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: Displacement of [11,12-3H]ARTA from RARgamma
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1n1ccnc1
- Properties:
- ChEMBL ID: CHEMBL57765
- Molecule type: Small molecule
- Molecular weight: 366.51
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 5.65
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45000; units nM; pChEMBL 4.35

## Query Molecule B
- Canonical SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)n2cncn2)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL388283
- Molecule type: Small molecule
- Molecular weight: 351.49
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.78
- LogP: 5.45
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Vasorelaxing potency was determined
- Target name: Type-1 angiotensin II receptor
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cccc(CO[N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL362550
- Molecule type: Small molecule
- Molecular weight: 197.15
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 89.67
- LogP: 1.09
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21877.62; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: CCCCc1nc(Cl)c(COC(=O)c2cccc(CO[N+](=O)[O-])c2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
- Properties:
- ChEMBL ID: CHEMBL186572
- Molecule type: Small molecule
- Molecular weight: 602.05
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 150.95
- LogP: 5.84
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antibacterial activity against Klebsiella pneumoniae ATCC 13883 assessed as reduction in bacterial growth by serial dilution method
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(Cl)s1
- Properties:
- ChEMBL ID: CHEMBL4798191
- Molecule type: Unknown
- Molecular weight: 299.69
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 97.74
- LogP: 2.67
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 19000; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1ccc(O)c2ncccc12
- Properties:
- ChEMBL ID: CHEMBL1454910
- Preferred name: NITROXOLINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 190.16
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.26
- LogP: 1.85
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC90
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli BW25113 incubated for 24 hrs by serial broth microdilution method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL4513615
- Molecule type: Unknown
- Molecular weight: 454.64
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.88
- LogP: 5.14
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.29

## 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 MIC90; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL4517402
- Molecule type: Unknown
- Molecular weight: 426.59
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.88
- LogP: 4.36
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells assessed as reduction in cell viability incubated for 24 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: CC(C)=C1C/C=C(\C)CC/C=C(\C)CC1OS(=O)(=O)c1ccc(C)cc1
- Properties:
- ChEMBL ID: CHEMBL5290231
- Molecular weight: 374.55
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 5.87
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.49

## 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 56220; units nM; pChEMBL 4.25

## Query Molecule B
- Canonical SMILES: CC(C)=C1C/C=C(\C)CC/C=C(\C)CC1OC(=O)c1ccc(C)cc1
- Properties:
- ChEMBL ID: CHEMBL5280248
- Molecular weight: 338.49
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 6.32
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in albino mouse assessed as minimal motor impairment at 100 mg/kg, ip after 0.5 hrs by rotorod test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCC(CO)NCc1cccc2c(=O)c3ccc(OC)cc3oc12
- Properties:
- ChEMBL ID: CHEMBL2335395
- Molecule type: Small molecule
- Molecular weight: 327.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.7
- LogP: 2.82
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.68

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

## Query Molecule B
- Canonical SMILES: C[C@@H](CO)NCc1ccc2oc3ccc(Cl)cc3c(=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL2335404
- Molecule type: Small molecule
- Molecular weight: 317.77
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.47
- LogP: 3.07
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against specific binding of [125 I]Ang II to rat uterine membranes (Angiotensin II receptor, type 1)
- Target name: Angiotensin II receptor (AT-1) type-1
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1(C)SSC(C)(C)[C@@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL413740
- Molecule type: Protein
- Molecular weight: 1094.29
- Heavy atoms: 76
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 15
- TPSA: 408.84
- LogP: -1.06
- Rotatable bonds: 22
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.6; units nM; pChEMBL 8.59

## Query Molecule B
- Canonical SMILES: NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL405464
- Molecule type: Protein
- Molecular weight: 1038.18
- Heavy atoms: 72
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 15
- TPSA: 408.84
- LogP: -2.62
- Rotatable bonds: 22
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MOLT-4 cells after 48 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: MOLT-4
- Target name: MOLT-4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCOc1cccc(-c2nnc(-c3ccccc3Cl)s2)c1)NO
- Properties:
- ChEMBL ID: CHEMBL5204591
- Molecular weight: 431.95
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.34
- LogP: 5.36
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2400; units nM; pChEMBL 5.62

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested in vitro for the inhibitory concentration against influenza B/Mem/89 sialidase from whole virus by MUN assay
- Assay organism: Influenza B virus
- Target name: Influenza B virus
- Target type: ORGANISM
- Target organism: Influenza B virus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL96712
- Preferred name: NEU5AC2EN
- Molecule type: Small molecule
- Molecular weight: 291.26
- Heavy atoms: 20
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 156.55
- LogP: -3.07
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1ccc(C(=O)O)cc1NC(=N)N
- Properties:
- ChEMBL ID: CHEMBL55440
- Molecule type: Small molecule
- Molecular weight: 236.23
- Heavy atoms: 17
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 128.3
- LogP: 0.65
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MUC1-CD dimerization (unknown origin) expressed in HEK293 cells assessed as disruption of interaction between Flag-MUC1-CD and GFP-MUC1-CD by coimmunoprecipitation assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Mucin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
- Properties:
- ChEMBL ID: CHEMBL8260
- Preferred name: BAICALEIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 2.58
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL28
- Preferred name: APIGENIN
- Molecule type: Small molecule
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 2.58
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.58

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

## Reference Molecule A
- Canonical SMILES: O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL577784
- Preferred name: BX-795
- Molecule type: Small molecule
- Molecular weight: 591.48
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 111.28
- LogP: 4.75
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2041.19; units nM; pChEMBL 5.69

## Query Molecule B
- Canonical SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL255863
- Preferred name: NILOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 529.53
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 6.36
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PAK4 kinase domain (unknown origin) after 60 mins by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase PAK 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(F)CNc1nc(Nc2ccc3cn[nH]c3c2)nc2ccoc12
- Properties:
- ChEMBL ID: CHEMBL4066664
- Molecule type: Small molecule
- Molecular weight: 348.29
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.66
- LogP: 3.82
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6440; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: Cc1n[nH]c2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12
- Properties:
- ChEMBL ID: CHEMBL4062803
- Molecule type: Small molecule
- Molecular weight: 320.36
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.66
- LogP: 3.73
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
- Assay organism: Rattus norvegicus
- Target name: Neuronal acetylcholine receptor; alpha4/beta2
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CCC[C@H]1c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL3
- Preferred name: NICOTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 162.24
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.13
- LogP: 1.85
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.93; units nM; pChEMBL 9.03
- type Ki; relation =; value 0.94; units nM; pChEMBL 9.03

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(Cl)nc1)N1CC2CC1CN2
- Properties:
- ChEMBL ID: CHEMBL390255
- Molecule type: Small molecule
- Molecular weight: 237.69
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.23
- LogP: 0.92
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FITC-GDA binding to human HSP90-alpha incubated for 2 hrs by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Heat shock protein HSP 90-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(NC3CCN(C)CC3)c2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4756340
- Molecule type: Unknown
- Molecular weight: 475.64
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.02
- LogP: 4.64
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17083; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)c2cnoc12
- Properties:
- ChEMBL ID: CHEMBL4474770
- Molecule type: Unknown
- Molecular weight: 322.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.57
- LogP: 3.81
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human MAO-B
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCN(C)[C@H](C)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL972
- Preferred name: SELEGILINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 187.29
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 2.18
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35.6; units nM; pChEMBL 7.45

## Query Molecule B
- Canonical SMILES: CC(=O)c1ccc(OCc2ccccc2)cc1O
- Properties:
- ChEMBL ID: CHEMBL5569489
- Molecular weight: 242.27
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 3.17
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 8.15