jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human DYNLL1 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Dynein light chain 1, cytoplasmic
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 7.75; units nM; pChEMBL 8.11

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 72 hrs by XTT 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(C)=CCC/C(C)=C/COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1C/C=C(\C)CCC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL1242733
- Molecule type: Small molecule
- Molecular weight: 526.72
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 9.47
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32000; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2oc3cc(OC)cc(O)c3c(=O)c2OC)cc1
- Properties:
- ChEMBL ID: CHEMBL77686
- Molecule type: Small molecule
- Molecular weight: 328.32
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 78.13
- LogP: 3.19
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to 5-DSA labelled 1,2-dimyristoyl-sn-glycero-3-phosphocholine bilayer containing assessed as change in membrane fluidity by electron paramagnetic resonance spectroscopy
- Target name: Lipid bilayer
- Target type: LIPID

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@H]1CC=C(C)CC1
- Properties:
- ChEMBL ID: CHEMBL449062
- Preferred name: D-LIMONENE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 136.24
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 3.31
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.49

## 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: C=C(C)[C@@H]1CC=C(CO)CC1
- Properties:
- ChEMBL ID: CHEMBL236687
- Preferred name: PERILLYL ALCOHOL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 152.24
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 2.28
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SH-SY5Y cells after 48 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: COc1ccc(CCCO)c2cc(CC(C)=O)oc(=O)c12
- Properties:
- ChEMBL ID: CHEMBL3799860
- Molecule type: Small molecule
- Molecular weight: 290.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.74
- LogP: 1.86
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2800; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: CC(=O)Cc1cc2c(CCCO)cc(O)cc2c(=O)o1
- Properties:
- ChEMBL ID: CHEMBL3798699
- Molecule type: Small molecule
- Molecular weight: 276.29
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.74
- LogP: 1.55
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Genotoxicity in Salmonella typhimurium TA1535 at 1.5 to 50000 ug/plate in absence of rat liver S9 fraction by Ames test
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCc1ccc2nc(N3CCC(N[C@H]4CCCC[C@@H]4O)CC3)c(-c3nc(C)no3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL4576339
- Molecule type: Unknown
- Molecular weight: 435.57
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.31
- LogP: 4.02
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.63

## 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: CCc1ccc2nc(N3CCC(N[C@@H](C)C(C)C)CC3)c(-c3nc(C)no3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL4523014
- Molecule type: Unknown
- Molecular weight: 407.56
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 67.08
- LogP: 4.76
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to biotinylated-telomeric G-quadruplex DNA HTG21 at 20 uM by SPR assay
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: O=C(CCN1CCOCC1)Nc1cc(-n2cccn2)c2[nH]c3c(-n4cccn4)cc(NC(=O)CCN4CCOCC4)cc3c2c1
- Properties:
- ChEMBL ID: CHEMBL2031786
- Molecule type: Small molecule
- Molecular weight: 611.71
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 134.57
- LogP: 3.01
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.38
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(CN1CCOCC1)Nc1cc(-n2cccn2)c2[nH]c3c(-n4cccn4)cc(NC(=O)CN4CCOCC4)cc3c2c1
- Properties:
- ChEMBL ID: CHEMBL2031782
- Molecule type: Small molecule
- Molecular weight: 583.65
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 134.57
- LogP: 2.23
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: substrate
- Assay description: TP_TRANSPORTER: uptake in Xenopus laevis oocytes
- Assay organism: Xenopus laevis
- Assay cell type: Oocyte
- Target name: Solute carrier family 22 member 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCC1C[N+]2(CCCC3(C)N=N3)C3CC45c6ccccc6N(C)C4C2CC1C3C5O
- Properties:
- ChEMBL ID: CHEMBL2074767
- Molecule type: Small molecule
- Molecular weight: 407.58
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.19
- LogP: 3.71
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.76
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: substrate 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 substrate [+]

## Query Molecule B
- Canonical SMILES: CC1(CCC[N+]23CCC(CC2)CC3)N=N1
- Properties:
- ChEMBL ID: CHEMBL2074850
- Molecule type: Small molecule
- Molecular weight: 208.33
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 24.72
- LogP: 2.58
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 1
- Fraction Csp3: 1
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human EW-12 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: EW-12
- Target name: EW-12
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
- Properties:
- ChEMBL ID: CHEMBL325041
- Preferred name: BORTEZOMIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 384.25
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.44
- LogP: 0.36
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23.17; units nM; pChEMBL 7.63

## Query Molecule B
- Canonical SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL513909
- Preferred name: BI-2536
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 521.67
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 102.93
- LogP: 3.56
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin substrate substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Cytochrome P450 1B1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL226508
- Molecule type: Small molecule
- Molecular weight: 358.35
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 87.36
- LogP: 3.2
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12
- Properties:
- ChEMBL ID: CHEMBL452751
- Preferred name: PHELLOPTERIN
- Molecule type: Small molecule
- Molecular weight: 300.31
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.81
- LogP: 3.89
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 6.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Pre-emergence herbicidal activity against s-triazine-susceptible Poa annua at 1 kg/ha after 14 days by pot test
- Assay organism: Poa annua
- Target name: Poa annua
- Target type: ORGANISM
- Target organism: Poa annua

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2
- Properties:
- ChEMBL ID: CHEMBL1522462
- Preferred name: LENACIL
- Molecule type: Small molecule
- Molecular weight: 234.3
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.86
- LogP: 1.53
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.8

## 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: CCNc1nc(Cl)nc(NC(C)(C)C#N)n1
- Properties:
- ChEMBL ID: CHEMBL1884229
- Preferred name: CYANAZINE
- Molecule type: Small molecule
- Molecular weight: 240.7
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.52
- LogP: 1.67
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity in human HaCaT cells assessed as reduction in cell viability at 10 nM to 10 uM by Cell-titer-Lumi assay
- Assay organism: Homo sapiens
- Assay cell type: HaCaT
- Target name: HaCaT
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(CNC(=O)CCCCNc5ccc6c(c5)C(=O)N(C5CCC(=O)N(C)C5=O)C6=O)cc4)cc23)c1F
- Properties:
- ChEMBL ID: CHEMBL4449322
- Molecule type: Unknown
- Molecular weight: 853.9
- Heavy atoms: 61
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 207.81
- LogP: 5.53
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.06

## 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: CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(C(=O)CCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)N(C)C5=O)C6=O)CC4)ccc32)c1F
- Properties:
- ChEMBL ID: CHEMBL4440761
- Molecule type: Unknown
- Molecular weight: 1015.11
- Heavy atoms: 72
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 15
- TPSA: 227.8
- LogP: 4.64
- Rotatable bonds: 22
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SNU-449 cells assessed as reduction in cell viability incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SNU-449
- Target name: SNU-449
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)NC(C)(C)C(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5597555
- Molecular weight: 1906.3
- Heavy atoms: 134
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 25
- TPSA: 734.07
- LogP: -6.02
- Rotatable bonds: 55
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5597658
- Molecular weight: 1890.3
- Heavy atoms: 133
- Hydrogen bond donors: 23
- Hydrogen bond acceptors: 24
- TPSA: 713.84
- LogP: -4.99
- Rotatable bonds: 54
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Pseudomonas aeruginosa ATCC 27853
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3
- Properties:
- ChEMBL ID: CHEMBL499256
- Preferred name: RUBUSOSIDE
- Molecule type: Small molecule
- Molecular weight: 642.74
- Heavy atoms: 45
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 13
- TPSA: 215.83
- LogP: -0.76
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.1

## 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: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C3
- Properties:
- ChEMBL ID: CHEMBL430341
- Preferred name: REBAUDIOSIDE A
- Molecule type: Oligosaccharide
- Max clinical phase: 1
- Molecular weight: 967.02
- Heavy atoms: 67
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 23
- TPSA: 374.13
- LogP: -5.11
- Rotatable bonds: 12
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal GST-tagged HDAC7 (518 to 991 residues) expressed in baculovirus infected insect cells using fluorogenic HDAC class2a as substrate measured after 1 to 2 hrs by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(NCc3ccc(C(=O)NO)cn3)c2c(=O)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4443548
- Molecule type: Unknown
- Molecular weight: 562.59
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 175.63
- LogP: 3.74
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 104; units nM; pChEMBL 6.98

## Query Molecule B
- Canonical SMILES: CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(CNC(=O)c3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4464003
- Molecule type: Unknown
- Molecular weight: 589.62
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 179.81
- LogP: 3.66
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to prohibitin in mouse embryonic fibroblasts by Western blot method
- Assay organism: Mus musculus
- Target name: Prohibitin 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc([C@@]23Oc4cc(O[C@@H]5O[C@@H]([C@@H](O)CO)CO[C@H]5OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)NCc2cn(CCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn2)[C@H]3c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3752463
- Molecule type: Small molecule
- Molecular weight: 1150.31
- Heavy atoms: 81
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 20
- TPSA: 303.26
- LogP: 1.98
- Rotatable bonds: 31
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.03

## 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: COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)NCc2cn(CCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn2)[C@H]3c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3753154
- Molecule type: Small molecule
- Molecular weight: 988.17
- Heavy atoms: 70
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 15
- TPSA: 235.11
- LogP: 3.54
- Rotatable bonds: 27
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0