jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MESSA cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MES-SA
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1c2cc(OCCN(C)C)ccc2nc2c1c1ccccc1n2CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL2086416
- Molecule type: Small molecule
- Molecular weight: 390.53
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 33.53
- LogP: 4.15
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: Cc1c2c3ccccc3nc-2n(C)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL119892
- Molecule type: Small molecule
- Molecular weight: 246.31
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 4.14
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 6.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Staphylococcus aureus up to 64 ug/mL by broth microdilution susceptibility assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC(C)Cc1ncc(-c2c[nH]c3ccccc23)o1
- Properties:
- ChEMBL ID: CHEMBL464484
- Preferred name: LABRADORIN 1
- Molecule type: Small molecule
- Molecular weight: 240.31
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.82
- LogP: 4.02
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.75

## 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: CCCCCc1ncc(-c2c[nH]c3ccccc23)o1
- Properties:
- ChEMBL ID: CHEMBL450736
- Preferred name: LABRADORIN 2
- Molecule type: Small molecule
- Molecular weight: 254.33
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.82
- LogP: 4.56
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-parasitic activity against Trypanosoma cruzi
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: CC1=CC(=O)c2c(ccc(I)c2O)C1=O
- Properties:
- ChEMBL ID: CHEMBL4162297
- Molecule type: Small molecule
- Molecular weight: 314.08
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 2.32
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: O=C1C(=O)c2ccccc2C2=C1CC(Cn1cc(C3=CCCCC3)nn1)O2
- Properties:
- ChEMBL ID: CHEMBL3952951
- Molecule type: Small molecule
- Molecular weight: 361.4
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 74.08
- LogP: 3.2
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis C virus by cell based replicon assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: N#Cc1c(O)nsc1Nc1ccc(I)cc1
- Properties:
- ChEMBL ID: CHEMBL231406
- Molecule type: Small molecule
- Molecular weight: 343.15
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.94
- LogP: 3.07
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: N#Cc1c(O)nsc1Nc1cc(F)cc(F)c1
- Properties:
- ChEMBL ID: CHEMBL230452
- Molecule type: Small molecule
- Molecular weight: 253.23
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.94
- LogP: 2.74
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HCC827 cells harboring EGFR del E746-A750 mutant after 72 hrs by flow cytometry assay
- Assay organism: Homo sapiens
- Assay cell type: HCC827
- Target name: HCC827
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
- Properties:
- ChEMBL ID: CHEMBL2029436
- Molecule type: Small molecule
- Molecular weight: 590.69
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.17
- LogP: 5.38
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- 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: C=CC(=O)Nc1cccc(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
- Properties:
- ChEMBL ID: CHEMBL2029438
- Molecule type: Small molecule
- Molecular weight: 604.72
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.17
- LogP: 5.38
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human TMD8 cells assessed as inhibition of cell growth measured after 3 days by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: TMD8
- Target name: TMD8
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CCC(N2Cc3cc(N4CCC(CCN5CCC(CC(=O)N[C@H]6CC[C@@H](Nc7ncnc8[nH]cc(C(=O)c9ccc(Oc%10ccccc%10)cc9Cl)c78)CC6)CC5)CC4)ccc3C2=O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5431138
- Molecular weight: 940.55
- Heavy atoms: 68
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 181.96
- LogP: 7.64
- Rotatable bonds: 14
- Ring count: 10
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15.5; units nM; pChEMBL 7.81

## Query Molecule B
- Canonical SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCC(CCN5CCC(CC(=O)N[C@H]6CC[C@@H](Nc7ncnc8[nH]cc(C(=O)c9ccc(Oc%10ccccc%10)cc9Cl)c78)CC6)CC5)CC4)cc3C2=O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5407364
- Molecular weight: 954.53
- Heavy atoms: 69
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 199.03
- LogP: 7.28
- Rotatable bonds: 14
- Ring count: 10
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 7.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human PC-3 cells assessed as cell growth inhibition
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCc1cccc(/C=N/NC(=O)Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)c1O
- Properties:
- ChEMBL ID: CHEMBL5405444
- Molecular weight: 407.39
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 139.72
- LogP: 1.89
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: C=CCc1ccc2c(c1O)C(=O)C=CC2=O
- Properties:
- ChEMBL ID: CHEMBL3288600
- Molecule type: Small molecule
- Molecular weight: 214.22
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 2.06
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at Vibrio harveyi MM30 LuxP assessed as inhibition of autoinducer-2-induced quorum sensing
- Assay organism: Vibrio harveyi
- Target name: Autoinducer 2-binding periplasmic protein LuxP
- Target type: SINGLE PROTEIN
- Target organism: Vibrio harveyi

## Reference Molecule A
- Canonical SMILES: CCC(=O)C(=O)[C@@H](O)CO
- Properties:
- ChEMBL ID: CHEMBL560745
- Molecule type: Small molecule
- Molecular weight: 146.14
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: -1.11
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.49

## 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: CCCCC(=O)C(=O)[C@@H](O)CO
- Properties:
- ChEMBL ID: CHEMBL539143
- Molecule type: Small molecule
- Molecular weight: 174.2
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: -0.33
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human T47D cells assessed as suppression of cell proliferation under normoxic condition after 48 hrs relative to control
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCC[C@H](O)CCCCC[C@@H](O)CC2=CC(C)OC2=O)O1
- Properties:
- ChEMBL ID: CHEMBL476498
- Preferred name: ANNONACIN
- Molecule type: Small molecule
- Molecular weight: 596.89
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 116.45
- LogP: 7.06
- Rotatable bonds: 26
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.06

## 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
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCC(O)CCCCCC(O)CC3=CC(C)OC3=O)O2)O1
- Properties:
- ChEMBL ID: CHEMBL1098017
- Molecule type: Small molecule
- Molecular weight: 638.93
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 125.68
- LogP: 6.83
- Rotatable bonds: 25
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Low molecular weight protein-tyrosine phosphatase A
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(Br)cc1)c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL1946982
- Molecule type: Small molecule
- Molecular weight: 331.17
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 4.07
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 66000; units nM; pChEMBL 4.18

## Query Molecule B
- Canonical SMILES: CCCCCC1=C/C(=C/c2[nH]c(-c3ccc[nH]3)cc2OC)N=C1C
- Properties:
- ChEMBL ID: CHEMBL275787
- Preferred name: PRODIGIOSIN
- Molecule type: Small molecule
- Molecular weight: 323.44
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 53.17
- LogP: 5.34
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist potency using GTP-gamma [35S]- binding assay for mu-opioid receptor
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL309307
- Molecule type: Small molecule
- Molecular weight: 457.57
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.66
- LogP: 3.26
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.53

## 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 EC50; relation =; value 109; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL317956
- Preferred name: DELTORPHIN C
- Molecule type: Protein
- Molecular weight: 768.87
- Heavy atoms: 55
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 301.24
- LogP: -1.66
- Rotatable bonds: 21
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human CB1 receptor expressed in CHO cell membranes assessed as increase in G-protein coupling by measuring [35S]GTPgammaS binding after 90 mins in presence of [35S]GTPgammaS by liquid scintillation analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])CC(c1ncccc1F)c1c(-c2ccccc2)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4549068
- Molecule type: Unknown
- Molecular weight: 361.38
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 71.82
- LogP: 4.78
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4450922
- Molecule type: Unknown
- Molecular weight: 342.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 58.93
- LogP: 5.24
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against MNV1 CW1 infected in mouse RAW264.7 cells assessed as inhibition of viral plaque formation after 24 hrs by neutral red staining
- Assay organism: Murine norovirus 1
- Assay cell type: RAW264.7
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=c1cc(/C=C/c2ccccc2)oc2cccc(O)c12
- Properties:
- ChEMBL ID: CHEMBL228675
- Molecule type: Small molecule
- Molecular weight: 264.28
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 3.67
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.77

## 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: Cc1ccc(/C=C/c2cc(=O)c3ccccc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL1164351
- Molecule type: Small molecule
- Molecular weight: 262.31
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.21
- LogP: 4.27
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1cccc(C(=O)NO)c1)NO
- Properties:
- ChEMBL ID: CHEMBL4060412
- Molecule type: Small molecule
- Molecular weight: 222.2
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 98.66
- LogP: 0.32
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.34

## 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 IC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL2018302
- Preferred name: TUBASTATIN A
- Molecule type: Small molecule
- Molecular weight: 335.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.5
- LogP: 2.8
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 4.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat neuropeptide Y2 receptor expressed in HEK cells by [35]GTPgammaS assay
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL539730
- Molecule type: Small molecule
- Molecular weight: 399.92
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.65
- LogP: 4.29
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 398.11; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: COc1cccnc1C(=O)N1CCN(c2ccc(NC(=O)C(C)(C)c3ccccc3)cc2Cl)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL557502
- Molecule type: Small molecule
- Molecular weight: 529.47
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 74.77
- LogP: 5.04
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.3