jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP3 turnover by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: C-C chemokine receptor type 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cnc2c(ccc3c(C)c(C)cnc32)c1C
- Properties:
- ChEMBL ID: CHEMBL99384
- Molecule type: Small molecule
- Molecular weight: 236.32
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 25.78
- LogP: 4.02
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 501.19; units nM; pChEMBL 6.3
- type EC50; relation =; value 480; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: Cc1ccnc2c1ccc1c(C)ccnc12
- Properties:
- ChEMBL ID: CHEMBL593442
- Molecule type: Small molecule
- Molecular weight: 208.26
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 25.78
- LogP: 3.4
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against NNRTI-resistant HIV-1 harboring F227L/V106A double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(-c4cc5ccccc5s4)c3)c2=O)n[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL5564750
- Molecular weight: 532.93
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.91
- LogP: 5.66
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 16500; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(-c4ccc(Cl)cc4)c3)c2=O)n[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL5593560
- Molecular weight: 511.29
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.91
- LogP: 5.1
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
- Assay organism: Homo sapiens
- Assay cell type: K-562, COLO 205, SK-N-BE(2) and MV-4-11
- Target name: Interleukin-1 receptor-associated kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
- Properties:
- ChEMBL ID: CHEMBL1171837
- Preferred name: PONATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 532.57
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.77
- LogP: 4.46
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 691; units nM; pChEMBL 6.16; comment Active

## Query Molecule B
- Canonical SMILES: CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL3688339
- Molecule type: Small molecule
- Molecular weight: 487.43
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 78.35
- LogP: 6.04
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of heat shock in mouse 3T3-Y9/B12 reporter cells at 5 uM by heat shock induction assay
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@H]1C[C@H]2O[C@@H]2C[C@H](O)/C=C/C(=O)Cc2cc(O)cc(O)c2C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL252324
- Molecule type: Small molecule
- Molecular weight: 348.35
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 116.59
- LogP: 1.23
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.48

## 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@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL414883
- Preferred name: RADICICOL
- Molecule type: Small molecule
- Molecular weight: 364.78
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.36
- LogP: 2.69
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NNc1cccc(Cl)c1)c1cccc(NS(=O)(=O)c2cnc(O)nc2O)c1
- Properties:
- ChEMBL ID: CHEMBL4168007
- Molecule type: Small molecule
- Molecular weight: 435.85
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 153.54
- LogP: 2.1
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6640; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: Cc1ccccc1C(=O)NNC(=O)c1ccc(NS(=O)(=O)c2cnc(O)nc2O)cc1
- Properties:
- ChEMBL ID: CHEMBL4164163
- Molecule type: Small molecule
- Molecular weight: 443.44
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 170.61
- LogP: 1.07
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiarrhythmic activity in langendorff ischemia-reperfused Sprague-Dawley rat heart assessed as cardiac protection at 1 uM
- Assay organism: Rattus norvegicus
- Assay tissue: Heart
- Target name: Heart
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCN3CCN(C)CC3)C1=O)CCO2
- Properties:
- ChEMBL ID: CHEMBL520069
- Molecule type: Small molecule
- Molecular weight: 443.55
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 77.92
- LogP: 1.86
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.57

## 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: CN1CCN(CCCCN2C(=O)CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL123558
- Preferred name: AZIMILIDE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 457.96
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 72.6
- LogP: 3.23
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1nnc(S(N)(=O)=O)s1
- Properties:
- ChEMBL ID: CHEMBL20
- Preferred name: ACETAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 222.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: -0.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- 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; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: CCOc1ccc(S(N)(=O)=O)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1
- Properties:
- ChEMBL ID: CHEMBL3585749
- Molecule type: Small molecule
- Molecular weight: 424.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 125.88
- LogP: 2.54
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HSV2 infected in HEL cells assessed as reduction of virus-induced cytopathogenicity
- Assay organism: Human alphaherpesvirus 2
- Assay cell type: HEL
- Target name: Human alphaherpesvirus 2
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 2

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(C)CCCNC(=O)NCc2ccncc2)c2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL508468
- Molecule type: Small molecule
- Molecular weight: 393.49
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 88.17
- LogP: 3.72
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.48

## 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(NC(C)CCCNC(=O)n2nnc3ccccc32)c2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL455150
- Preferred name: PRIMAQUINE BENZOTRIAZOLIDE
- Molecule type: Small molecule
- Molecular weight: 404.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.96
- LogP: 3.83
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of LDL uptake in HNF1alpha knockdown human HepG2 cells at 5 uM incubated for 3 hrs under dark condition by DiI-LDL DMEM staining based fluorescence microplate reader assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C1[C@@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(=O)Cc3ccccc3)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)[C@H](OC(=O)c2cccnc2)C[C@H]1OC(=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5566748
- Molecular weight: 803.9
- Heavy atoms: 58
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 14
- TPSA: 187.76
- LogP: 5.65
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.16

## 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=C1[C@@H](OC(C)=O)[C@H]2[C@@H](OC(=O)[C@@H](C)CC)[C@@H](C)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL5564542
- Molecular weight: 678.77
- Heavy atoms: 48
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 13
- TPSA: 174.87
- LogP: 3.99
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human U-87 MG cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)[C@]23[C@H](OC(=O)/C=C/c4ccncc4)[C@H]1CC[C@H]2[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2
- Properties:
- ChEMBL ID: CHEMBL5196800
- Molecular weight: 479.57
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.95
- LogP: 3.06
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 840; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: C=C1C(=O)[C@]23[C@H](OC(=O)/C=C/c4ccncc4)[C@H]1CC[C@H]2[C@]12CCCC(C)(C)[C@H]1C[C@@]3(O)OC2
- Properties:
- ChEMBL ID: CHEMBL5201895
- Molecular weight: 463.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.72
- LogP: 4.09
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-parasitic activity against amastigote stage of EGFP-fused Leishmania panamensis MHOM/CO/87/UA140 infected in human U-937 cells after 72 hrs by flow cytometric analysis
- Assay organism: Leishmania panamensis
- Target name: Leishmania panamensis
- Target type: ORGANISM
- Target organism: Leishmania panamensis

## Reference Molecule A
- Canonical SMILES: NC(=O)N/N=C1\CC(c2ccccc2)Sc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4568780
- Molecule type: Unknown
- Molecular weight: 297.38
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.48
- LogP: 3.3
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5400; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: O=C(N/N=C1\CC(c2ccccc2)Sc2ccccc21)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL4581673
- Molecule type: Unknown
- Molecular weight: 359.45
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.35
- LogP: 4.45
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of wild type SARS-CoV2 main protease by measuring luciferase signal at 10 uM by reverse-nanoluciferase reporter assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCN2C[C@H]3O[C@]4(C2)CN(S(=O)(=O)c2ccc(C)cc2)[C@]2(C(C)C)C=C[C@H](O)[C@H]3[C@H]42)cc1
- Properties:
- ChEMBL ID: CHEMBL5285618
- Molecular weight: 538.71
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 79.31
- LogP: 3.26
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.55

## 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)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL3427166
- Molecule type: Small molecule
- Molecular weight: 507.54
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 173.96
- LogP: -2.79
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D10 incubated for 48 hrs
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Fc1ccc([C@]23CC[C@](c4ccc(F)cc4)(OO2)[C@H]2O[C@H]23)cc1
- Properties:
- ChEMBL ID: CHEMBL5282022
- Molecular weight: 316.3
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 30.99
- LogP: 3.58
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.63

## 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: CC(C)[C@@]12CC[C@@](C)(OO1)[C@@H]1O[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5280026
- Molecular weight: 184.23
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 30.99
- LogP: 1.66
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Adenosine deaminase-like protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL406852
- Molecule type: Small molecule
- Molecular weight: 297.27
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 148.77
- LogP: -1.97
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- 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: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(=O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL583986
- Molecule type: Small molecule
- Molecular weight: 346.24
- Heavy atoms: 23
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 191.86
- LogP: -1.9
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human GSK3alpha S449A mutant (2 to end residues) using YRRAAVPPSPSLSR peptide as substrate incubated for 40 mins in presence of [gamma33P]ATP by radiometric scintillation analysis
- Assay organism: Homo sapiens
- Target name: Glycogen synthase kinase-3 alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL4781866
- Molecule type: Unknown
- Molecular weight: 276.34
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.99
- LogP: 3.72
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5200; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: COc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL4744511
- Molecule type: Unknown
- Molecular weight: 292.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.22
- LogP: 3.42
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.32