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: Inhibition of human ERG
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCCCc1ccc(C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL1083999
- Molecule type: Small molecule
- Molecular weight: 233.4
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 3.87
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7500; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: CN(C)CCCCc1ccc(C2(C)COC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1084000
- Molecule type: Small molecule
- Molecular weight: 247.38
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 2.86
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Cathepsin D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(c2cccc(C(C)(C)C(F)F)c2)C[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL1270459
- Molecule type: Small molecule
- Molecular weight: 480.55
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 61.36
- LogP: 4.44
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.44

## 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: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccccc2)CCCCC1
- Properties:
- ChEMBL ID: CHEMBL1208803
- Molecule type: Small molecule
- Molecular weight: 416.51
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 61.36
- LogP: 3.82
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at TLR2/TLR1 in mouse BMDM assessed as inhibition of Rhodamine-labeled Pam3CSK4-stimulated receptor internalization at 50 uM preincubated for 1 hr followed by Rhodamine-Pam3CSK4 stimulation for 20 mins by DAPI staining based phase contrast fluorescence microscopic method
- Assay organism: Mus musculus
- Assay cell type: BMDM
- Target name: Toll-like receptor 1/2
- Target type: PROTEIN COMPLEX
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4249593
- Molecule type: Small molecule
- Molecular weight: 1267.47
- Heavy atoms: 88
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 18
- TPSA: 526.46
- LogP: -2.19
- Rotatable bonds: 44
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.03

## 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: CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4243009
- Molecule type: Small molecule
- Molecular weight: 1370.58
- Heavy atoms: 99
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 16
- TPSA: 484.77
- LogP: 0.45
- Rotatable bonds: 38
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of [3H]quinuclidinyl benzilate (QNB) binding to muscarinic receptors of rat cerebral cortex
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebral cortex
- Target name: Muscarinic acetylcholine receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CO/N=C(\Cl)C1CN2CCC1CC2
- Properties:
- ChEMBL ID: CHEMBL135604
- Molecule type: Small molecule
- Molecular weight: 202.68
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 24.83
- LogP: 1.53
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.5

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: CO/N=C(\C#N)[C@H]1CN2CCC1C2
- Properties:
- ChEMBL ID: CHEMBL350757
- Molecule type: Small molecule
- Molecular weight: 179.22
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.62
- LogP: 0.46
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of recombinant human CK2 holoenzyme by Lineweaver-Burk plot analysis
- Assay organism: Homo sapiens
- Target name: Casein kinase II
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cccc(Nc2ncnc3scc(-c4ccccc4)c23)c1
- Properties:
- ChEMBL ID: CHEMBL1719248
- Molecule type: Small molecule
- Molecular weight: 347.4
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.11
- LogP: 4.8
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 12.7; units nM; pChEMBL 7.9

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2csc3ncnc(Nc4cccc(C(=O)O)c4)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL3401764
- Molecule type: Small molecule
- Molecular weight: 361.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.11
- LogP: 5.11
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 8.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo inhibition of HDAC in tumor of mouse 4T1 cells xenografted in BALB/c mouse assessed as increase in acetylated alpha-tubulin expression by immunohistochemistry method
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- 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

## 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: CN(C)CCOc1ccc(-c2cc(=O)c3c(O)cc(OCCCCCC(=O)NO)cc3o2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL4798571
- Molecule type: Unknown
- Molecular weight: 506.98
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 121.47
- LogP: 3.97
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Norepinephrine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](CSCC(=O)NCCc2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL199715
- Molecule type: Small molecule
- Molecular weight: 417.02
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.34
- LogP: 4.47
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: CN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](CSCC(=O)Nc2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL200344
- Molecule type: Small molecule
- Molecular weight: 388.96
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.34
- LogP: 4.75
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in channel currents at 30 uM at -60 mV holding potential followed washout for 181 sec and then 60 uM of Ach was applied by two electrode voltage clamp assay
- Assay organism: Homo sapiens
- Target name: Neuronal acetylcholine receptor subunit alpha-7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc(N)n1
- Properties:
- ChEMBL ID: CHEMBL4527740
- Molecule type: Unknown
- Molecular weight: 398.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 90.05
- LogP: 3.73
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.51

## 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: COc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)ncn1
- Properties:
- ChEMBL ID: CHEMBL4457546
- Molecule type: Unknown
- Molecular weight: 383.46
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 64.03
- LogP: 4.15
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]epibatidine from rat alpha2beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Neuronal acetylcholine receptor subunit alpha-2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccc(Cl)nc2)c1
- Properties:
- ChEMBL ID: CHEMBL563831
- Molecule type: Small molecule
- Molecular weight: 368.26
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 47.48
- LogP: 3.84
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.03; units nM; pChEMBL 10.51

## Query Molecule B
- Canonical SMILES: CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccnc(F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL563479
- Molecule type: Small molecule
- Molecular weight: 351.81
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 47.48
- LogP: 3.32
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 10.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells assessed as inhibition of cell growth incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c(/C=C/C(=O)c2ccc(OCC(=O)N[C@@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL5433842
- Molecular weight: 607.7
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 110.78
- LogP: 5.3
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: COc1ccc(OC)c(/C=C/C(=O)c2ccc(OCC(=O)N[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL5440944
- Molecular weight: 607.7
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 110.78
- LogP: 5.3
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PAF-induced platelet aggregation in rabbit platelet at 50 uM relative to control
- Assay organism: Oryctolagus cuniculus
- Assay cell type: Platelet
- Target name: Platelet
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1O)C[C@@H]1NCCc3cc4c(c-2c31)OCO4
- Properties:
- ChEMBL ID: CHEMBL518088
- Preferred name: ACTINODAPHNINE
- Molecule type: Small molecule
- Molecular weight: 311.34
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 59.95
- LogP: 2.54
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.85

## 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: COC(=O)N1CCc2cc3c(c4c2[C@@H]1Cc1cc(O)c(OC)cc1-4)OCO3
- Properties:
- ChEMBL ID: CHEMBL479709
- Preferred name: CATHAFILINE
- Molecule type: Small molecule
- Molecular weight: 369.37
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.46
- LogP: 3.02
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Escherichia coli after 24 hrs by spectrophotometry
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1C(c2ccccc2)NC(=O)NC1(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1910250
- Molecule type: Small molecule
- Molecular weight: 332.28
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.66
- LogP: 1.47
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.73

## 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: CCOC(=O)C1C(c2ccc([N+](=O)[O-])cc2)NC(=O)NC1(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1910253
- Molecule type: Small molecule
- Molecular weight: 377.28
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 130.8
- LogP: 1.38
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Integrin alpha-IIb
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(CCc2ccc(OCCF)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4107823
- Molecule type: Small molecule
- Molecular weight: 582.72
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 120.86
- LogP: 3.87
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52; comment 663072

## Query Molecule B
- Canonical SMILES: N#Cc1cc(COc2cncc([C@H](CC(=O)O)NC(=O)[C@@H]3CCCN(C(=O)CCC4CCNCC4)C3)c2)ccc1F
- Properties:
- ChEMBL ID: CHEMBL4107554
- Molecule type: Small molecule
- Molecular weight: 565.65
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 144.65
- LogP: 3.32
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Tissue alpha-L-fucosidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)C(=O)c1cc([C@H]2NC[C@@H](O)[C@H]2O)oc1C
- Properties:
- ChEMBL ID: CHEMBL2114149
- Molecule type: Small molecule
- Molecular weight: 282.34
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 85.94
- LogP: 0.44
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1oc(C2NCC(O)C2O)cc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL82816
- Molecule type: Small molecule
- Molecular weight: 227.22
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 102.93
- LogP: -0.35
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of His-tagged Staphylococcus aureus NADK in presence of glucose-6-phosphate dehydrogenase and NADP measured by spectrophotometry method
- Assay organism: Staphylococcus aureus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NC[C@H]1O[C@@H](n2c(SCC(=O)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5083328
- Molecule type: Unknown
- Molecular weight: 604.61
- Heavy atoms: 42
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 17
- TPSA: 293.74
- LogP: -3.76
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 50000; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCC#Cc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5080064
- Molecule type: Unknown
- Molecular weight: 569.54
- Heavy atoms: 41
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 16
- TPSA: 270.88
- LogP: -4
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.3