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: Antiplasmodial activity against multidrug-resistant Plasmodium falciparum Dd2 at ring stage infected in A+ erythrocytes assessed as parasite growth reduction incubated for 72 hrs by SYBR Green I dye based analysis
- Assay organism: Plasmodium falciparum
- Assay cell type: Erythrocyte
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5cccs5)c4)ccc3F)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL5571835
- Molecular weight: 611.67
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 77.57
- LogP: 6.61
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 981; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: CCN1CCN(Cc2ccc(NC(=O)c3cc(Cl)cc(NCc4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL5592780
- Molecular weight: 614.14
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 60.5
- LogP: 7.48
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: NA
- Label type: binary
- Binary semantics: activity
- Target name: Tryptase beta-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL340094
- Molecule type: Small molecule
- Molecular weight: 546.57
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 184.23
- LogP: 1.51
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.19

## 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 NA; comment Not Active

## Query Molecule B
- Canonical SMILES: N=C(N)NCCCCC(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL125043
- Molecule type: Small molecule
- Molecular weight: 390.39
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 129.16
- LogP: 2.77
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Leishmania mexicana rCPB2.8 using Z-FR-AMC as substrate by spectrofluorometric analysis
- Assay organism: Leishmania mexicana
- Target name: Cysteine proteinase B
- Target type: SINGLE PROTEIN
- Target organism: Leishmania mexicana

## Reference Molecule A
- Canonical SMILES: COc1ccc([Se]c2cc(-c3ccc(O)cc3)nc3ccc(OC)cc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4640351
- Molecule type: Unknown
- Molecular weight: 436.37
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 51.58
- LogP: 3.28
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.49

## 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: CCOC(=O)c1cc([Se]c2ccccc2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL4635812
- Molecule type: Unknown
- Molecular weight: 356.28
- Heavy atoms: 22
- Hydrogen bond acceptors: 3
- TPSA: 39.19
- LogP: 2.07
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 4.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: [Ca2+] influx into human embryonic kidney HEK293 cells overexpressing human VR1
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CNC(=O)CCCCCCCC(=O)NCc2ccc(OC)c(O)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL122370
- Molecule type: Small molecule
- Molecular weight: 458.56
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 117.12
- LogP: 3.78
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.32

## 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 EC50; relation =; value 794.33; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: COc1ccc(CNC(=O)CCCCCCCCC(=O)NCc2ccc(OC)c(O)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL333488
- Molecule type: Small molecule
- Molecular weight: 472.58
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 117.12
- LogP: 4.17
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antibiofilm activity against Pseudomonas aeruginosa PAO1 assessed as inhibition of biofilm formation incubated for 24 hrs by crystal violet staining based analysis
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: Cc1cc(=O)c(O)c(CNCCCCCCCCNc2ccnc3ccc(Cl)cc23)n1C.Cl
- Properties:
- ChEMBL ID: CHEMBL5619228
- Molecular weight: 493.48
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 79.18
- LogP: 5.57
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.29

## 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 18300; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: Cc1cc(=O)c(O)cn1CCCCCCCCNc1ccnc2cc(Cl)ccc12.Cl
- Properties:
- ChEMBL ID: CHEMBL5618903
- Molecular weight: 450.41
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.15
- LogP: 5.94
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]- PDBu from Protein kinase C delta C1a domain
- Target name: Protein kinase C delta type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H]1/C(S)=N/[C@H](CO)Cc2c[nH]c3cccc(c23)N1C
- Properties:
- ChEMBL ID: CHEMBL63262
- Molecule type: Small molecule
- Molecular weight: 317.46
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 51.62
- LogP: 2.87
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2950; units nM; pChEMBL 5.53

## Query Molecule B
- Canonical SMILES: CC(C)[C@H]1C(=O)N[C@H](CO)Cc2c[nH]c3cccc(c23)N1C
- Properties:
- ChEMBL ID: CHEMBL27266
- Preferred name: INDOLACTUM
- Molecule type: Small molecule
- Molecular weight: 301.39
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 68.36
- LogP: 1.66
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity against substance P (NK-1) receptor in human IM-9 cell using [125I]BH-SP
- Assay cell type: IM-9
- Target name: Substance-P receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1[C@@H]1CC[C@@]2(CCCN[C@H]2c2ccccc2)NC1
- Properties:
- ChEMBL ID: CHEMBL332644
- Molecule type: Small molecule
- Molecular weight: 336.48
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 33.29
- LogP: 4.03
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.89

## 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 Ki; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: COc1ccccc1CNC1CCCN[C@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL135022
- Molecule type: Small molecule
- Molecular weight: 296.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 33.29
- LogP: 3.28
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 9.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Transactivation of mouse CAR1 transfected in human HepG2 cells assessed as CYP2B6 expression at 1 to 30 uM after 24 hrs by luciferase reporter gene assay
- Assay organism: Mus musculus
- Assay cell type: HepG2
- Target name: Nuclear receptor subfamily 1 group I member 3
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)NCC[C@]314
- Properties:
- ChEMBL ID: CHEMBL3527426
- Molecule type: Small molecule
- Molecular weight: 301.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 67.79
- LogP: 0.71
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL963
- Preferred name: OXYMORPHONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 301.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70
- LogP: 0.75
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SRC at 5 uM ATP
- Assay organism: Homo sapiens
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1cc2cc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)ccc2cn1
- Properties:
- ChEMBL ID: CHEMBL210390
- Molecule type: Small molecule
- Molecular weight: 409.49
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 102.84
- LogP: 4.31
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 480; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL383264
- Molecule type: Small molecule
- Molecular weight: 394.48
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.82
- LogP: 4.73
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
- Assay organism: Homo sapiens
- Assay cell type: Flp-In-T-REx-293
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc(C3NCCc4c3[nH]c3ccc(Cl)cc43)ccc2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL5178562
- Molecular weight: 399.32
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 37.05
- LogP: 5.64
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.46

## 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 EC50; relation =; value 1318; units nM; pChEMBL 5.88
- type EC50; relation =; value 1318.26; units nM; pChEMBL 5.88

## Query Molecule B
- Canonical SMILES: Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL5187568
- Molecular weight: 316.79
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 68.28
- LogP: 3.24
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP2C9
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCC1(O)CCCCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL387620
- Molecule type: Small molecule
- Molecular weight: 428.84
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 87.14
- LogP: 4.32
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: O=C(NCC1CCOCC1)c1cnc(Nc2cc(Cl)ccc2F)nc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL225464
- Molecule type: Small molecule
- Molecular weight: 432.81
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.14
- LogP: 4.19
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiangiogenic activity in VEGF-165 and bFGF-stimulated chicken embryo chorioallantoic membrane assessed as inhibition of blood vessel formation after 40 hrs by microscopy
- Assay organism: Gallus gallus
- Assay tissue: Chorioallantoic membrane
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1
- Properties:
- ChEMBL ID: CHEMBL276711
- Preferred name: SEMAXANIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 238.29
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 44.89
- LogP: 3.12
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60000; units nM; pChEMBL 4.22

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)CCN2c1nc(C)nc2oc(C)cc12
- Properties:
- ChEMBL ID: CHEMBL3403515
- Molecule type: Small molecule
- Molecular weight: 295.34
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.39
- LogP: 3.54
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NLRP3 inflammasome in human primary glial cells assessed as reduction in LPS-induced IL-1beta release
- Assay organism: Homo sapiens
- Assay cell type: Primary neuron
- Target name: NACHT, LRR and PYD domains-containing protein 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C2CC[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](CN(C)CCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)[C@@H]2CC1
- Properties:
- ChEMBL ID: CHEMBL4798966
- Molecule type: Unknown
- Molecular weight: 561.66
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 146.11
- LogP: 2.27
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@@H]2[C@H]3O[C@@]3(C)CC/C=C(\C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4781244
- Molecule type: Unknown
- Molecular weight: 248.32
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.83
- LogP: 2.76
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Alpha-1B adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN1CCC(COc2nc3scc(C)c3n3cccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL470432
- Molecule type: Small molecule
- Molecular weight: 343.5
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 29.77
- LogP: 4.36
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 144.54; units nM; pChEMBL 6.84

## Query Molecule B
- Canonical SMILES: CCN(CC)c1ccc2cc(-n3cc(C(=O)N4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)nn3)c(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL3582270
- Molecule type: Small molecule
- Molecular weight: 599.65
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 157.97
- LogP: 2.72
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 8.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antioxidant activity assessed as ONOO- scavenging activity
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CC(C)(S)[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL207222
- Molecule type: Small molecule
- Molecular weight: 149.22
- Heavy atoms: 9
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 63.32
- LogP: 0.11
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5200; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: COCO[C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)cc2)CC3=O)O[C@@H]1CO
- Properties:
- ChEMBL ID: CHEMBL3398266
- Molecule type: Small molecule
- Molecular weight: 624.59
- Heavy atoms: 44
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 15
- TPSA: 223.29
- LogP: -0.54
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: activity
- Target name: Hepatocyte
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N[n+]1ccn(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL2311971
- Molecule type: Small molecule
- Molecular weight: 498.91
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 134.09
- LogP: -2.94
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.13

## 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 Drug metabolism; comment Not Active

## Query Molecule B
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC12CCOCC2.Cl
- Properties:
- ChEMBL ID: CHEMBL2431766
- Molecule type: Small molecule
- Molecular weight: 618.96
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.13
- LogP: 4.6
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1