jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Staphylococcus epidermidis 5179 at 25 ug/ml under aerobic condition by microdilution method
- Assay organism: Staphylococcus epidermidis
- Target name: Staphylococcus epidermidis
- Target type: ORGANISM
- Target organism: Staphylococcus epidermidis

## Reference Molecule A
- Canonical SMILES: CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
- Properties:
- ChEMBL ID: CHEMBL1401
- Preferred name: NITAZOXANIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 307.29
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 111.43
- LogP: 2.23
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.4

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL1545
- Preferred name: TIZOXANIDE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 265.25
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 105.36
- LogP: 2.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability of compound in ammonium bicarbonate buffer at pH 7.8 at 0.1 mg/ml incubated for 24 hrs under at 37 degreeC in presence of pronase by HPLC analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCC(=O)O)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(N)=O)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc(C(=O)O)cc1)S(=O)(=O)CC(C)C)NC(=O)CN(C[C@H](CCCCN)NC(=O)CN(C[C@H](Cc1ccc(O)cc1)NC(=O)CN(C[C@H](CCC(=O)O)NC(=O)CN(C[C@@H](NC(=O)CN(C[C@H](CCCCN)NC(=O)CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN(C[C@H](CCC(=O)O)NC(=O)CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN(C[C@H](CCSC)NC(C)=O)S(=O)(=O)CC(C)C)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc(C(=O)O)cc1)S(=O)(=O)CC(C)C)S(=O)(=O)CCN)[C@H](C)CC)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc(C(=O)O)cc1)S(=O)(=O)CC(C)C)S(=O)(=O)CCN
- Properties:
- ChEMBL ID: CHEMBL5416675
- Molecular weight: 3833.87
- Heavy atoms: 254
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 49
- TPSA: 1220.54
- LogP: 1.81
- Rotatable bonds: 128
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.02

## 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: CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCC(=O)O)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(N)=O)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc(C(=O)O)cc1)S(=O)(=O)CC(C)C)NC(=O)CN(C[C@H](CCCCN)NC(=O)CN(C[C@H](Cc1ccc(O)cc1)NC(=O)CN(C[C@H](CCC(=O)O)NC(=O)CN(C[C@@H](NC(=O)CN(C[C@H](CCCCN)NC(=O)CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN(C[C@H](CCC(=O)O)NC(=O)CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN(C[C@H](CCSC)NC(C)=O)S(=O)(=O)c1ccc(OC)cc1)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc(C(=O)O)cc1)S(=O)(=O)CC(C)C)S(=O)(=O)CCN)[C@H](C)CC)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc(C(=O)O)cc1)S(=O)(=O)CC(C)C)S(=O)(=O)CCN
- Properties:
- ChEMBL ID: CHEMBL5398828
- Molecular weight: 3883.89
- Heavy atoms: 258
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 50
- TPSA: 1229.77
- LogP: 2.22
- Rotatable bonds: 128
- Ring count: 9
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HUVEC cells
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(OC(=O)CCC(=O)Oc5ccc6[nH]c7c(c6c5)CCN5C(=O)c6ccccc6N(C)C75)cc34)C21
- Properties:
- ChEMBL ID: CHEMBL5425112
- Molecular weight: 720.79
- Heavy atoms: 54
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 131.28
- LogP: 6.23
- Rotatable bonds: 5
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 210; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(OC(=O)CCCC(=O)Oc5ccc6[nH]c7c(c6c5)CCN5C(=O)c6ccccc6N(C)C75)cc34)C21
- Properties:
- ChEMBL ID: CHEMBL5410524
- Molecular weight: 734.81
- Heavy atoms: 55
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 131.28
- LogP: 6.62
- Rotatable bonds: 6
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Fructose-1,6-bisphosphatase 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C(O)(c1cn(C)c2ccccc12)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL505293
- Molecule type: Small molecule
- Molecular weight: 301.26
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.46
- LogP: 2.49
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11860; units nM; pChEMBL 4.93

## Query Molecule B
- Canonical SMILES: Cc1cc(C(F)(F)F)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCO)s2)n1
- Properties:
- ChEMBL ID: CHEMBL1778558
- Molecule type: Small molecule
- Molecular weight: 423.44
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 108.39
- LogP: 2.82
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of electric eel AChE by Ellman's method
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: CCN(CCCCOc1ccc(-c2cc(=O)c3c(O)cc(OCCCCN(CC)Cc4ccccc4)cc3o2)cc1)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4783427
- Molecule type: Unknown
- Molecular weight: 648.84
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75.38
- LogP: 8.53
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3700; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccc(OCCCCN3CCC(Cc4ccccc4)CC3)cc2)oc2cc(OCCCCN3CCC(Cc4ccccc4)CC3)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL4779180
- Molecule type: Unknown
- Molecular weight: 728.97
- Heavy atoms: 54
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75.38
- LogP: 9.39
- Rotatable bonds: 17
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity at cloned human D3 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)/C=C/C(=O)O.c1cnc(N2CCN(CCCCCNC3=Nc4ccccc4OC3)CC2)nc1
- Properties:
- ChEMBL ID: CHEMBL80645
- Molecule type: Small molecule
- Molecular weight: 496.57
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 140.48
- LogP: 2.19
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1811; units nM; pChEMBL 5.74

## Query Molecule B
- Canonical SMILES: O=C(O)/C=C/C(=O)O.c1ccc(N2CCN(CCCNC3=Nc4ccccc4OC3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL412665
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 114.7
- LogP: 2.62
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against hospital-acquired methicillin-resistant Staphylococcus aureus clinical isolate BJ082 from patient bile by agar dilution method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL262777
- Preferred name: VANCOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1449.27
- Heavy atoms: 101
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 25
- TPSA: 530.49
- LogP: 0.11
- Rotatable bonds: 13
- Ring count: 12
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.07

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
- Properties:
- ChEMBL ID: CHEMBL130
- Preferred name: CHLORAMPHENICOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 323.13
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.7
- LogP: 0.91
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli at 50 ug
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cc2cn(Cc3ccc(O)cc3)c(=N)n2C)cc1
- Properties:
- ChEMBL ID: CHEMBL446859
- Preferred name: ISONAAMINE B
- Molecule type: Small molecule
- Molecular weight: 323.4
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.17
- LogP: 2.66
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- 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: COc1ccc(Cn2cc(Cc3ccc(OC)c(OC)c3)nc2/N=C2/NC(=O)N(C)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL484652
- Preferred name: ISONAAMIDINE E
- Molecule type: Small molecule
- Molecular weight: 463.49
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 107.28
- LogP: 2.76
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Phytotoxicity against Nicotiana tabacum (tobacco) plant at 25 mM
- Assay organism: Nicotiana tabacum
- Target name: Nicotiana tabacum
- Target type: ORGANISM
- Target organism: Nicotiana tabacum

## Reference Molecule A
- Canonical SMILES: CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL9470
- Preferred name: SHIKONIN
- Molecule type: Small molecule
- Molecular weight: 288.3
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 2.12
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.58

## 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: CC(C)=CC[C@@H](OC(=O)CC(C)(C)O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL397309
- Preferred name: BETA-HYDROXYISOVALERYLSHIKONIN
- Molecule type: Small molecule
- Molecular weight: 388.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 121.13
- LogP: 2.83
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
- Target name: Serine/threonine-protein kinase B-raf
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CCC3)[nH]c2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1
- Properties:
- ChEMBL ID: CHEMBL3651676
- Molecule type: Small molecule
- Molecular weight: 552.03
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 150.99
- LogP: 4.12
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.23; units nM; pChEMBL 9.64; comment 221618

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)Nc1cc(Cl)cc(-c2[nH]c(C3CC3)nc2-c2ccnc(NCCC#N)n2)c1F
- Properties:
- ChEMBL ID: CHEMBL3651683
- Molecule type: Small molecule
- Molecular weight: 475.94
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 136.45
- LogP: 3.9
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 10.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of lipoxygenase 5 product formation from endogenous substrate in Calcium and ionophore-stimulated polymorphonuclear leukocyte
- Target name: Polyunsaturated fatty acid 5-lipoxygenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1CC[C@]2(C)C3=CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@@]1(C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL513407
- Molecule type: Small molecule
- Molecular weight: 496.73
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 7.58
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 750; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL237111
- Preferred name: AKBA
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 512.73
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.67
- LogP: 6.84
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Chaperone activity at GBA N370S mutant in Gaucher disease patient-derived fibroblasts assessed as restoration of enzyme activity at 1 to 10000 nM after 4 days by 4-methylumbelliferyl-beta-D-glucopyranoside substrate based fluorescence assay
- Assay organism: Homo sapiens
- Target name: Lysosomal acid glucosylceramidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCOC1OCC(CNC(=N)N2C[C@@H](O)[C@H](O)[C@@H](O)C2)O1
- Properties:
- ChEMBL ID: CHEMBL4278926
- Molecule type: Small molecule
- Molecular weight: 389.49
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 127.5
- LogP: -0.01
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.2

## 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: CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
- Properties:
- ChEMBL ID: CHEMBL408500
- Molecule type: Small molecule
- Molecular weight: 289.42
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 84.16
- LogP: 0.5
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-osteoclastogensis in C57BL/6 mouse bone marrow monocytes assessed as inhibition of RANKL/M-CSF induced osteoclastogenesis at 10 uM incubated for 5 days
- Assay organism: Mus musculus
- Assay cell type: Monocyte
- Target name: Monocyte
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C[C@@]1(C)CC(=O)O[C@H]1C1=CC[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL5397856
- Molecular weight: 332.44
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 3.2
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: C=C1CC[C@@H]2OC(=O)C=C(C[C@]3(C)CC(=O)O[C@H]3CO)C(=O)[C@]2(C)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL5440345
- Molecular weight: 362.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.9
- LogP: 2.1
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: 1-deoxy-D-xylulose-5-phosphate synthase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli O127:H6 (strain E2348/69 / EPEC)

## Reference Molecule A
- Canonical SMILES: CCCCOP(=O)(O)C(C)=O
- Properties:
- ChEMBL ID: CHEMBL3305928
- Molecule type: Small molecule
- Molecular weight: 180.14
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 1.53
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5600; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: CCOP(=O)(O)C(C)=O
- Properties:
- ChEMBL ID: CHEMBL3306297
- Molecule type: Small molecule
- Molecular weight: 152.09
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 0.75
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SKOV3 cells
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1)C1CC1(F)F
- Properties:
- ChEMBL ID: CHEMBL3659990
- Molecule type: Small molecule
- Molecular weight: 438.44
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 98.93
- LogP: 3.54
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2670; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: CC1CN(c2ccc3nc(-c4n[nH]c5ccc(NC(=O)C6CC6(F)F)cc45)[nH]c3c2)CCO1
- Properties:
- ChEMBL ID: CHEMBL3659991
- Molecule type: Small molecule
- Molecular weight: 452.47
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 98.93
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.81