jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of ERK in human U87MG cells at 0.1 to 10 uM incubated for 48 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: U-87 MG
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CC(=O)NCCNc1c(NCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)c(=O)c1=O
- Properties:
- ChEMBL ID: CHEMBL4752642
- Molecule type: Unknown
- Molecular weight: 575.03
- Heavy atoms: 41
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 166.24
- LogP: 2.9
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.08

## 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: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CNc3c(NCCNC(=O)/C(C#N)=C/C(C)C)c(=O)c3=O)cc2)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL4783568
- Molecule type: Unknown
- Molecular weight: 642.12
- Heavy atoms: 46
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 190.03
- LogP: 3.82
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of CYP51 mRNA expression in mouse Neuro2a cells by qRT-PCR analysis
- Assay organism: Mus musculus
- Assay cell type: N2a
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@@H]([C@@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL5196458
- Molecular weight: 1572.88
- Heavy atoms: 109
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 30
- TPSA: 540.58
- LogP: -0.49
- Rotatable bonds: 53
- Ring count: 5
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.03

## 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: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@@H]([C@@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL5179971
- Molecular weight: 1546.84
- Heavy atoms: 107
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 30
- TPSA: 540.58
- LogP: -1.04
- Rotatable bonds: 52
- Ring count: 5
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.03

## 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 S-nitrosoglutathione reductase expressed in Escherichia coli after 3 mins by UV/Vis spectrophotometry
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2cccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1836874
- Molecule type: Small molecule
- Molecular weight: 413.48
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 90.25
- LogP: 4.36
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10150; units nM; pChEMBL 4.99

## Query Molecule B
- Canonical SMILES: Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1cnc(-n2ccnc2)nc1
- Properties:
- ChEMBL ID: CHEMBL1836692
- Molecule type: Small molecule
- Molecular weight: 416.44
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 128.92
- LogP: 2.54
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of auto-phosphorylation of human IR expressed in human HepG2 cells after 2 hrs by luminometry
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Insulin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)ncnn32)C1
- Properties:
- ChEMBL ID: CHEMBL1688359
- Molecule type: Small molecule
- Molecular weight: 422.49
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.22
- LogP: 4.22
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.45

## 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 IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: Nc1ncnn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1F)nc2[C@H]1C[C@@H](N2CCN(C=O)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL1688361
- Molecule type: Small molecule
- Molecular weight: 522.59
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 105.54
- LogP: 3.75
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
- Assay organism: Homo sapiens
- Target name: Retinaldehyde dehydrogenase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(CC3COC3)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL4209599
- Molecule type: Small molecule
- Molecular weight: 436.51
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.94
- LogP: 3.97
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2600; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2c(cnn2C)c1=O
- Properties:
- ChEMBL ID: CHEMBL4204451
- Molecule type: Small molecule
- Molecular weight: 380.45
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.71
- LogP: 3.86
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human endothelial lipase overexpressed in HUVEC cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: Endothelial lipase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCc1ccc(B(O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL1952297
- Molecule type: Small molecule
- Molecular weight: 220.12
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 1.88
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 320; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: CCCCCCCCCc1ccc(B(O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL485946
- Molecule type: Small molecule
- Molecular weight: 248.18
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 2.66
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HL60 cells incubated for 72 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Nc2ncc3c(n2)N(C2CCCC2)Cc2nnc(C)n2-3)cc1
- Properties:
- ChEMBL ID: CHEMBL4584505
- Molecule type: Unknown
- Molecular weight: 361.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.76
- LogP: 3.68
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28970; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: COc1cccc(Nc2ncc3c(n2)N(C2CCCC2)Cc2nnc(C)n2-3)c1
- Properties:
- ChEMBL ID: CHEMBL4574856
- Molecule type: Unknown
- Molecular weight: 377.45
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 80.99
- LogP: 3.38
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biochemical index for Prostaglandin G/H synthase 2 measured as, PGE-2 levels in lipopolysaccharide (LPS)-challenged human whole blood
- Assay tissue: Blood
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)C(=O)N(c3ccccc3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL299765
- Molecule type: Small molecule
- Molecular weight: 425.46
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 54.45
- LogP: 4.33
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)N(c3ccc(C(F)(F)F)cc3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL297177
- Molecule type: Small molecule
- Molecular weight: 457.47
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 54.45
- LogP: 5.07
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCCCCNC(=O)c1nccc2c1[nH]c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL1277909
- Molecule type: Small molecule
- Molecular weight: 310.4
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.8
- LogP: 2.97
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46800; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: NCCNc1nccc2c1[nH]c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL1275663
- Molecule type: Small molecule
- Molecular weight: 226.28
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.73
- LogP: 2.09
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition concentration against HIV-1 protease
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=S1(=O)N(Cc2ccccc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL130998
- Molecule type: Small molecule
- Molecular weight: 574.7
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.54
- LogP: 3.87
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: O=C1N(Cc2ccccc2)[C@H](CCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](CCCc2ccccc2)N1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL355782
- Molecule type: Small molecule
- Molecular weight: 562.75
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 64.01
- LogP: 6.63
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: In vitro inhibitory concentration against human promyelocytic leukemia HL60 cell line; n.a. is not active
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@H]1OC(n2cnc3c(-c4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL612141
- Molecule type: Small molecule
- Molecular weight: 362.77
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 113.52
- LogP: 0.76
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.63

## 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; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: OC[C@H]1OC(n2cnc3c(-c4cc5ccccc5o4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL608190
- Molecule type: Small molecule
- Molecular weight: 368.35
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 126.66
- LogP: 0.85
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Sodium channel protein type 9 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2)N1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4647444
- Molecule type: Unknown
- Molecular weight: 396.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.33
- LogP: 4.86
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.5

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

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

## Query Molecule B
- Canonical SMILES: O=C(NCc1ccc(F)cc1)[C@@H]1Cc2c([nH]c3ccccc23)CN1
- Properties:
- ChEMBL ID: CHEMBL4644158
- Molecule type: Unknown
- Molecular weight: 323.37
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 56.92
- LogP: 2.64
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic 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: O=c1[nH]c(-c2ccccc2)nc2cc(O)c(O)c(O)c12
- Properties:
- ChEMBL ID: CHEMBL5397302
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 106.44
- LogP: 1.71
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1372; units nM; pChEMBL 5.86

## Query Molecule B
- Canonical SMILES: CC(c1ccccc1)c1nc2cc(O)c(O)c(O)c2c(=O)n1-c1ccc(Br)cc1F
- Properties:
- ChEMBL ID: CHEMBL5414042
- Molecular weight: 471.28
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.58
- LogP: 4.56
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BTK T474I mutant (unknown origin) expressed in baculovirus infected Trichoplusia ni pro cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
- Assay organism: Homo sapiens
- Assay cell type: Tni PRO
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCn2nc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)nn4ccnc34)cc2C1
- Properties:
- ChEMBL ID: CHEMBL5169992
- Molecular weight: 564.65
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 121.64
- LogP: 3.01
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: CC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
- Properties:
- ChEMBL ID: CHEMBL5198054
- Molecular weight: 465.52
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 118.51
- LogP: 3.31
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 K103N mutant strain infected MT4 cells by MTT method
- 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: COc1ccc(CSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL199234
- Molecule type: Small molecule
- Molecular weight: 421.35
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.98
- LogP: 5.28
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4700; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: Cc1c(O)nc(SCc2ccc(F)cc2)nc1Cc1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL197125
- Molecule type: Small molecule
- Molecular weight: 409.31
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.01
- LogP: 5.82
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 4.57