jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Pseudomonas aeruginosa 19D10 tracheal isolates from mechanically ventilated chronic respiratory insufficiency patient
- Assay organism: Pseudomonas aeruginosa
- Assay tissue: Trachea
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL177
- Preferred name: AMIKACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 585.61
- Heavy atoms: 40
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 17
- TPSA: 331.94
- LogP: -8.42
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.11

## 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: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL44354
- Preferred name: CEFTAZIDIME
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 546.59
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 191.22
- LogP: -1.3
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli Seattle ATCC 25922 at 12.5 ug/ml by oxygen consumption assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CCCCCC[C@H](CN1CCC(COc2cccc(C(=O)c3ccc(Cl)cc3)c2)CC1)OC(N)=O
- Properties:
- ChEMBL ID: CHEMBL2046500
- Molecule type: Small molecule
- Molecular weight: 501.07
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.86
- LogP: 6.1
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.27

## 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: CCCCCC[C@@H](CN1CCC(COc2ccc(C(=O)c3ccc(Cl)cc3)c(Cl)c2)CC1)OC(N)=O
- Properties:
- ChEMBL ID: CHEMBL2046517
- Molecule type: Small molecule
- Molecular weight: 535.51
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.86
- LogP: 6.75
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FEN1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Flap endonuclease 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c2cc(Nc3ccccc3)ccc2c(=O)n1O
- Properties:
- ChEMBL ID: CHEMBL3617197
- Molecule type: Small molecule
- Molecular weight: 269.26
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.12
- LogP: 1.67
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2coc3c(=O)n(O)c(=O)[nH]c23)cc1
- Properties:
- ChEMBL ID: CHEMBL182381
- Molecule type: Small molecule
- Molecular weight: 258.23
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.23
- LogP: 1.5
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant Escherichia coli DXR
- Assay organism: Escherichia coli
- Target name: 1-deoxy-D-xylulose 5-phosphate reductoisomerase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli K-12

## Reference Molecule A
- Canonical SMILES: CC(=O)N(O)CCC(c1ccc(Cl)cc1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL206189
- Molecule type: Small molecule
- Molecular weight: 307.67
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 98.07
- LogP: 2.19
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 99; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: COc1ccc(C(CCN(O)C(C)=O)P(=O)(O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL380142
- Molecule type: Small molecule
- Molecular weight: 303.25
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 107.3
- LogP: 1.54
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13C2=O
- Properties:
- ChEMBL ID: CHEMBL205190
- Preferred name: TRIPTONIDE
- Molecule type: Small molecule
- Molecular weight: 358.39
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 80.96
- LogP: 1.31
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL463763
- Preferred name: TRIPTOLIDE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 360.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.12
- LogP: 1.1
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells
- 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: O=C1Nc2cccc(Cl)c2/C1=C\c1cccc(/C=C2/C(=O)Nc3cccc(Cl)c32)n1
- Properties:
- ChEMBL ID: CHEMBL477757
- Molecule type: Small molecule
- Molecular weight: 434.28
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.09
- LogP: 5.37
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL64925
- Preferred name: MG-132
- Molecule type: Protein
- Molecular weight: 475.63
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.6
- LogP: 3.59
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as loss of cell viability 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: COc1cc(C=C(C(=O)/C=C/c2ccc(O)c(OC)c2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL428441
- Molecule type: Small molecule
- Molecular weight: 502.52
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 122.52
- LogP: 4.78
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL140
- Preferred name: CURCUMIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.37
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: HCMV Polymerase Scintillation Proximity Assay: The assay conditions are the following: 10 mM HEPES pH 7.5, 25 mM KCl, 7.5 mM NaCl, 5 mM MgCl2, 0.2 mg BSA/mL, 1 mM TCEP, 1.5% glycerol, 2 μM dTTP, 90 nM 3H-dTTP (minor variations in concentration are possible due to specific activity of stock), 26 nM Poly(dA)/190 nM BioTEG-dT19; 5% DMSO. The assay volume is 30 μL. Each reagent is added at a 3× conc.: 10 μL a+10 μL b+10 μL c; a: compound diluted in 10 mM Hepes pH 7.5, 25 mM KCl, 5 mM MgCl2, 1 mM TCEP with 15% DMSO; b: enzyme (GST-UL54) in 10 mM Hepes pH 7.5, 25 mM KCl, 5 mM MgCl2, 22.5 mM NaCl, 4.5% Glycerol, 0.6 mg BSA/mL, 1 mM TCEP w/o DMSO (1 nM GST-UL54 is present in the assay); c: substrate in 10 mM Hepes pH 7.5, 25 mM KCl, 5 mM MgCl2, 1 mM TCEP, 6 μM dTTP, 270 nM 3H-dTTP, 78 nM Poly(dA)/570 nM BioTEG-dT19 w/o DMSO. To perform the assay, 10 μL enzyme solution is added to columns 2-12 and 14-24. The enzyme is substituted by the blank solution (b solution without enzyme) for columns 1 and 13 (blanks). The plate is centrifuged at 200×g for 30 sec. 10 μL of substrate solution is added to each well. The plate is centrifuged at 200×g for 30 sec. The plates are incubated at 37 °C. for 40 min. To stop the reaction, 25 μL of SPA beads (5 mg/mL in 0.5 M EDTA) are added and mixed by pipetting up and down. The plates are incubated at RT for at least 15 min. 35 μL of 5 M CsCl is added to the bottom of each well. TopSeal is applied to the plate and the plate is incubated at RT for at least 90 min prior to reading. The signal is read on TopCount plate reader (Perkin-Elmer) or equivalent.
- Target name: DNA polymerase catalytic subunit
- Target type: SINGLE PROTEIN
- Target organism: Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)

## Reference Molecule A
- Canonical SMILES: CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)cc3cccnc32)C1
- Properties:
- ChEMBL ID: CHEMBL3960026
- Molecule type: Small molecule
- Molecular weight: 506.91
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 84.3
- LogP: 3.87
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38000; units nM; pChEMBL 4.42; comment 389695

## Query Molecule B
- Canonical SMILES: CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)c(Cl)c3)cc3cccnc32)C1
- Properties:
- ChEMBL ID: CHEMBL3952508
- Molecule type: Small molecule
- Molecular weight: 473.36
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 84.3
- LogP: 3.5
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antistress activity in Swiss albino mouse assessed as reversal of immobilization stress-induced decrease in frequency of rearing at 5 mg/kg, ip administered 60 mins before stress induction measured after 10 mins by open field test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1[C@H]2[C@@H](c3ccccc3)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1947006
- Molecule type: Small molecule
- Molecular weight: 420.47
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.85
- LogP: 4.89
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.44

## 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: O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2)C(=O)N1c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1947007
- Molecule type: Small molecule
- Molecular weight: 420.47
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.85
- LogP: 4.89
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of tRNA 2&apos;-phosphotransferase (TPT1): fluorescence polarization-based biochemical high throughput dose response assay to identify inhibitors of RNAse T1. (Class of assay: confirmatory) [Related pubchem assays: 1963 (Summary AID.), 1962 (Primary screen (TPT1 inhibitors).), 2153 (Counterscreen (RNase inhibitors).), 2149 (Confirmation screen (TPT1 inhibitors).)]
- Assay organism: Aspergillus oryzae
- Target name: Guanyl-specific ribonuclease T1
- Target type: SINGLE PROTEIN
- Target organism: Aspergillus oryzae (strain ATCC 42149 / RIB 40)

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cl)cc1C(=O)Nc1cccc(-c2ccc3nncn3n2)c1
- Properties:
- ChEMBL ID: CHEMBL1464805
- Molecule type: Small molecule
- Molecular weight: 379.81
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.41
- LogP: 3.71
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7177; units nM; pChEMBL 5.14; comment Active

## Query Molecule B
- Canonical SMILES: CCN1CCN(c2cc(N3CCN(C(=O)c4ccco4)CC3)c3c4c(onc24)-c2ccccc2C3=O)CC1
- Properties:
- ChEMBL ID: CHEMBL1517227
- Molecule type: Small molecule
- Molecular weight: 511.58
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 86.27
- LogP: 3.74
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
- Assay organism: Rattus norvegicus
- Target name: Dual specificity protein phosphatase 6
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O)C1Nc2c(O)cccc2C2C=CCC12
- Properties:
- ChEMBL ID: CHEMBL1527520
- Molecule type: Small molecule
- Molecular weight: 231.25
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.56
- LogP: 1.93
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation >; value 10000; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: NC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCCCC4
- Properties:
- ChEMBL ID: CHEMBL1364583
- Molecule type: Small molecule
- Molecular weight: 425.54
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.28
- LogP: 2.94
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Eurotium repens at 50 ug/disk
- Assay organism: Aspergillus pseudoglaucus
- Target name: Aspergillus pseudoglaucus
- Target type: ORGANISM
- Target organism: Aspergillus pseudoglaucus

## Reference Molecule A
- Canonical SMILES: C=C1C[C@H](O)[C@H](Br)C(C)(C)[C@@]12CC[C@](C)(Br)[C@@H](Cl)C2
- Properties:
- ChEMBL ID: CHEMBL522562
- Molecule type: Small molecule
- Molecular weight: 414.61
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 5.03
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.44

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: C=C1C[C@@H](O)[C@@H](Br)C(C)(C)[C@]12CC[C@](C)(Cl)[C@@H](Br)C2
- Properties:
- ChEMBL ID: CHEMBL449617
- Preferred name: CARTILAGINEOL
- Molecule type: Small molecule
- Molecular weight: 414.61
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 5.03
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human SH-SY5Y cells at 100 uM incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc2c3c(cccc13)C(=O)N(CCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CN)C2=O
- Properties:
- ChEMBL ID: CHEMBL5612667
- Molecular weight: 870.97
- Heavy atoms: 63
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 13
- TPSA: 338.61
- LogP: -2.16
- Rotatable bonds: 24
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc2c3c(cccc13)C(=O)N(CCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)CN)C2=O
- Properties:
- ChEMBL ID: CHEMBL5614048
- Molecular weight: 790.88
- Heavy atoms: 57
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 12
- TPSA: 309.93
- LogP: -2.49
- Rotatable bonds: 22
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV subtype 1b infected in human HuH-7-Luc/Neo-ET cells by luciferase replicon-reporter gene assay
- Assay organism: Hepacivirus hominis
- Assay cell type: HuH-7-Luc/Neo-ET
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCC(=O)Oc1ccc(COP(=O)(OCc2ccc(OC(=O)CCCCCCCCC)cc2)OP(=O)([O-])O[C@@H](C)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(O)[C@@H]2O)cc1.CCCC[N+](CCCC)(CCCC)CCCC
- Properties:
- ChEMBL ID: CHEMBL4752024
- Molecule type: Unknown
- Molecular weight: 1194.43
- Heavy atoms: 82
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 16
- TPSA: 251.27
- LogP: 13.07
- Rotatable bonds: 42
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.02

## 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 EC50; relation =; value 25300; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: CCCCCCCCCC(=O)Oc1ccc(COP(=O)(OCc2ccc(OC(=O)CCCCCCCCC)cc2)OP(=O)([O-])O[C@H](C)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(O)[C@@H]2O)cc1.CCCC[N+](CCCC)(CCCC)CCCC
- Properties:
- ChEMBL ID: CHEMBL4754036
- Molecule type: Unknown
- Molecular weight: 1194.43
- Heavy atoms: 82
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 16
- TPSA: 251.27
- LogP: 13.07
- Rotatable bonds: 42
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.58