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: Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei 221 assessed as parasite growth inhibition incubated for 72 hrs by resazurin staining based assay
- Assay organism: Trypanosoma brucei brucei
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL55
- Preferred name: PENTAMIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 340.43
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 118.2
- LogP: 2.88
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL265502
- Preferred name: SURAMIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 1297.3
- Heavy atoms: 86
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 17
- TPSA: 483.75
- LogP: 6.74
- Rotatable bonds: 16
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC8 expressed in baculovirus system by fluorescent assay
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1[nH]c2ccccc2c1[C@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2F)C1
- Properties:
- ChEMBL ID: CHEMBL1093033
- Molecule type: Small molecule
- Molecular weight: 449.57
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 68.36
- LogP: 5.5
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 217; units nM; pChEMBL 6.66

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1[nH]c2ccccc2c1[C@@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2F)C1
- Properties:
- ChEMBL ID: CHEMBL1093335
- Molecule type: Small molecule
- Molecular weight: 449.57
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 68.36
- LogP: 5.5
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell growth after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@H]2OC(=O)C[C@H]2O[C@@H]1C(O)(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4441547
- Molecule type: Unknown
- Molecular weight: 340.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 2.02
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 51020; units nM; pChEMBL 4.29

## Query Molecule B
- Canonical SMILES: CO[C@H](c1ccccc1)[C@H]1O[C@@H]2CC(=O)O[C@@H]2[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4562997
- Molecule type: Unknown
- Molecular weight: 264.28
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 0.82
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of Thromboxane B2 production in A-23,187-Induced Rat Whole Blood
- Assay organism: Rattus norvegicus
- Assay tissue: Blood
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: c1ccc(CNc2nc(-n3ccnc3)nc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL118944
- Molecule type: Small molecule
- Molecular weight: 301.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.63
- LogP: 3.43
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.63

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

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

## Query Molecule B
- Canonical SMILES: COc1ccc2nc(-n3ccnc3)nc(NCc3ccccc3)c2c1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL555463
- Molecule type: Small molecule
- Molecular weight: 404.3
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.86
- LogP: 4.28
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of frataxin accumulation in human Flp-In-293 cells stably expressing frataxin at 10 uM assessed as increase in frataxin levels measured after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: Flp-In-293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C/C(=N\NC(=O)c1cc2ccccc2cc1O)c1ccc2c(c1)Nc1ccccc1S2
- Properties:
- ChEMBL ID: CHEMBL5078442
- Molecule type: Unknown
- Molecular weight: 425.51
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 73.72
- LogP: 5.91
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.25

## 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(=N\NC(=O)c1ccccc1)c1ccc2c(c1)Nc1ccccc1S2
- Properties:
- ChEMBL ID: CHEMBL5081941
- Molecule type: Unknown
- Molecular weight: 359.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 53.49
- LogP: 5.05
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LCK
- Target name: Tyrosine-protein kinase Lck
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2scc(-c3ccc(NC(=O)Cc4cc(F)ccc4F)cc3)c12
- Properties:
- ChEMBL ID: CHEMBL2171127
- Molecule type: Small molecule
- Molecular weight: 396.42
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.9
- LogP: 4.4
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1023; units nM; pChEMBL 5.99

## Query Molecule B
- Canonical SMILES: Nc1ncc(-c2cccnc2)c2scc(-c3ccc4c(c3)CCN4C(=O)Cc3ccccc3)c12
- Properties:
- ChEMBL ID: CHEMBL2171128
- Molecule type: Small molecule
- Molecular weight: 462.58
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.11
- LogP: 5.74
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 6.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IL-6 production in human PBMC
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)[C@@H](Cc1ncccn1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
- Properties:
- ChEMBL ID: CHEMBL4780624
- Molecule type: Unknown
- Molecular weight: 394.48
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.21
- LogP: 2.75
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4300; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: CCOC(=O)[C@@H](Cc1cnccn1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
- Properties:
- ChEMBL ID: CHEMBL4790034
- Molecule type: Unknown
- Molecular weight: 394.48
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.21
- LogP: 2.75
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 RES056 expressing reverse transcriptase mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect after 5 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC3CCN(Cc4ccc(C(N)=O)cc4)CC3)[nH]c3ccc(Cl)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL4094096
- Molecule type: Small molecule
- Molecular weight: 579.12
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 125.36
- LogP: 4.76
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4400; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
- Properties:
- ChEMBL ID: CHEMBL223228
- Preferred name: EFAVIRENZ
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.68
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.07
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity against Freund's adjuvant-induced arthritis in Wistar rat assessed as reduction in joint size at 100 mg/kg, po
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1ccc(-n2nc3c(c2-c2ccccc2)CCCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL242336
- Molecule type: Small molecule
- Molecular weight: 342.36
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 5.44
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.61

## 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: FC(F)(F)c1ccnc(-n2nc3c(c2-c2ccccc2)CCCC3)n1
- Properties:
- ChEMBL ID: CHEMBL396211
- Molecule type: Small molecule
- Molecular weight: 344.34
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.6
- LogP: 4.23
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
- Assay organism: Homo sapiens
- Target name: G-protein coupled receptor 35
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(-n2nc(C)cc2C)cc1
- Properties:
- ChEMBL ID: CHEMBL1367646
- Molecule type: Small molecule
- Molecular weight: 470.55
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.76
- LogP: 2.77
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.59

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation >; value 32000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: CCOc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL1592197
- Molecule type: Small molecule
- Molecular weight: 486.64
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 73.4
- LogP: 2.9
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cross Resistance (antiviral activity) with 4xAZT/L100I (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Fc1cccc(F)c1Cn1c(-c2c(F)cccc2F)nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL58581
- Molecule type: Small molecule
- Molecular weight: 356.32
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 5.31
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.46

## 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 EC50; relation =; value 840; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: Cc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
- Properties:
- ChEMBL ID: CHEMBL293961
- Molecule type: Small molecule
- Molecular weight: 370.35
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 5.62
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at rat alpha7 nAChR expressed in Xenopus laevis assessed as inhibition of acetylcholine-induced current at holding potential of -80 mV by two-electrode voltage clamp technique
- Assay organism: Rattus norvegicus
- Target name: Neuronal acetylcholine receptor subunit alpha-7
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL510519
- Molecule type: Protein
- Molecular weight: 1665.92
- Heavy atoms: 113
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 26
- TPSA: 637.39
- LogP: -7.11
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55; units nM; pChEMBL 7.26

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL460988
- Molecule type: Protein
- Molecular weight: 1290.54
- Heavy atoms: 86
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 21
- TPSA: 501.35
- LogP: -6.5
- Rotatable bonds: 12
- Ring count: 4
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human TMD8 cells harboring MYD88 L265P mutant assessed as reduction in cell viability incubated for 72 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: TMD8
- Target name: TMD8
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(NC(=O)c2cnc3ccc(N[C@@H]4CCCNC4)nn23)c(C(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL4791581
- Molecule type: Unknown
- Molecular weight: 390.4
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 101.17
- LogP: 1.82
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: Cn1cc(NC(=O)c2cnc3ccc(N[C@@H]4CCNC4)nn23)c(C(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL4794821
- Molecule type: Unknown
- Molecular weight: 376.37
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 101.17
- LogP: 1.43
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human herpesvirus 2 strain G infected HEL cells assessed as inhibition of virus-induced cytopathic effect after 3 days by MTT assay
- 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: Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1.O.O
- Properties:
- ChEMBL ID: CHEMBL5314375
- Preferred name: CIDOFOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.22
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 210.9
- LogP: -3.31
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL182
- Preferred name: GANCICLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 255.23
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 139.28
- LogP: -1.97
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: Insulin-like growth factor 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1cc(Nc2nc(NCc3cccnc3)ncc2Br)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL2088113
- Molecule type: Small molecule
- Molecular weight: 388.27
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.41
- LogP: 3.67
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1584.89; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: Cc1cc(CNc2nccc(Nc3cc(C)[nH]n3)n2)on1
- Properties:
- ChEMBL ID: CHEMBL2088098
- Molecule type: Small molecule
- Molecular weight: 285.31
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 104.55
- LogP: 2.16
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 4.9