jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Chaperone activity at beta-galactosidase p.H281Y mutant in Zurich2 fibroblasts derived from GM1-gangliosidosis patient assessed as increase in enzyme activity using 4-methylumbelliferyl beta-D-galactopyranoside as substrate preincubated for 2 days followed by substrate addition and measured after 2 hrs by fluorescence analysis
- Assay organism: Homo sapiens
- Target name: Beta-galactosidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
- Properties:
- ChEMBL ID: CHEMBL4288931
- Molecule type: Small molecule
- Molecular weight: 273.42
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: 1.43
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.48

## 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 ED50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
- Properties:
- ChEMBL ID: CHEMBL4085739
- Molecule type: Small molecule
- Molecular weight: 217.31
- Heavy atoms: 15
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: -0.13
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of angiotensin converting enzyme isolated from rat lung.
- Target name: Angiotensin-converting enzyme
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CS[C@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL71746
- Molecule type: Small molecule
- Molecular weight: 430.55
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.71
- LogP: 2.37
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 73; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: C[C@@H]1SCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL71496
- Molecule type: Small molecule
- Molecular weight: 382.51
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.71
- LogP: 1.41
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Flag-tagged human PRMT5/his-tagged MEP50 (unknown origin) expressed in baculovirus expression system using H4 as substrate assessed as apparent inhibition constant preincubated for 60 mins followed by substrate addition and measured after 30 mins by Cheng-Prusoff plot analysis
- Assay organism: Homo sapiens
- Target name: PRMT5/MEP50 complex
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
- Properties:
- ChEMBL ID: CHEMBL4466233
- Preferred name: PEMRAMETOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 452.56
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 110.69
- LogP: 1.05
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3.1; units nM; pChEMBL 8.51

## Query Molecule B
- Canonical SMILES: O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(NC2CCC2)c1
- Properties:
- ChEMBL ID: CHEMBL4542380
- Molecule type: Unknown
- Molecular weight: 380.49
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 77.49
- LogP: 2.19
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 8.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Jurkat cells assessed as reduction in cell growth incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CCn1ccc2c3c(=O)cc(-c4ccccc4)[nH]c3ccc21
- Properties:
- ChEMBL ID: CHEMBL3623611
- Molecule type: Small molecule
- Molecular weight: 360.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.09
- LogP: 4.1
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.55

## 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 IC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccccc2)[nH]c2ccc3c(ccn3CC3CC3)c12
- Properties:
- ChEMBL ID: CHEMBL393477
- Molecule type: Small molecule
- Molecular weight: 314.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.79
- LogP: 4.56
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Beta-Lactamase inhibitory activity against representative class A (TEM-1) serine enzyme
- Target name: Beta-lactamase TEM
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL416561
- Molecule type: Small molecule
- Molecular weight: 263.27
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 111.98
- LogP: -1.58
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 650; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
- Properties:
- ChEMBL ID: CHEMBL1439
- Preferred name: TAZOBACTAM SODIUM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 322.28
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 125.29
- LogP: -5.85
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 6.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human MCF7 cells after 4 days by MTT assay in presence of 10% fetal bovine serum
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)OCC[C@]1(C)[C@@H]([C@H](C)/C=C/C(C)C)CC[C@H]1C1=C[C@H](O)[C@H]2C[C@@H](O)CC[C@]2(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL559866
- Molecule type: Small molecule
- Molecular weight: 460.66
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 4.86
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7600; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: CCC(C)/C=C/[C@@H](C)[C@H]1CC[C@@H](C2=C[C@H](O)[C@H]3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCOC(C)=O
- Properties:
- ChEMBL ID: CHEMBL555868
- Molecule type: Small molecule
- Molecular weight: 474.68
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 5.25
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in C57/Bl6 mouse CD4+ T cells assessed as inhibition of anti-CD3/anti-CD28 antibody-stimulated INFgamma production after 18 hrs by ELISA
- Assay organism: Mus musculus
- Assay cell type: T-cell
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Nc1nc(SCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL577046
- Molecule type: Small molecule
- Molecular weight: 489.49
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 186.07
- LogP: 1.2
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5700; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: Nc1nc(SCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL568023
- Molecule type: Small molecule
- Molecular weight: 409.51
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 139.54
- LogP: 1.08
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human KBVIN cells at 20 ug/ml after 3 days by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: KBVIN
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCC1=C(O)c2c(oc(-c3cccc4c3oc3ccccc34)cc2=O)C(CC)(CC)C1=O
- Properties:
- ChEMBL ID: CHEMBL1689502
- Molecule type: Small molecule
- Molecular weight: 428.48
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.65
- LogP: 6.53
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.4

## 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: CCC1=C(O)c2c(oc(-c3ccc4c(c3)c3ccccc3n4CC)cc2=O)C(CC)(CC)C1=O
- Properties:
- ChEMBL ID: CHEMBL1689503
- Molecule type: Small molecule
- Molecular weight: 455.55
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.44
- LogP: 6.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ER alpha receptor expression measured after 18 to 22 hrs by immunofluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
- Properties:
- ChEMBL ID: CHEMBL4447306
- Molecule type: Unknown
- Molecular weight: 456.51
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 56.33
- LogP: 5.8
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.26; units nM; pChEMBL 8.9

## Query Molecule B
- Canonical SMILES: CC(C)(F)CN1[C@@H]2C=CC[C@@]1(c1c(F)cc(/C=C/C(=O)O)cc1F)c1[nH]c3ccccc3c1C2
- Properties:
- ChEMBL ID: CHEMBL4587197
- Molecule type: Unknown
- Molecular weight: 466.5
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 56.33
- LogP: 5.72
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 8.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 co-expressed in baculovirus expression system using Ac-Arg-Gly-Lys(Ac) as substrate measured after 60 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncc(-c2ccc(C(C(=O)NO)c3ccccc3F)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL4437833
- Molecule type: Unknown
- Molecular weight: 337.35
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.11
- LogP: 3.23
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25100; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: O=C(NO)C(c1ccc(-c2ncc(C(F)(F)F)cn2)cc1)c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL4456445
- Molecule type: Unknown
- Molecular weight: 391.32
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.11
- LogP: 3.94
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of horse serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman method
- Assay organism: Equus caballus
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: CCOc1cc(=O)oc2cc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
- Properties:
- ChEMBL ID: CHEMBL3417297
- Molecule type: Small molecule
- Molecular weight: 556.71
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 80.07
- LogP: 5.12
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 86.59; units nM; pChEMBL 7.06

## Query Molecule B
- Canonical SMILES: O=c1ccc2ccc(OCCCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1
- Properties:
- ChEMBL ID: CHEMBL3417310
- Molecule type: Small molecule
- Molecular weight: 526.68
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 70.84
- LogP: 5.11
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: TGI
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human DOHH2 cells xenografted in mouse tumor model assessed as tumor growth inhibition at 10 mg/kg, ip administered Q7d for 3 weeks
- Assay organism: Homo sapiens
- Assay cell type: DOHH-2
- Target name: DOHH-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL2071202
- Molecule type: Small molecule
- Molecular weight: 359.82
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.75
- LogP: 1.69
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.7

## 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 TGI; comment Active

## Query Molecule B
- Canonical SMILES: Cn1cc(Nc2ncc(Br)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL2071201
- Molecule type: Small molecule
- Molecular weight: 404.27
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.75
- LogP: 1.8
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Diameter of inhibition zone
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was tested for the antifungal activity against Candida albicans (IFO1594) at a concentration of 0.1 ug/disk; zone of inhibition was measured after 48 h incubation; NE denotes not effective
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CO\C=C(C(=O)OC)/C(C)=C(\C=C\c1cccc2ccccc12)OC
- Properties:
- ChEMBL ID: CHEMBL424614
- Molecule type: Small molecule
- Molecular weight: 338.4
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 4.48
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.34

## 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 Diameter of inhibition zone; comment Not Active

## Query Molecule B
- Canonical SMILES: C=CC(C)(C)O[C@H]1COc2ccc(/C=C/C(OC)=C(C)\C(=C/OC)C(=O)OC)cc2OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL91889
- Molecule type: Small molecule
- Molecular weight: 472.58
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 72.45
- LogP: 5.22
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Photocytotoxicity against human HeLa cells assessed as reduction in cell survival irradiated with 1.5 J/cm2 UV-light for 5 mins measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cn2c(C(N)=O)cc3c2-c2nc(N)ncc2CCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL3959921
- Molecule type: Small molecule
- Molecular weight: 363.42
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.05
- LogP: 2.17
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1140; units nM; pChEMBL 5.94

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cc2c(n1C)-c1nc(NC3CCCCC3)ncc1CCC2
- Properties:
- ChEMBL ID: CHEMBL3916489
- Molecule type: Small molecule
- Molecular weight: 368.48
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.04
- LogP: 3.89
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as growth inhibition 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=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44050; units nM; pChEMBL 4.36

## Query Molecule B
- Canonical SMILES: C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL4299571
- Molecule type: Small molecule
- Molecular weight: 740.93
- Heavy atoms: 52
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 13
- TPSA: 196.99
- LogP: 1.44
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.01

Answer: 5.08