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: Growth inhibition of Lactococcus lactis NZ9000 transfected with Streptococcus agalactiae COH1 NSR S236A mutant incubated for 5 hrs by spectrophotometry
- Assay organism: Lactococcus lactis
- Target name: Lactococcus lactis
- Target type: ORGANISM
- Target organism: Lactococcus lactis

## Reference Molecule A
- Canonical SMILES: C=C(NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CS[C@@H](C)[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CS[C@@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CS[C@@H](C)[C@H](NC(=O)[C@@H]5CSC[C@H](NC(=O)/C(=C/C)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NC(=C)C(=O)N[C@@H](CC(C)C)C(=O)N5)C(=O)N5CCC[C@H]5C(=O)NCC(=O)N4)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N3)[C@H](C)SC[C@H](NC2=O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4445301
- Molecule type: Unknown
- Molecular weight: 3354.14
- Heavy atoms: 229
- Hydrogen bond donors: 41
- Hydrogen bond acceptors: 49
- TPSA: 1213.57
- LogP: -11.47
- Rotatable bonds: 67
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.02

## 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 IC50; relation =; value 12.6; units nM; pChEMBL 7.9

## Query Molecule B
- Canonical SMILES: C=C(NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CS[C@@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CS[C@@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CS[C@@H](C)[C@H](NC(=O)[C@@H]4CSC[C@H](NC(=O)/C(=C/C)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NC(=C)C(=O)N[C@@H](CC(C)C)C(=O)N4)C(=O)N4CCC[C@H]4C(=O)NCC(=O)N3)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC)C(=O)N1)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4546299
- Molecule type: Unknown
- Molecular weight: 3350.13
- Heavy atoms: 230
- Hydrogen bond donors: 40
- Hydrogen bond acceptors: 48
- TPSA: 1204.78
- LogP: -10.69
- Rotatable bonds: 71
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ATP synthase
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(Cl)ccc1-c1ncc(C(=O)N[C@H]2CCc3c(C)ccc(N4CCN(C)CC4)c3C2)cn1
- Properties:
- ChEMBL ID: CHEMBL5182845
- Molecular weight: 490.05
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 61.36
- LogP: 4.45
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.59

## 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 IC50; relation =; value 50000; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: Cc1cc(Cl)ccc1-c1cncc(C(=O)N[C@H]2CCc3c(C)ccc(N4CCN(C)CC4)c3C2)c1
- Properties:
- ChEMBL ID: CHEMBL5184496
- Molecular weight: 489.06
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.47
- LogP: 5.06
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: TAM Enzymatic Assay: The kinase assay buffer contained 50 mM HEPES, pH7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% NP-40 and 2 mM DTT. 0.1 ul test compounds dissolved in DMSO were transferred from compound plates to white 384-well assay plates (Greiner LUMITRAC plates). The final concentration of DMSO was 1.25%. Enzyme solutions of 5.1 nM phosphor-Axl, or 0.06 nM c-Mer (Carna Biosciences, 08-108), or 0.37 nM Tyro3 (Life Technologies, PR7480A) were prepared in assay buffer. A 1 mM stock solution of peptide substrate Biotin-EQEDEPEGDYFEWLE-amide SEQ ID NO: 1 (Quality Controlled Biochemicals, MA) dissolved in DMSO was diluted to 1 uM in assay buffer containing 2000 uM ATP. 4 ul enzyme solution (or assay buffer for the enzyme blank) was added to the appropriate wells in each plate, and then 4 ul/well substrate solution was added to initiate the reaction. The plate was protected from light and incubated at room temperature for 60 min. The reaction was stopped by adding 4 ul detection solution containing 50 mM Tris-HCl, pH7.8, 150 mM NaCl, 0.05% BSA, 45 mM EDTA, 180 nM SA-APC (Perkin Elmer, CR130-100) and 3 nM Eu-W1024 anti-phosphotyrosine PY20 (Perkin Elmer, AD0067). The plate was incubated for 1 h at room temperature, and HTRF (homogenous time resolved fluorescence) signal was measured on a PHERAstar FS plate reader (BMG labtech).
- Target name: Tyrosine-protein kinase receptor UFO
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nn(C)c(C)c1-c1cc(-c2ccc(NC(=O)c3cn(C(C)C)c(=O)n(-c4cccc(F)c4)c3=O)cc2)c2c(N)ncnn12
- Properties:
- ChEMBL ID: CHEMBL5867654
- Molecular weight: 607.65
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 147.13
- LogP: 4.28
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.5; units nM; pChEMBL 8.12; comment 833984

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)c2c(N)ncnn12
- Properties:
- ChEMBL ID: CHEMBL6028091
- Molecular weight: 472.46
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 107.31
- LogP: 3.97
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ROCK1 in human GTM3 cells by impedance assay
- Assay organism: Homo sapiens
- Assay cell type: GTM3
- Target name: Rho-associated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL571948
- Preferred name: Y-39983
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 280.33
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.8
- LogP: 2.83
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 790; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: COc1ccc(C(N)c2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1084795
- Molecule type: Small molecule
- Molecular weight: 376.49
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.05
- LogP: 4.31
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## 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: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)NO)cc1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3797516
- Molecule type: Small molecule
- Molecular weight: 273.29
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.79
- LogP: 2.39
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human JNK3 after 40 mins by [gamma-33ATP] radiometric assay relative to control
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccccc2N/C1=C\C(=O)c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4782208
- Molecule type: Unknown
- Molecular weight: 298.73
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.2
- LogP: 3.47
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 410; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: Nc1ccccc1C(=O)/C=C1\Nc2ccccc2NC1=O
- Properties:
- ChEMBL ID: CHEMBL4780101
- Molecule type: Unknown
- Molecular weight: 279.3
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 84.22
- LogP: 2.4
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.76
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@]1(c2ccccc2)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
- Properties:
- ChEMBL ID: CHEMBL3273978
- Molecule type: Small molecule
- Molecular weight: 496.58
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.56
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.66

## 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: C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(F)nc1
- Properties:
- ChEMBL ID: CHEMBL362914
- Molecule type: Small molecule
- Molecular weight: 407.46
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.94
- LogP: 5.03
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Ovarian cancer cells
- Assay organism: Homo sapiens
- Assay cell type: Cancer cell lines
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CN(C)CCN1C(=O)c2cccc3cc4ccc(Cl)cc4c(c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL148281
- Molecule type: Small molecule
- Molecular weight: 352.82
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.62
- LogP: 3.8
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.11; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: CN(C)CCN1C(=O)c2cccc3cc4ccc(N)cc4c(c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL146101
- Molecule type: Small molecule
- Molecular weight: 333.39
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.64
- LogP: 2.73
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 8.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was evaluated for the selective and competitive inhibition of Alpha-glucosidase from Bacillus sp. at 2.5 mM; NI = No inhibition
- Assay organism: Bacillus sp.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Br.N=C(Cc1ccccc1)NC1OC(CO)C(O)C(O)C1O
- Properties:
- ChEMBL ID: CHEMBL343233
- Molecule type: Small molecule
- Molecular weight: 377.24
- Heavy atoms: 22
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 126.03
- LogP: -0.83
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.3

## 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 Ki; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: Br.N=C(Cc1ccccc1)NC1OCC(O)C(O)C1O
- Properties:
- ChEMBL ID: CHEMBL142333
- Molecule type: Small molecule
- Molecular weight: 347.21
- Heavy atoms: 20
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 105.8
- LogP: -0.19
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Transactivation potency for Retinoic acid receptor beta
- Target name: Retinoic acid receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)N1C(=O)CC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL76313
- Molecule type: Small molecule
- Molecular weight: 361.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 57.61
- LogP: 4.21
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: CCCCCCCN1CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL308967
- Molecule type: Small molecule
- Molecular weight: 403.57
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 6.24
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Escherichia coli MC4100 His6-tagged LptB overexpressed in Escherichia coli BL21 (deltaDE3) assessed as inorganic phosphate release at 100 uM after 5 mins by molybdate method
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cn1c2cc(S(=O)(=O)CCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
- Properties:
- ChEMBL ID: CHEMBL257857
- Molecule type: Small molecule
- Molecular weight: 552.05
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.71
- LogP: 4.5
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.34

## 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: O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(OCCCN3CCCC3)cc2n1CCO
- Properties:
- ChEMBL ID: CHEMBL270021
- Molecule type: Small molecule
- Molecular weight: 534.01
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.03
- LogP: 4.56
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Bacterial Biotransformation
- Label type: binary
- Binary semantics: metabolized
- Assay description: The drug is tested on the gut metagenome community of MV06 with ENA study accession number: PRJEB31790 and ENA sample accession number: SAMEA5537487 for biotransformation. The drug concentrations were measured over 9 timepoints collected between 0 and 24 hours of incubation by liquid-chromatography-coupled mass spectrometry (LC–MS)
- Assay organism: gut metagenome
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O
- Properties:
- ChEMBL ID: CHEMBL880
- Preferred name: FAMCICLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 321.34
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 122.22
- LogP: 0.54
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.73

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

## Reference Molecule A Other ChEMBL Evidence
- type Bacterial Biotransformation; text Compound metabolized; comment Biotransformation Occured For Drug Famciclovir, Within Community, Mv06 Surpassing Drug Threshold Of 0.43 log2 fold change And Decreasing Over Time With A Biotransformation Rate Of -0.53 Corresponding To -1.06 Um/H.

## Query Molecule B
- Canonical SMILES: COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL23
- Preferred name: DILTIAZEM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 414.53
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 59.08
- LogP: 3.37
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of glycosomal Trypanosoma cruzi hexokinase in presence of ATP, 2 mM D-glucose and 3 mM MgCl2
- Assay organism: Trypanosoma cruzi
- Target name: Hexokinase
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)C(O)(Cc1ccncc1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL55886
- Molecule type: Small molecule
- Molecular weight: 283.11
- Heavy atoms: 17
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 148.18
- LogP: -0.37
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.47

## 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 Ki; relation =; value 10500; units nM; pChEMBL 4.98

## Query Molecule B
- Canonical SMILES: CCn1c2ccccc2c2cc(NC(P(=O)(O)O)P(=O)(O)O)ccc21
- Properties:
- ChEMBL ID: CHEMBL200262
- Molecule type: Small molecule
- Molecular weight: 384.27
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 132.02
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of fibrinogen binding to purified Human alphaIIb-beta3 integrin in ELISA with 1% bovine serum albumin (BSA)
- Assay organism: Homo sapiens
- Target name: Integrin alpha-IIb/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL85627
- Molecule type: Small molecule
- Molecular weight: 451.57
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 116.71
- LogP: 4.36
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: CCOCCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL85924
- Molecule type: Small molecule
- Molecular weight: 453.54
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 125.94
- LogP: 3.21
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 7.14