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: DNA damaging activity against DNA repair-deficient Saccharomyces cerevisiae W303-1A RS188N mutant assessed as drug concentration required to produce 12 mm zone of inhibition up to 800 ug/well by agar diffusion assay
- Assay organism: Saccharomyces cerevisiae
- Target name: Saccharomyces cerevisiae
- Target type: ORGANISM
- Target organism: Saccharomyces cerevisiae

## Reference Molecule A
- Canonical SMILES: C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)[C@@H](O)C[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL109317
- Preferred name: GITOXIN
- Molecule type: Small molecule
- Molecular weight: 780.95
- Heavy atoms: 55
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 14
- TPSA: 203.06
- LogP: 2.22
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.16

## 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: CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL447086
- Preferred name: STROPHANTHIN
- Molecule type: Small molecule
- Molecular weight: 872.96
- Heavy atoms: 61
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 19
- TPSA: 290.05
- LogP: -1.92
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonistic activity towards Opioid receptor mu 1 was determined in [35S]GTP-gamma-S, binding assay in guinea pig caudate; g = not active as an agonist
- Assay organism: Cavia porcellus
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL567175
- Preferred name: NALTRINDOLE
- Molecule type: Small molecule
- Molecular weight: 414.51
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 68.72
- LogP: 3.57
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.6

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL610261
- Molecule type: Small molecule
- Molecular weight: 487
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 65.82
- LogP: 4.81
- Rotatable bonds: 3
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/N=C3\C(=O)Nc4ccc(Br)cc43)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3617195
- Molecule type: Small molecule
- Molecular weight: 510.48
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.05
- LogP: 5.87
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16220; units nM; pChEMBL 4.79

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/Nc3ccccc3)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3617188
- Molecule type: Small molecule
- Molecular weight: 378.56
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 44.62
- LogP: 5.78
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Photosensitizing activity in mouse Colon 26 assessed as cell viability at 0.06 uM after 24 hrs followed by illumination with 665 nm laser light and 48 hrs incubation in dark by MTT assay in presence of serum
- Assay organism: Mus musculus
- Assay cell type: Colon 26
- Target name: Colon 26
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6C(C)OCc1cccc(I)c1)c(C)c5C(=O)C4)[C@@H](CCC(=O)O)[C@@H]3C
- Properties:
- ChEMBL ID: CHEMBL2158211
- Molecule type: Small molecule
- Molecular weight: 768.7
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 120.96
- LogP: 9.13
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.15

## 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@H]1c2cc3[nH]c4c(c5nc(cc6[nH]c(cc(n2)[C@@H]1C)c(C(C)OCc1cccc(I)c1)c6C)C(C)=C5CCC(=O)O)CC(=O)c4c3C
- Properties:
- ChEMBL ID: CHEMBL2158209
- Molecule type: Small molecule
- Molecular weight: 768.7
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 120.96
- LogP: 9.65
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 24 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: CC(=O)O[C@H]1CC(C)(C)C[C@@H]2[C@]13CO[C@@]21CC[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)[C@@H]4CC[C@@]2(C)[C@]1(C)C[C@H]3O
- Properties:
- ChEMBL ID: CHEMBL2420029
- Molecule type: Unknown
- Molecular weight: 1121.27
- Heavy atoms: 78
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 24
- TPSA: 372.36
- LogP: -2.56
- Rotatable bonds: 12
- Ring count: 10
- Formal charge: 0
- Fraction Csp3: 0.98
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2330; units nM; pChEMBL 5.63

## Query Molecule B
- Canonical SMILES: CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1
- Properties:
- ChEMBL ID: CHEMBL2420028
- Molecule type: Unknown
- Molecular weight: 1063.24
- Heavy atoms: 74
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 22
- TPSA: 346.06
- LogP: -2.1
- Rotatable bonds: 11
- Ring count: 10
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human H1299 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1299
- Target name: NCI-H1299
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c2c(O)cccc2oc2cc(NS(=O)(=O)c3cccc4ccccc34)c(O)c(O)c12
- Properties:
- ChEMBL ID: CHEMBL4227402
- Molecule type: Small molecule
- Molecular weight: 449.44
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 137.07
- LogP: 4.02
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23200; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: O=c1c2c(O)cccc2oc2cc(NS(=O)(=O)c3ccc4ccccc4c3)c(O)c(O)c12
- Properties:
- ChEMBL ID: CHEMBL4226661
- Molecule type: Small molecule
- Molecular weight: 449.44
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 137.07
- LogP: 4.02
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus cereus assessed as diameter of inhibition zone at 1 mg/ml incubated for 24 hrs by agar well diffusion assay
- Assay organism: Bacillus cereus
- Target name: Bacillus cereus
- Target type: ORGANISM
- Target organism: Bacillus cereus

## Reference Molecule A
- Canonical SMILES: CCc1ccc(-n2cc(COc3ccc([N+](=O)[O-])cc3/C=N/NC(=O)c3ccncc3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4794856
- Molecule type: Unknown
- Molecular weight: 471.48
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 137.43
- LogP: 3.48
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.22

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(N/N=C/c1cc([N+](=O)[O-])ccc1OCc1cn(-c2ccc(Br)cc2)nn1)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL4747988
- Molecule type: Unknown
- Molecular weight: 522.32
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 137.43
- LogP: 3.68
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
- Assay organism: Homo sapiens
- Target name: Programmed cell death protein 1/Programmed cell death 1 ligand 1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(CN[C@H](CO)C(=O)O)c(OCc2cncc(C#N)c2)cc1NCc1cccc(-c2ccc3c(c2)OCCO3)c1C
- Properties:
- ChEMBL ID: CHEMBL4786708
- Molecule type: Unknown
- Molecular weight: 594.67
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 145.96
- LogP: 4.73
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44; units nM; pChEMBL 7.36

## Query Molecule B
- Canonical SMILES: Cc1cc(CN[C@H](CCO)C(=O)O)c(OCc2cncc(C#N)c2)cc1NCc1cccc(-c2ccccc2)c1C
- Properties:
- ChEMBL ID: CHEMBL4794520
- Molecule type: Unknown
- Molecular weight: 550.66
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 127.5
- LogP: 5.35
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human topoisomerase 1-mediated supercoiled pUC19 DNA relaxation at 1 to 50 uM after 45 mins by agarose gel electrophoresis
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.Cl.c1ccc(-c2nc3ccc(C4=NCCN4)cc3s2)c(-c2nc3ccc(C4=NCCN4)cc3s2)c1
- Properties:
- ChEMBL ID: CHEMBL3216344
- Molecule type: Small molecule
- Molecular weight: 553.54
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 74.56
- LogP: 5.78
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.3

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Cl.Cl.c1cc2nc(-c3ccc(-c4nc5ccc(C6=NCCN6)cc5s4)cc3)sc2cc1C1=NCCN1
- Properties:
- ChEMBL ID: CHEMBL3215917
- Molecule type: Small molecule
- Molecular weight: 553.54
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 74.56
- LogP: 5.78
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against antibiotic-susceptible Staphylococcus aureus ATCC 25923 assessed as inhibition of biofilm formation on plastic coverslips at 0.5 times of MIC measured after 24 hrs by electron microscopy
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(-n2cc(CNc3cc(Br)cc(C(F)(F)F)c3)c(-c3ccc(F)c(F)c3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5433743
- Molecular weight: 552.3
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.15
- LogP: 6.91
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.26

## 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: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL262777
- Preferred name: VANCOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1449.27
- Heavy atoms: 101
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 25
- TPSA: 530.49
- LogP: 0.11
- Rotatable bonds: 13
- Ring count: 12
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of PI3K/Akt signalling pathway in STZ-induced rat INS-1 832/13 cells assessed as decrease in Bim mRNA expression at 5 to 20 uM after 24 hrs by RT-PCR analysis
- Assay organism: Rattus norvegicus
- Assay cell type: INS-1 832/13
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCNCC1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
- Properties:
- ChEMBL ID: CHEMBL4740109
- Molecule type: Unknown
- Molecular weight: 335.5
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 20.2
- LogP: 4.19
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.9

## 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@@]12C=C(CO)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
- Properties:
- ChEMBL ID: CHEMBL4646903
- Molecule type: Unknown
- Molecular weight: 308.43
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 28.4
- LogP: 3.58
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC in human HeLa cell nuclear extract using acetylated lysine side chain of histone as substrate measured after 30 mins by fluorometric assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1cccn(CCCc2ccc(C(F)(F)F)cc2)c1=O)NO
- Properties:
- ChEMBL ID: CHEMBL4086157
- Molecule type: Small molecule
- Molecular weight: 366.34
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.33
- LogP: 3.02
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of biofilm formation in Staphylococcus aureus ATCC 25923 assessed as downregulation of hld gene at MIC incubated for 1 hr by qRT-PCR
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4572541
- Molecule type: Unknown
- Molecular weight: 2406.15
- Heavy atoms: 171
- Hydrogen bond donors: 36
- Hydrogen bond acceptors: 30
- TPSA: 951.88
- LogP: -2.6
- Rotatable bonds: 91
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.02

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)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@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4527566
- Molecule type: Unknown
- Molecular weight: 2559.11
- Heavy atoms: 181
- Hydrogen bond donors: 41
- Hydrogen bond acceptors: 37
- TPSA: 1140.8
- LogP: -10.28
- Rotatable bonds: 96
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human LNCAP cells assessed as growth inhibition at 2 to 20 uM after 144 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@]1(CS(=O)(=O)c2ccc(F)cc2)NC(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
- Properties:
- ChEMBL ID: CHEMBL2204913
- Molecule type: Small molecule
- Molecular weight: 455.39
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 107.34
- LogP: 3
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.43

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: C[C@@](N)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL2204911
- Molecule type: Small molecule
- Molecular weight: 429.4
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.05
- LogP: 2.85
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1