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 FKBP51 FK1 domain (unknown origin) assessed as dissociation constant at 25 degreeC by isothermal titration calorimetric analysis
- Assay organism: Homo sapiens
- Target name: Peptidyl-prolyl cis-trans isomerase FKBP5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3623612
- Molecule type: Small molecule
- Molecular weight: 747.88
- Heavy atoms: 54
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 139.29
- LogP: 7.16
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 9.8; units nM; pChEMBL 8.01

## Query Molecule B
- Canonical SMILES: COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OC[C@@H](O)[C@H](O)COc3cccc2c3)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4871144
- Molecule type: Unknown
- Molecular weight: 761.91
- Heavy atoms: 55
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 142.45
- LogP: 6.18
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 8.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Partial agonist activity at human recombinant delta opioid receptor expressed in mouse/rat NG108-15 cell membranes assessed as stimulation of [35S]GTPgammaS binding after 3 hrs by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: NG108-15
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3ccc(F)cc3)C[C@@H]1O2
- Properties:
- ChEMBL ID: CHEMBL2386898
- Molecule type: Small molecule
- Molecular weight: 417.52
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 5.11
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 350; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3ccc(C(F)(F)F)cc3)C[C@@H]1O2
- Properties:
- ChEMBL ID: CHEMBL2386900
- Molecule type: Small molecule
- Molecular weight: 467.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 5.99
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at recombinant GluA2 receptor flop isoform expressed in Xenopus oocytes co-expressing gamma2-TARP
- Assay cell type: Oocyte
- Target name: Glutamate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL275040
- Preferred name: KAINIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 213.23
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.63
- LogP: 0.33
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10570; units nM; pChEMBL 4.98

## Query Molecule B
- Canonical SMILES: N[C@@H](CCC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL575060
- Preferred name: GLUTAMIC ACID
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 147.13
- Heavy atoms: 10
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: -0.74
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antibacterial activity against Escherichia coli D22
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: Oc1ccc(-c2sccc2CCBr)cc1O
- Properties:
- ChEMBL ID: CHEMBL445598
- Molecule type: Small molecule
- Molecular weight: 299.19
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 40.46
- LogP: 3.76
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 86000; units nM; pChEMBL 4.07

## Query Molecule B
- Canonical SMILES: Cc1nc(-c2ccc(O)c(O)c2)cs1
- Properties:
- ChEMBL ID: CHEMBL495123
- Molecule type: Small molecule
- Molecular weight: 207.25
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 53.35
- LogP: 2.53
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)C(CCC2CCN(Cc3ccccc3)CC2)C(C)=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4094210
- Molecule type: Small molecule
- Molecular weight: 409.53
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.84
- LogP: 4.48
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## 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 2046; units nM; pChEMBL 5.69

## Query Molecule B
- Canonical SMILES: COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
- Properties:
- ChEMBL ID: CHEMBL659
- Preferred name: GALANTAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 287.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 1.85
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against acyclovir-resistant HSV1 KOS infected in African green monkey Vero cells assessed as inhibition of viral replication after 48 hrs by naphthol blue-black staining-based assay
- Assay organism: Human alphaherpesvirus 1
- Assay cell type: Vero
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(-c2cc(CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)on2)cc1
- Properties:
- ChEMBL ID: CHEMBL4280075
- Molecule type: Small molecule
- Molecular weight: 404.36
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 158.48
- LogP: 2.64
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.46

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)NCc2cc(-c3ccc([N+](=O)[O-])cc3)no2)cc1
- Properties:
- ChEMBL ID: CHEMBL4294124
- Molecule type: Small molecule
- Molecular weight: 373.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 115.34
- LogP: 3.04
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: D(4) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1
- Properties:
- ChEMBL ID: CHEMBL110365
- Molecule type: Small molecule
- Molecular weight: 455.6
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 4.6
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 425; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: O=C(NC[C@H]1C[C@H]1CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL394863
- Molecule type: Small molecule
- Molecular weight: 495.45
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.47
- LogP: 5.24
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability of compound in human serum assessed as parent compound remaining measured upto 96 hrs by HPLC analysis
- Assay organism: Homo sapiens
- Assay tissue: Serum
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=P([O-])(OCCc1ccc(O)c(O)c1)OCCc1ccc(O)c(O)c1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL4857321
- Molecule type: Unknown
- Molecular weight: 392.28
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 139.51
- LogP: -1.2
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: O=P([O-])(OCCc1ccc(O)cc1)OCCc1ccc(O)c(O)c1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL4869380
- Molecule type: Unknown
- Molecular weight: 376.28
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 119.28
- LogP: -0.91
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
- Assay organism: Homo sapiens
- Assay cell type: K-562, COLO 205, SK-N-BE(2) and MV-4-11
- Target name: Serine/threonine-protein kinase D2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL270995
- Preferred name: BRIVANIB ALANINATE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 441.46
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 116.76
- LogP: 3.42
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.42

## 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 Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
- Properties:
- ChEMBL ID: CHEMBL2408045
- Preferred name: SAPITINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 473.94
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.61
- LogP: 3.76
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity against Yersinia pseudotuberculosis harboring pYV deletion mutant at 60 uM measured after 8 hrs by MTT assay
- Assay organism: Yersinia pseudotuberculosis
- Target name: Yersinia pseudotuberculosis
- Target type: ORGANISM
- Target organism: Yersinia pseudotuberculosis

## Reference Molecule A
- Canonical SMILES: CCC(=O)N(C)CCc1cc(Br)c(OCCCNC(=O)Cc2ccc(O)cc2)c(I)c1
- Properties:
- ChEMBL ID: CHEMBL4175225
- Molecule type: Small molecule
- Molecular weight: 603.3
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 78.87
- LogP: 4.3
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.3

## 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: CCC(=O)N(C)CCc1ccc(OCCCN(C)C(=O)Cc2ccc(O)cc2)c(Br)c1
- Properties:
- ChEMBL ID: CHEMBL4165614
- Molecule type: Small molecule
- Molecular weight: 491.43
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 70.08
- LogP: 4.04
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.59

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

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+]1(C)CCCCCCC1
- Properties:
- ChEMBL ID: CHEMBL576874
- Molecule type: Small molecule
- Molecular weight: 475.7
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 58.59
- LogP: 7.38
- Rotatable bonds: 20
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38600; units nM; pChEMBL 4.41

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
- Properties:
- ChEMBL ID: CHEMBL125
- Preferred name: MILTEFOSINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 407.58
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 58.59
- LogP: 5.68
- Rotatable bonds: 20
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human MCF7 cells assessed as reduction in cell viability incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Oc1cc(/C=C/c2ccc(O)cc2)cc(OC(=O)c2ccco2)c1)c1ccco1
- Properties:
- ChEMBL ID: CHEMBL5291225
- Molecular weight: 416.39
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.11
- LogP: 5.19
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42700; units nM; pChEMBL 4.37

## Query Molecule B
- Canonical SMILES: Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL165
- Preferred name: RESVERATROL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 228.25
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 2.97
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at beta-2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of isoprenaline-induced effect
- Assay organism: Cavia porcellus
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(OCC(O)CNC(C)C)c1OCC(O)CNC(C)C.Cl
- Properties:
- ChEMBL ID: CHEMBL3272435
- Molecule type: Small molecule
- Molecular weight: 390.95
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 82.98
- LogP: 1.89
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1584.89; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: CC(C)NCC(O)COc1ccccc1OCC(O)CNC(C)C
- Properties:
- ChEMBL ID: CHEMBL3272434
- Molecule type: Small molecule
- Molecular weight: 340.46
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 82.98
- LogP: 1.16
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against isolated Histone deacetylase
- Assay organism: Homo sapiens
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(C(=O)c2ccccc2)cc1/C=C/C(=N)N
- Properties:
- ChEMBL ID: CHEMBL146677
- Molecule type: Small molecule
- Molecular weight: 253.31
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 71.87
- LogP: 2.21
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23000; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: NC(=O)C(=O)NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
- Properties:
- ChEMBL ID: CHEMBL150236
- Preferred name: PSAMMAPLIN E
- Molecule type: Small molecule
- Molecular weight: 479.38
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 154.11
- LogP: 0.63
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in the intracellular superoxide radical concentration in Leishmania infantum axenic amastigotes at 1 uM incubated for 2 hrs by DHE-derived flow cytometry
- Assay organism: Leishmania infantum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCOc1ccc(C[N+](C)(C)C2CCCC2)cc1OC.[I-]
- Properties:
- ChEMBL ID: CHEMBL5402183
- Molecular weight: 573.64
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 18.46
- LogP: 5.3
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.13

## 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: CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
- Properties:
- ChEMBL ID: CHEMBL125
- Preferred name: MILTEFOSINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 407.58
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 58.59
- LogP: 5.68
- Rotatable bonds: 20
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 1