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: Inhibition of 17beta-HSD1 expressed in HEK 293 cells assessed as conversion of [14C]estrone to [14C]estradiol
- Assay cell type: HEK293
- Target name: 17-beta-hydroxysteroid dehydrogenase type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](CCCCCCCCCC(=O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL372560
- Molecule type: Small molecule
- Molecular weight: 691.87
- Heavy atoms: 50
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 186.07
- LogP: 4.93
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O
- Properties:
- ChEMBL ID: CHEMBL1405
- Preferred name: ESTRONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 270.37
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 3.82
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at AR (unknown origin) expressed in African green monkey COS7 cells at 7.5 uM after 24 hrs by dual luciferase reporter gene assay
- Assay organism: Homo sapiens
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(CCCN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL4099982
- Molecule type: Small molecule
- Molecular weight: 590.52
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 99.24
- LogP: 4.87
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.24

## 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: c1ccc(N2CCN(CCCN3CCN(c4ccccn4)CC3)CC2)nc1
- Properties:
- ChEMBL ID: CHEMBL4059948
- Molecule type: Small molecule
- Molecular weight: 366.51
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 38.74
- LogP: 1.81
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Candida albicans glucosamine-6P synthase by Elson-Morgan method
- Assay organism: Candida albicans
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL396380
- Molecule type: Small molecule
- Molecular weight: 261.17
- Heavy atoms: 16
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 173.7
- LogP: -3.5
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 35000; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: CCCCN(CCCC)[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL248535
- Molecule type: Small molecule
- Molecular weight: 373.38
- Heavy atoms: 24
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 150.92
- LogP: -0.56
- Rotatable bonds: 14
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity was determined against Angiotensin II receptor, type 1
- Target name: Type-1 angiotensin II receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSS[C@@H]2C[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)O)N(C2)C(=O)[C@@H](Cc2c[nH]cn2)NC1=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL406170
- Molecule type: Protein
- Molecular weight: 1022.22
- Heavy atoms: 71
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 14
- TPSA: 357.55
- LogP: -1.57
- Rotatable bonds: 23
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.02

## 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 Kd; relation =; value 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL266899
- Molecule type: Protein
- Molecular weight: 988.16
- Heavy atoms: 71
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 12
- TPSA: 357.55
- LogP: -1.29
- Rotatable bonds: 27
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 9.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity in human MDA-MB-231 cells assessed as intracellular malonyldialdehyde level at 5 umol/L after 24 hrs by spectrofluorimetry
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## 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: COc1cc(/C=C/C(=O)OCC(=O)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)ccc1O.Cl
- Properties:
- ChEMBL ID: CHEMBL2425162
- Molecule type: Small molecule
- Molecular weight: 756.16
- Heavy atoms: 53
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 15
- TPSA: 241.6
- LogP: 2.4
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor expressed in HEK293T cells after 60 mins by scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: Sphingosine 1-phosphate receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(C(=O)CCc2ccc(-c3ccccc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1090796
- Molecule type: Small molecule
- Molecular weight: 482.47
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 138.95
- LogP: 3.93
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3800; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1
- Properties:
- ChEMBL ID: CHEMBL1093823
- Molecule type: Small molecule
- Molecular weight: 547.47
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 130.69
- LogP: 5.62
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse Hepa-1c1c7 cells assessed as cell viability
- Assay organism: Mus musculus
- Assay cell type: Hepa-1c1c7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL129795
- Preferred name: ISOLIQUIRITIGENIN
- Molecule type: Small molecule
- Molecular weight: 256.26
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 77.76
- LogP: 2.7
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19600; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: C[S+]([O-])CCCCN=C=S
- Properties:
- ChEMBL ID: CHEMBL48802
- Preferred name: SULFORAPHANE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 177.29
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.42
- LogP: 1.25
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.02

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibitory potency against NTR-Transfected (nitroreductase) human ovarian cell line known as SKOV3-NTR neo cell line
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCN1CCOCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CC1
- Properties:
- ChEMBL ID: CHEMBL112527
- Molecule type: Small molecule
- Molecular weight: 365.35
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 130.86
- LogP: 0.39
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: O=C(NCCN1CCOCC1)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL321399
- Molecule type: Small molecule
- Molecular weight: 365.35
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 130.86
- LogP: 0.39
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of porcine kidney aminopeptidase N
- Assay organism: Sus scrofa
- Assay tissue: Kidney
- Target name: Aminopeptidase N
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: NC(=O)N1N=C(c2ccccc2)CC1c1ccccc1OCC(=O)NO
- Properties:
- ChEMBL ID: CHEMBL5276607
- Molecular weight: 354.37
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 117.25
- LogP: 1.8
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL29292
- Preferred name: UBENIMEX
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 308.38
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 112.65
- LogP: 0.53
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC10 (unknown origin) by fluorescence based analysis
- Assay organism: Homo sapiens
- Target name: Polyamine deacetylase HDAC10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1
- Properties:
- ChEMBL ID: CHEMBL3622533
- Preferred name: FIMEPINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 508.56
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 138.72
- LogP: 2.14
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.8; units nM; pChEMBL 8.55

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]7-HO-PIPAT from human D3R expressed in HEK cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3323665
- Molecule type: Small molecule
- Molecular weight: 372.49
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 85.35
- LogP: 3.11
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 149; units nM; pChEMBL 6.83

## Query Molecule B
- Canonical SMILES: CCc1cccc([C@H]2CCC[C@H]2NC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
- Properties:
- ChEMBL ID: CHEMBL3323663
- Molecule type: Small molecule
- Molecular weight: 398.53
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 85.35
- LogP: 3.82
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at rat 5HT2A receptor expressed in mouse NIH3T3 cells assessed as stimulation of inositol phosphate accumulation
- Assay organism: Rattus norvegicus
- Assay cell type: NIH3T3
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(N)Cc1c2c(c(Br)c3c1OCCC3)OCCC2
- Properties:
- ChEMBL ID: CHEMBL482702
- Molecule type: Small molecule
- Molecular weight: 326.23
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 44.48
- LogP: 2.99
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 258; units nM; pChEMBL 6.59

## Query Molecule B
- Canonical SMILES: CC(N)Cc1c2c(c(Br)c3c1OCC3)OCCC2
- Properties:
- ChEMBL ID: CHEMBL519145
- Molecule type: Small molecule
- Molecular weight: 312.21
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 44.48
- LogP: 2.6
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Spike glycoprotein
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5088335
- Molecule type: Unknown
- Molecular weight: 4057.62
- Heavy atoms: 285
- Hydrogen bond donors: 57
- Hydrogen bond acceptors: 55
- TPSA: 1758.94
- LogP: -15.98
- Rotatable bonds: 130
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC1=O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5094996
- Molecule type: Unknown
- Molecular weight: 4072.63
- Heavy atoms: 286
- Hydrogen bond donors: 58
- Hydrogen bond acceptors: 56
- TPSA: 1784.96
- LogP: -16.9
- Rotatable bonds: 132
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine brain tubulin polymerization preincubated for 15 mins followed by GTP addition measured after 20 mins by spectrophotometric analysis
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCn1ccc2cc3c(=O)cc(-c4ccccc4)[nH]c3cc21
- Properties:
- ChEMBL ID: CHEMBL4167349
- Molecule type: Small molecule
- Molecular weight: 288.35
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.79
- LogP: 4.17
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6200; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: CCn1ccc2c3c(=O)cc(-c4ccc5c(c4)CCCC5)[nH]c3ccc21
- Properties:
- ChEMBL ID: CHEMBL4162100
- Molecule type: Small molecule
- Molecular weight: 342.44
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.79
- LogP: 5.05
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.96