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 PRMT1 (unknown origin) using Histone H4 as substrate incubated for 1 hr by fluorescence based analysis
- Assay organism: Homo sapiens
- Target name: Protein arginine N-methyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](N)C(=O)NCC(=O)NC(CCCNC(=N)NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5614156
- Molecular weight: 695.81
- Heavy atoms: 48
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 14
- TPSA: 356.43
- LogP: -4.67
- Rotatable bonds: 19
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: N=C(NCCCCC(N)C(N)=O)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5612557
- Molecular weight: 510.63
- Heavy atoms: 35
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 236.33
- LogP: -1.75
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Bactericidal activity against methicillin-resistant Staphylococcus aureus ATCC 43300 assessed as reduction in bacterial growth at MIC concentration preincubated up to 24 hrs followed by subculturing and measured after 20 hrs by time-kill assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN(C)C)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4784058
- Molecule type: Unknown
- Molecular weight: 651.87
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 126.65
- LogP: 4.98
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.21

## 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: C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN(CC)CC)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4798546
- Molecule type: Unknown
- Molecular weight: 679.93
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 126.65
- LogP: 5.76
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity against tetracycline removal-induced cytotoxicity in human MC65 cells assessed as reduction in oxidative stress at 0.3 uM after 48 hrs by DCFH-DA dye based fluorescence assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)C(Cc2cn(CCC(=O)NCCCN3CCN(CCCNCCN[C@H]4CC[C@@]5(C)C(=CC[C@H]6[C@@H]7CC[C@H]([C@H](C)CCCC(C)C)[C@@]7(C)CC[C@@H]65)C4)CC3)nn2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4215563
- Molecule type: Small molecule
- Molecular weight: 1115.56
- Heavy atoms: 81
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 183.41
- LogP: 9.92
- Rotatable bonds: 30
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.02

## 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: COc1cc(/C=C/C(=O)C(Cc2cn(CCC(=O)NCCCN3CCN(CCCNC(=O)CCC(=O)NCCCN4CCN(CCCNCCN[C@H]5CC[C@@]6(C)C(=CC[C@H]7[C@@H]8CC[C@H]([C@H](C)CCCC(C)C)[C@@]8(C)CC[C@@H]76)C5)CC4)CC3)nn2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4218891
- Molecule type: Small molecule
- Molecular weight: 1397.95
- Heavy atoms: 101
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 17
- TPSA: 248.09
- LogP: 9.33
- Rotatable bonds: 41
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MAO-A in rat liver homogenate using [14C]-5HT as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by liquid scintillation counting analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C#CCN(Cc1ccc(O)c2ncccc12)C(C#N)C1CCN(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3291015
- Molecule type: Small molecule
- Molecular weight: 424.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.39
- LogP: 4.18
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22100; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: C#CCN(C)CCCOc1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL8706
- Preferred name: CLORGILINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 272.18
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 3.33
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding Assay: For binding to the human A1AR, [3H]R-PIA (2 nM) was incubated with membranes (40 μg/tube) from CHO cells stably expressing the human A1AR at 25° C. for 60 min in 50 mM Tris.HCl buffer (pH 7.4; MgCl2, 10 mM) in a total assay volume of 200 μL. Nonspecific binding was determined using 10 μM of N6-cyclopentyladenosine. For human A2A AR binding, membranes (20 μg/tube) from HEK-293 cells stably expressing the human A2A AR were incubated with 15 nM [3H]CGS21680 at 25° C. for 60 min in 200 μL of 50 mM Tris.HCl, pH 7.4, containing 10 mM MgCl2. N-5′-ethyluronamidoadenosine (10 μM) was used to define nonspecific binding. Reaction was terminated by filtration with GF/B filters.
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(Nc2nc3ccccc3c3[nH]c(C4CCCC4)nc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3986016
- Molecule type: Small molecule
- Molecular weight: 328.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 53.6
- LogP: 5.51
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3420; units nM; pChEMBL 5.47; comment 392449

## Query Molecule B
- Canonical SMILES: COc1ccc(Nc2nc3ccccc3c3[nH]c(C4CCCC4)nc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3963260
- Molecule type: Small molecule
- Molecular weight: 358.45
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.83
- LogP: 5.52
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: HEK
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccccc1)c1cc(O)c(-c2ccoc2)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL4741155
- Molecule type: Unknown
- Molecular weight: 280.28
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 3.59
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1328; units nM; pChEMBL 5.88

## Query Molecule B
- Canonical SMILES: O=C(c1ccccc1)c1cc(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL4777102
- Molecule type: Unknown
- Molecular weight: 426.31
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 6.03
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.67
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: DNA repair nuclease/redox regulator APEX1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL187266
- Preferred name: TANSHINONE IIA
- Molecule type: Small molecule
- Molecular weight: 294.35
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.28
- LogP: 4.25
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.88; units nM; pChEMBL 9.06

## Query Molecule B
- Canonical SMILES: CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL578390
- Preferred name: APX-3330
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 378.47
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.9
- LogP: 4.11
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 8.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity against protection of autooxidation of linoleic acid at 50 uM by beta-carotene bleaching test
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc(CCC(=O)CC(C)=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1762213
- Molecule type: Small molecule
- Molecular weight: 236.27
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 1.88
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.77

## 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: COc1cc(/C=C/C(O)CC(C)O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1762215
- Molecule type: Small molecule
- Molecular weight: 238.28
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.92
- LogP: 1.55
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction of PTEN mRNA level in BALB/c mouse liver at 32 mg/kg, ip after 72 hrs
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@@H]2O[C@@]3(COP(O)(=S)O[C@H]4[C@H]5O[C@@H](C)[C@]4(COP(O)(=S)O[C@H]4C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6cnc7c6N=CNC7N)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6ccc(N)nc6=O)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6cnc7c(N)ncnc76)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6ccc(N)nc6=O)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6ccc(N)nc6=O)O[C@@H]4COP(O)(=S)O[C@H]4[C@H]6O[C@@H](C)[C@]4(COP(O)(=S)O[C@H]4[C@H]7O[C@@H](C)[C@]4(COP(=O)(O)O)O[C@H]7n4ccc(=O)[nH]c4=O)O[C@H]6n4cc(C)c(N)nc4=O)O[C@H]5n4ccc(=O)[nH]c4=O)[C@H](C)O[C@@H]2[C@@H]3O)c(=O)nc1N
- Properties:
- ChEMBL ID: CHEMBL530566
- Molecule type: Small molecule
- Molecular weight: 4817.8
- Heavy atoms: 305
- Hydrogen bond donors: 43
- Hydrogen bond acceptors: 112
- TPSA: 1868.78
- LogP: -14.35
- Rotatable bonds: 82
- Ring count: 37
- Aromatic rings: 18
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.02

## 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: Cc1cn([C@@H]2O[C@@]3(COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@H]4C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6cnc7c6N=CNC7N)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6ccc(N)nc6=O)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6cnc7c(N)ncnc76)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6ccc(N)nc6=O)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6ccc(N)nc6=O)O[C@@H]4COP(O)(=S)O[C@H]4[C@H]6OC[C@]4(COP(O)(=S)O[C@H]4[C@H]7OC[C@]4(CO)O[C@H]7n4cc(C)c(=O)[nH]c4=O)O[C@H]6n4cc(C)c(N)nc4=O)O[C@H]5n4cc(C)c(=O)[nH]c4=O)CO[C@@H]2[C@@H]3O)c(=O)nc1N
- Properties:
- ChEMBL ID: CHEMBL529226
- Molecule type: Small molecule
- Molecular weight: 4709.77
- Heavy atoms: 299
- Hydrogen bond donors: 42
- Hydrogen bond acceptors: 111
- TPSA: 1822.25
- LogP: -15.41
- Rotatable bonds: 80
- Ring count: 37
- Aromatic rings: 18
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK3 (unknown origin) using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by Topcount analysis
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)NC(=O)c1c[nH]c2ncc(Oc3ccc(C#N)cc3)nc12
- Properties:
- ChEMBL ID: CHEMBL2376335
- Molecule type: Small molecule
- Molecular weight: 321.34
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 103.69
- LogP: 2.76
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 420; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: CCc1cccc(Oc2cnc3[nH]cc(C(=O)NC(C)C)c3n2)c1
- Properties:
- ChEMBL ID: CHEMBL2376332
- Molecule type: Small molecule
- Molecular weight: 324.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.9
- LogP: 3.45
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of tyrosine kinase activity in ER 22 membrane fraction by competition with the RRSrc peptide using [32P]-gamma ATP as radioligand
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(NCc2ccccc2O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL131407
- Molecule type: Small molecule
- Molecular weight: 259.26
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 89.79
- LogP: 2.41
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25000; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL316764
- Molecule type: Small molecule
- Molecular weight: 273.24
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 110.35
- LogP: 2.25
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-septic activity in C57BL/6 mouse model assessed as reversal of LPS-induced accumulation of interstitial vacoules in kidney at 30 mg/kg, ip qd treated for 7 days by H and E staining based analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(=O)[C@H]2CC[C@@]3(C)C(CC[C@]4(C)[C@@H]3C(=O)C=C3[C@H]5C[C@@](C)(C(=O)OCc6cn(C7C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O7)nn6)CC[C@]5(C)CC[C@]34C)C2(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5631362
- Molecular weight: 910.16
- Heavy atoms: 66
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 162.21
- LogP: 9.38
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.13

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

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

## Query Molecule B
- Canonical SMILES: CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL441687
- Preferred name: GLYCYRRHIZIN
- Molecule type: Oligosaccharide
- Max clinical phase: 2
- Molecular weight: 822.94
- Heavy atoms: 58
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 13
- TPSA: 267.04
- LogP: 2.25
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against influenza B neuraminidase using enzymatic assay
- Assay organism: Influenza B virus
- Target name: Influenza B virus
- Target type: ORGANISM
- Target organism: Influenza B virus

## Reference Molecule A
- Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL674
- Preferred name: OSELTAMIVIR CARBOXYLATE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 284.36
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 101.65
- LogP: 0.81
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.67

## 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 IC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: CC[C@H](CCO)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL97199
- Molecule type: Small molecule
- Molecular weight: 300.36
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 121.88
- LogP: -0.22
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 6.4