hrs by twofold serial dilution method
- Assay organism: Proteus vulgaris
- Target name: Proteus vulgaris
- Target type: ORGANISM
- Target organism: Proteus vulgaris

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(-c2csc(-c3cccnc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1366478
- Molecule type: Small molecule
- Molecular weight: 295.37
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.88
- LogP: 3.83
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.8

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1nc(-c2cccnc2)sc1C1=NNC(c2ccc(F)cc2F)C1
- Properties:
- ChEMBL ID: CHEMBL2337216
- Molecule type: Small molecule
- Molecular weight: 356.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 50.17
- LogP: 4.23
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in rat serum by HPLC analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Serum
- Target name: Serum
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)C(=O)O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3734811
- Molecule type: Small molecule
- Molecular weight: 827.96
- Heavy atoms: 58
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 283.5
- LogP: -0.41
- Rotatable bonds: 24
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.06

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

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

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)C(=O)O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3736361
- Molecule type: Small molecule
- Molecular weight: 827.96
- Heavy atoms: 58
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 283.5
- LogP: -0.41
- Rotatable bonds: 24
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at FPR2 in human PMN assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay in presence of probenecid
- Assay organism: Homo sapiens
- Target name: N-formyl peptide receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccnc(F)c3)CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3589948
- Molecule type: Small molecule
- Molecular weight: 543.64
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 108.14
- LogP: 5.46
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.21

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3cccnc3)CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3590072
- Molecule type: Small molecule
- Molecular weight: 525.65
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 108.14
- LogP: 5.32
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ICMT in cell free system
- Target name: Protein-S-isoprenylcysteine O-methyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)CCSC/C=C(\C)CCn1cc(CCc2ccc(-c3ccccc3)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL2035530
- Molecule type: Small molecule
- Molecular weight: 449.62
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.01
- LogP: 5.36
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 800; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: COC(=O)CCSC/C=C(\C)CCn1cc(CCc2ccccc2)nn1
- Properties:
- ChEMBL ID: CHEMBL2035527
- Molecule type: Small molecule
- Molecular weight: 373.52
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.01
- LogP: 3.7
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 4.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in LPS/IFN-gamma-stimulated mouse N9 cells assessed as inhibition of nitric oxide production pretreated 1 hr before LPS/IFNgamma challenge
- Assay organism: Mus musculus
- Assay cell type: N9
- Target name: N9
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=N)NCc1cccc(CN)c1
- Properties:
- ChEMBL ID: CHEMBL107251
- Preferred name: 1400W
- Molecule type: Small molecule
- Molecular weight: 177.25
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 61.9
- LogP: 1.23
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3600; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: CC(=O)c1cc2c3c(ccc2o1)[C@@H]1COc2cc(O)ccc2[C@@H]1O3
- Properties:
- ChEMBL ID: CHEMBL267742
- Preferred name: CROTAFURAN B
- Molecule type: Small molecule
- Molecular weight: 322.32
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.9
- LogP: 3.95
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility in pH 7.4 PBS buffer at 200 uM after 1 hr by LC-MS/MS method
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL4084907
- Preferred name: BIMIRALISIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 411.39
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 102.52
- LogP: 1.21
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.8

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

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text Soluble

## Query Molecule B
- Canonical SMILES: Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL4102855
- Molecule type: Small molecule
- Molecular weight: 412.38
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 115.41
- LogP: 0.6
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Candida albicans
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1CC2=C(CC[C@H]3C(C)(C)[C@@H](OC(C)=O)[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)C[C@]23C)[C@]2(C)CC[C@H]([C@H]3CC[C@H](C(C)(C)O)O[C@@H]3O)[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL501855
- Preferred name: HEBELOMIC ACID B
- Molecule type: Small molecule
- Molecular weight: 734.92
- Heavy atoms: 52
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 186.12
- LogP: 5.23
- Rotatable bonds: 9
- Ring count: 5
- 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 = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

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

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1O[C@@H](C(C)(C)O)CC[C@@H]1[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](OC(=O)C[C@@](C)(O)CC(=O)O)[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3
- Properties:
- ChEMBL ID: CHEMBL504371
- Preferred name: HEBELOMIC ACID F
- Molecule type: Small molecule
- Molecular weight: 718.93
- Heavy atoms: 51
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 165.89
- LogP: 6.26
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.14

## 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: Cytotoxicity against mouse 4T1 cells assessed as cell growth inhibition after 48 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: 4T1
- Target name: 4T1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1cccc(C(F)(F)F)c1)C1=C(COC1=O)N3
- Properties:
- ChEMBL ID: CHEMBL4101843
- Molecule type: Small molecule
- Molecular weight: 551.52
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75.25
- LogP: 6.41
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10600; units nM; pChEMBL 4.97

## Query Molecule B
- Canonical SMILES: COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1ccccc1)C1=C(COC1=O)N3
- Properties:
- ChEMBL ID: CHEMBL4085411
- Molecule type: Small molecule
- Molecular weight: 483.52
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75.25
- LogP: 5.4
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on total ezrin protein expression level in mouse K7M2 cells at 10 uM after 6 hrs by immunoblotting analysis
- Assay organism: Mus musculus
- Assay cell type: K7M2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(CCNC2=CC(=O)c3cccnc3C2=O)cc(C)c1O
- Properties:
- ChEMBL ID: CHEMBL3104731
- Molecule type: Small molecule
- Molecular weight: 322.36
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.29
- LogP: 2.5
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.9

## 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=C1C=C(NCCc2cc(Cl)c(O)c(Cl)c2)C(=O)c2ncccc21
- Properties:
- ChEMBL ID: CHEMBL3104729
- Molecule type: Small molecule
- Molecular weight: 363.2
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.29
- LogP: 3.19
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV2 ROD with protease V47A mutation infected in human CEM cells assessed as inhibition of virus production after 7 days by Lenti-RT activity assay
- Assay organism: Human immunodeficiency virus 2
- Assay cell type: CCRF-CEM
- Target name: Human immunodeficiency virus 2
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 2

## Reference Molecule A
- Canonical SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL1163
- Preferred name: ATAZANAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 704.87
- Heavy atoms: 51
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 171.22
- LogP: 4.21
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
- Properties:
- ChEMBL ID: CHEMBL1323
- Preferred name: DARUNAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 547.67
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 140.42
- LogP: 2.38
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of A23187-induced LTB4 formation in human polymorphonuclear leukocytes
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL249448
- Molecule type: Small molecule
- Molecular weight: 516.46
- Heavy atoms: 37
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 211.28
- LogP: 1.03
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 92500; units nM; pChEMBL 4.03

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL249447
- Molecule type: Small molecule
- Molecular weight: 516.46
- Heavy atoms: 37
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 211.28
- LogP: 1.03
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 4.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T cell membranes
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL2028019
- Preferred name: CARIPRAZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 427.42
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.82
- LogP: 4.34
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 22; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cc4ccccn4n3)CC2)cc(C(F)(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL4085920
- Molecule type: Small molecule
- Molecular weight: 503.57
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 78.66
- LogP: 3.77
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to calf thymus DNA in BPE buffer at drug/DNA base pair ratio up to 10 by UV spectroscopic analysis
- Assay organism: Bos taurus
- Target name: Calf thymus DNA
- Target type: NUCLEIC-ACID
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(N(C)c3ccc(C)c(Br)c3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL1277887
- Molecule type: Small molecule
- Molecular weight: 388.27
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 47.48
- LogP: 4.49
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.66

## 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: CCN(CC)CCN(c1ccc(C)c(Br)c1)c1ncnc2cc(OC)c(OC)cc12
- Properties:
- ChEMBL ID: CHEMBL1277715
- Molecule type: Small molecule
- Molecular weight: 473.42
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 50.72
- LogP: 5.2
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1