jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human D2SR expressed in HEK293 cells incubated for 5 hrs by beta-Arrestin 2 recruitment assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=Cc1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCC(=O)N5)CC3)cc12
- Properties:
- ChEMBL ID: CHEMBL4079375
- Molecule type: Small molecule
- Molecular weight: 465.51
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 108.64
- LogP: 2.16
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 68; units nM; pChEMBL 7.17

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ccc(O)c3c2OCC(=O)N3)CC1
- Properties:
- ChEMBL ID: CHEMBL4102646
- Molecule type: Small molecule
- Molecular weight: 263.3
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 65.04
- LogP: 0.47
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Radio ABL1 (64-515) Assay: For determination of ABL kinase activity, the radiometric filter-binding assay was used. The assay was performed by mixing 10 uL of the compound pre-diluted with 10 uL of ATP (20 uM ATP with 0.1 uCi [γ-33P]-ATP) with the phospho-acceptor peptide poly[Ala6Glu2LysHBr5Tyr1]=polyAEKY) in 20 mM Tris/HCl pH 7.5, 1 mM DTT, 10 mM MgCl2, 0.01 mM Na3VO4, 50 mM NaCl. 10 uL of enzyme (ranging between 5 nM to 20 nM) was added to initiate the reaction. Pre-incubation of enzyme with compounds (when stated) was performed by exposing the enzyme to compounds prior to addition of the substrate mixture (ATP and/or peptide substrate). After 15 mM at room temperature, the reaction was stopped by the addition of 50 uL 125 mM EDTA, and the peptide-bound 33P separated on filter-plates (PVDF or MAIP; Millipore, Volketswil, Switzerland) prepared according to the manufacturer's instructions. Filter-plates were washed 3x with 0.5% H3PO4, followed by addition of 30 uL scintillation cocktail (Microscint, Perkin Elmer) per well and then analysed in a TopCount NXT scintillation counter (Perkin Elmer).
- Target name: Tyrosine-protein kinase ABL1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncccc1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1CC[C@@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL4113303
- Molecule type: Small molecule
- Molecular weight: 474.9
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.58
- LogP: 4.44
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- 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; units nM; pChEMBL 8.7; comment 375502

## Query Molecule B
- Canonical SMILES: CO[C@@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4109626
- Molecule type: Small molecule
- Molecular weight: 475.43
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 109.7
- LogP: 2.89
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Transactivation of Gal4-LBD fused human RARbeta (169 to 448) transfected in african green monkey CV1 cells assessed as luciferase activity at 2 uM after 6 hrs by Dual-light chemiluminescent assay
- Assay organism: Homo sapiens
- Assay cell type: CV-1
- Target name: Retinoic acid receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=C/c1ccc(C(=O)O)cc1)c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1
- Properties:
- ChEMBL ID: CHEMBL563488
- Molecule type: Small molecule
- Molecular weight: 388.51
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 6.12
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.62

## 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: Cc1cc(O)c(C23CC4CC(CC(C4)C2)C3)cc1-c1ccc2cc(C(=O)O)ccc2c1Cl
- Properties:
- ChEMBL ID: CHEMBL565088
- Molecule type: Small molecule
- Molecular weight: 446.97
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.34
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human HUVEC cells at 10 '-5 mol/L after 30 mins by confocal microscopy
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](NC(=O)C[C@H](N)C(=O)NCc1cccc2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)NCCCCN)C(=O)NC
- Properties:
- ChEMBL ID: CHEMBL1917692
- Molecule type: Small molecule
- Molecular weight: 1450.66
- Heavy atoms: 104
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 18
- TPSA: 539.16
- LogP: -1.42
- Rotatable bonds: 46
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.02

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCC[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1917691
- Molecule type: Protein
- Molecular weight: 1296.49
- Heavy atoms: 93
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 15
- TPSA: 503.53
- LogP: -0.65
- Rotatable bonds: 40
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus ATCC 25923 at 10 ug/disk by agar plate diffusion assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: COC1=CC(=O)OC(/C=C/C(=O)O)C1C
- Properties:
- ChEMBL ID: CHEMBL459701
- Preferred name: HERBARIN B
- Molecule type: Small molecule
- Molecular weight: 212.2
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.83
- LogP: 0.72
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.55

## 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: COC1=CC(=O)OC(/C=C/C=C/C(=O)O)C1C
- Properties:
- ChEMBL ID: CHEMBL446532
- Preferred name: HERBARIN A
- Molecule type: Small molecule
- Molecular weight: 238.24
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.83
- LogP: 1.28
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC6/HDAC3 in human MCF7 cells assessed as induction of CTGF mRNA expression at 5 uM after 24 hrs by QIAzol reagent based RT-qPCR analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Histone deacetylase 6/3
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(CCCCC(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL4237922
- Molecule type: Small molecule
- Molecular weight: 502.66
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 82.03
- LogP: 5.92
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.12

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2137046
- Molecule type: Small molecule
- Molecular weight: 387.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 5.7
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in mouse Meth-A cells xenografted BALB/c mouse assessed as mortality at 50 mg/kg, iv
- Assay organism: Mus musculus
- Assay cell type: Meth-A
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2c3c(c4ccc(O)cc4c2cc1OC)[C@H](O)[C@@H]1CCCN1C3
- Properties:
- ChEMBL ID: CHEMBL53004
- Preferred name: TYLOPHORIDICINE E
- Molecule type: Small molecule
- Molecular weight: 365.43
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 3.73
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- 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: CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl
- Properties:
- ChEMBL ID: CHEMBL541887
- Molecule type: Small molecule
- Molecular weight: 623.15
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 114.2
- LogP: 4.51
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FLAG-tagged human DPP8 expressed in human 293F cells after 90 mins
- Assay organism: Homo sapiens
- Assay cell type: 293F
- Target name: Dipeptidyl peptidase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2c(CN)c(CC(C)(C)C)nc(C)c2C(=O)O)cc1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL3216938
- Molecule type: Small molecule
- Molecular weight: 399.36
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.21
- LogP: 4.95
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2c(CN)c(CC(C)(C)C)nc(C(C)C)c2C(=O)O)cc1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL3215608
- Molecule type: Small molecule
- Molecular weight: 427.42
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.21
- LogP: 5.77
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at human cloned kappa opioid receptor expressed in CHO cells assessed as inhibition of U50488-induced [35S]GTPgammaS binding
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C
- Properties:
- ChEMBL ID: CHEMBL257661
- Preferred name: METAZOCINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 231.34
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 2.55
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.74

## 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: CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL290543
- Molecule type: Small molecule
- Molecular weight: 369.34
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 4.4
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Bipolaris leersiae assessed as inhibition of conidial germination at 100 ppm after 24 hrs by microscopy
- Assay organism: Bipolaris leersiae
- Target name: Bipolaris leersiae
- Target type: ORGANISM
- Target organism: Bipolaris leersiae

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c(Cl)c(C)c1Cl
- Properties:
- ChEMBL ID: CHEMBL502698
- Molecule type: Small molecule
- Molecular weight: 221.08
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 18.46
- LogP: 3.32
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.76

## 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: COc1c(Cl)c(C)c(Cl)c(O)c1Cl
- Properties:
- ChEMBL ID: CHEMBL445293
- Molecule type: Small molecule
- Molecular weight: 241.5
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 3.67
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to BRDT bromodomain 1/2 (unknown origin) by BROMOscan assay
- Assay organism: Homo sapiens
- Target name: Bromodomain testis-specific protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2900; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2cc(OC)c(C(C)(C)O)cc2OC)c2cc(C)[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5289762
- Molecular weight: 396.49
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.48
- LogP: 4.13
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG expressed in CHO cells at holding potential of -90 mV by patch clamp method
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)C(=O)O.c1ccc(-c2ccc(OCCCCCN3CCCCCC3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4586133
- Molecule type: Unknown
- Molecular weight: 427.54
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.07
- LogP: 4.93
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.46

## 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 2030; units nM; pChEMBL 5.69

## Query Molecule B
- Canonical SMILES: COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL6966
- Preferred name: VERAPAMIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.61
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.95
- LogP: 5.09
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human neutrophil elastase by enzymatic assay
- Assay organism: Homo sapiens
- Target name: Neutrophil elastase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H](NC(=O)c1ccccc1/N=N/c1c(O)ccc2ccccc12)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5598528
- Molecular weight: 439.47
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.35
- LogP: 5.6
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18040; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: O=C(N[C@H](C(=O)O)c1ccccc1)c1ncccc1/N=N/c1c(O)ccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5596128
- Molecular weight: 426.43
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 124.24
- LogP: 4.91
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Concentration
- Label type: binary
- Binary semantics: activity
- Target name: Alpha-galactosidase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL19903
- Molecule type: Small molecule
- Molecular weight: 342.3
- Heavy atoms: 23
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 11
- TPSA: 211.53
- LogP: -6.62
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.23

## 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 Concentration; comment Not Active

## Query Molecule B
- Canonical SMILES: O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1222251
- Preferred name: INOSITOL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 180.16
- Heavy atoms: 12
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 121.38
- LogP: -3.83
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0