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: Cell cycle arrest in human PC3 cells assessed as accumulation at M phase by Hoechst staining based fluorescence assay
- 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: COc1cc(O)c(C(=O)/C=C/c2ccccc2OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL258497
- Molecule type: Small molecule
- Molecular weight: 314.34
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 3.31
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.65

## 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: COc1cccc(/C=C/C(=O)c2c(OC)cc(OC)cc2OC)c1
- Properties:
- ChEMBL ID: CHEMBL32467
- Molecule type: Small molecule
- Molecular weight: 328.36
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.99
- LogP: 3.62
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at androgen receptor W741L mutant (unknown origin) expressed in HEK293 cells incubated for 24 hrs by luciferase reporter assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cn(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](NC(=O)c6ccncc6)CC[C@]5(C)[C@H]4CC[C@]23C)cn1
- Properties:
- ChEMBL ID: CHEMBL5178984
- Molecular weight: 456.63
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.81
- LogP: 5.8
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 490.2; units nM; pChEMBL 6.31

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
- Properties:
- ChEMBL ID: CHEMBL1082407
- Preferred name: ENZALUTAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.44
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.44
- LogP: 3.99
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in RE1/NRSE promoter regulated muscarinic M4 receptor mRNA expression in rat ST14A cells at 200 nM after 72 hrs by RT-PCR relative to control
- Assay organism: Rattus norvegicus
- Assay cell type: ST14A
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccn2c(-c3csc(Nc4ccc(N(C)C)cc4)n3)c(C)nc2c1
- Properties:
- ChEMBL ID: CHEMBL468756
- Molecule type: Small molecule
- Molecular weight: 363.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 45.46
- LogP: 4.88
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.56

## 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: Cc1nc2ncccn2c1-c1csc(Nc2ccc(N(C)C)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL512603
- Molecule type: Small molecule
- Molecular weight: 350.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 58.35
- LogP: 3.97
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse BaF3 cells harboring FLT3-D835F mutant assessed as inhibition of cell growth incubated for 72 hrs by MTS assay
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1N1C[C@@H](C)N[C@@H](C)C1
- Properties:
- ChEMBL ID: CHEMBL5287072
- Molecular weight: 456.55
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 113.99
- LogP: 3
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 689; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1N1CCN(C(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL5271605
- Molecular weight: 470.58
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 105.2
- LogP: 3.34
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.88
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Protein skinhead-1
- Target type: SINGLE PROTEIN
- Target organism: Caenorhabditis elegans

## Reference Molecule A
- Canonical SMILES: C/C(=N\OCc1ccc(C#N)cc1)c1cc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL3193302
- Molecule type: Small molecule
- Molecular weight: 290.32
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 58.52
- LogP: 4.25
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50100; units nM; pChEMBL 4.3; comment inactive
- type IC50; relation =; value 64000; units nM; pChEMBL 4.19; comment inactive

## Query Molecule B
- Canonical SMILES: c1ccc(OCCSc2nc3ccccc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL1330717
- Molecule type: Small molecule
- Molecular weight: 271.34
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 35.26
- LogP: 4
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluation of Antiviral Activity of Compounds Against Human Coronavirus (HCov) 229E and OC43 in the Cytopathic Effect (CPE) Assays: Compounds were assayed using standard methods against multiple coronaviral strains, including HCoV 229E and OC43 strains. The antiviral activity of compounds was calculated based on the protection of the virus-induced CPE at each concentration normalized by the virus control.Reagents and instruments used in this assay include luminescent cell viability assay kit CellTiter Glo (Promega) and Microplate Reader Synergy2 (BioTek).VirusHCoV 229ECytopathic effect (CPE) was measured by CellTiter Glo following the manufacturer's manual. The antiviral activity of compounds was calculated based on the protection of the virus-induced CPE at each concentration normalized by the virus control.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C[C@@H](C(=O)N[C@@H](CC1CC1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)N2
- Properties:
- ChEMBL ID: CHEMBL5975739
- Molecular weight: 439.52
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 132.35
- LogP: 0.85
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6000; units nM; pChEMBL 5.22; comment 1067944

## Query Molecule B
- Canonical SMILES: COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)NC(C#N)c3cccnc3)cc12
- Properties:
- ChEMBL ID: CHEMBL5791472
- Molecular weight: 419.49
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 119.9
- LogP: 3.1
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimigratory activity in human MDA-MB-231 cells assessed as downregulation of MMP-2 level at 4 uM by DAPI staining based immunofluorescence analysis
- 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: Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL477772
- Preferred name: PAZOPANIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 437.53
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.03
- LogP: 3.14
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- 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: O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL521686
- Preferred name: OLAPARIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 434.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.37
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of radioligand from human cloned SERT
- Assay organism: Homo sapiens
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCS5(=O)=O)c4)CC3)cccc2n1
- Properties:
- ChEMBL ID: CHEMBL522708
- Molecule type: Small molecule
- Molecular weight: 479.65
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 62.74
- LogP: 4.42
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.5

## 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: Cc1ccc2c(OCCN3CCC(Cc4cccc(NS(C)(=O)=O)c4)CC3)cccc2n1
- Properties:
- ChEMBL ID: CHEMBL497963
- Molecule type: Small molecule
- Molecular weight: 453.61
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.53
- LogP: 4.25
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of apoptosis in HUVEC at 30 uM measured after 24 hrs by Annexin-V-FITC/propidium iodide staining-based flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C=CCN1CCc2cc(O)c(O)cc2C1/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3905451
- Molecule type: Small molecule
- Molecular weight: 307.39
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 3.9
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.66

## 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: C=CCN1CCc2cc(O)c(O)cc2C1/C=C/C
- Properties:
- ChEMBL ID: CHEMBL3922948
- Molecule type: Small molecule
- Molecular weight: 245.32
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 2.76
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human K562 cells assessed as inhibition of cell growth by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1=CC(=O)C(O)=C(C[C@@]2(C)CC[C@]3(C)[C@@H](C)C(=O)CC[C@H]3[C@H]2C)C1=O
- Properties:
- ChEMBL ID: CHEMBL5412424
- Molecular weight: 374.48
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.67
- LogP: 3.93
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.76

## 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 16140; units nM; pChEMBL 4.79

## Query Molecule B
- Canonical SMILES: COc1cc(O)cc2c1O[C@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1C2
- Properties:
- ChEMBL ID: CHEMBL5414888
- Molecular weight: 344.5
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.69
- LogP: 5.34
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]CPP binding to rat N-methyl-D-aspartate glutamate receptor
- Assay organism: Rattus norvegicus
- Target name: Glutamate NMDA receptor
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Nc1c(NCCn2oc(=O)[nH]c2=O)c(=O)c1=O
- Properties:
- ChEMBL ID: CHEMBL141335
- Molecule type: Small molecule
- Molecular weight: 240.17
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 140.19
- LogP: -2.58
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5200; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: C=CCN(CC(=O)O)c1c(N)c(=O)c1=O
- Properties:
- ChEMBL ID: CHEMBL142208
- Molecule type: Small molecule
- Molecular weight: 210.19
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.7
- LogP: -1.06
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Staphylococcus aureus at 10 ug/disk
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1[C@H](C)OC(=O)[C@@H]1CCCCCCCCCCCCCCC1=C[C@H](C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL484648
- Preferred name: HOMOANCEPSENOLIDE ACETATE
- Molecule type: Small molecule
- Molecular weight: 450.62
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.9
- LogP: 5.81
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.17

## 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: CC(=O)O[C@H]1[C@H](C)OC(=O)[C@H]1CCCCCCCCCCCCC1=C[C@H](C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL520961
- Preferred name: HYDROXYANCEPSENOLIDE ACETATE
- Molecule type: Small molecule
- Molecular weight: 422.56
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.9
- LogP: 5.03
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards alpha-1 adrenergic receptor using [3H]prazosin radioligand.
- Target name: Adrenergic receptor alpha-1
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1C2CCCN2C(=O)N1CN1CCN(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL46470
- Molecule type: Small molecule
- Molecular weight: 314.39
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.1
- LogP: 1.19
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.79

## 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 Ki; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL49
- Preferred name: BUSPIRONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 385.51
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.64
- LogP: 2.09
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 6.43
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Prostaglandin G/H synthase (cyclooxygenase)
- Target type: PROTEIN FAMILY
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCCCc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL85776
- Molecule type: Small molecule
- Molecular weight: 249.35
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 3.47
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.4

## 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: Cc1c(CC(=O)O)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL316184
- Molecule type: Small molecule
- Molecular weight: 470.96
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.35
- LogP: 6.41
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli GroEL expressed in NEB-5-alpha Escherichia coli cells/Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of GroEL/ES-mediated dMDH refolding by reporter analysis
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL105496
- Preferred name: 4-METHOXY CHALCONE
- Molecule type: Small molecule
- Molecular weight: 238.29
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 3.59
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27000; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)/C=C/c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL34398
- Preferred name: 4'-METHOXYCHALCONE
- Molecule type: Small molecule
- Molecular weight: 238.29
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 3.59
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 4.89