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: Antiviral activity against Enterovirus 71 infected in human RD cells assessed as cell viability after 3 days by MTS assay
- Assay organism: Enterovirus A71
- Assay cell type: RD
- Target name: Enterovirus A71
- Target type: ORGANISM
- Target organism: Enterovirus A71

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1257013
- Molecule type: Small molecule
- Molecular weight: 371.4
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 125.55
- LogP: 0.09
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1688962
- Molecule type: Small molecule
- Molecular weight: 371.35
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 142.62
- LogP: -0.31
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay
- Assay organism: Homo sapiens
- Target name: ALK tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL3604634
- Molecule type: Small molecule
- Molecular weight: 574.15
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 114.27
- LogP: 5.19
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2ccc(C3CCN(C)CC3)cc2OC2CC2)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL3604641
- Molecule type: Small molecule
- Molecular weight: 560.12
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 114.27
- LogP: 4.88
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Reversible inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@@H]1C[C@H]1c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL3127520
- Molecule type: Small molecule
- Molecular weight: 378.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.13
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7600; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)[C@@H]1C[C@H]1c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL3127501
- Molecule type: Small molecule
- Molecular weight: 462.45
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.36
- LogP: 4.56
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human full length HDAC2 expressed in baculovirus infected Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(OCCN(C)c3ncc(C(=O)NO)cn3)c3ncnc(C)c3c2)cn1
- Properties:
- ChEMBL ID: CHEMBL4462577
- Molecule type: Unknown
- Molecular weight: 461.48
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 135.48
- LogP: 2.43
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.4; units nM; pChEMBL 8.47

## Query Molecule B
- Canonical SMILES: COc1ncc(-c2cc(OCCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1F
- Properties:
- ChEMBL ID: CHEMBL4536105
- Molecule type: Unknown
- Molecular weight: 428.46
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 106.46
- LogP: 3.98
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human RS4-11 cells xenografted in NCG mouse at 7.5 to 25 mg/kg, po administered once daily
- Assay organism: Homo sapiens
- Assay cell type: RS4-11
- Target name: RS4-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5COCCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL5567138
- Molecular weight: 864.04
- Heavy atoms: 62
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 181.26
- LogP: 7.92
- Rotatable bonds: 13
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.08

## 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: CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5CC[C@](C)(O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL5314951
- Preferred name: SONROTOCLAX
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 890.12
- Heavy atoms: 64
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 183.03
- LogP: 9.44
- Rotatable bonds: 13
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of PKC expression in human ZR-75-1 cells at by RT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: ZR-75-1
- Target name: ZR-75-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](S[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3360822
- Molecule type: Small molecule
- Molecular weight: 520.51
- Heavy atoms: 34
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 16
- TPSA: 259.45
- LogP: -6.86
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.15

## 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: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](S[C@@H]3[C@@H](O)[C@H](S[C@H]4[C@H](O)[C@@H](CO)OC(O)[C@@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3360825
- Molecule type: Small molecule
- Molecular weight: 698.72
- Heavy atoms: 45
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 21
- TPSA: 329.37
- LogP: -8.32
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against VSV-S pseudotyped SARS-CoV-2 Omicron BA.1 infected in green monkey VeroE6/TMPRSS2 cells assessed as inhibition of viral replication preincubated with virus for 1 hrs followed by cell addition and measured after 16 hrs by luminescence based live-cell imaging analysis
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: VeroE6/TMPRSS2
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: O=C(CCOCCOCCOCCOCCC(=O)NCC(=O)NC(CCC(=O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O)(CCC(=O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O)CCC(=O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O)NCC(=O)NC(CCC(=O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O)(CCC(=O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O)CCC(=O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5411456
- Molecular weight: 2903.12
- Heavy atoms: 204
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 38
- TPSA: 905.3
- LogP: 18.57
- Rotatable bonds: 81
- Ring count: 18
- Aromatic rings: 18
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6240; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: NCC(=O)NC(CCC(=O)CNC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O)(CCC(=O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O)CCC(=O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5410734
- Molecular weight: 1336.45
- Heavy atoms: 94
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 18
- TPSA: 431.11
- LogP: 9.24
- Rotatable bonds: 34
- Ring count: 9
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H]1[C@@H](O)C(=O)[C@@]2(O)[C@H]3OCC4=C3[C@@](C)(CC[C@@H]4O)CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL2057718
- Molecule type: Small molecule
- Molecular weight: 350.46
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 1.59
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19800; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: CC(C)[C@H]1[C@@H](O)[C@@H](O)C2=C3OC(=O)C4=C3[C@@](C)(CC[C@@H]4O)CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL2057715
- Molecule type: Small molecule
- Molecular weight: 348.44
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 2.06
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced NO production after 24 hrs by Griess assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL6
- Preferred name: INDOMETHACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.79
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.53
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1250; units nM; pChEMBL 5.9

## Query Molecule B
- Canonical SMILES: CC1(C)O[C@](C(=O)O)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)[C@@H]4CC[C@]23C)C[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL373538
- Preferred name: GENTIRIGEOSIDE A
- Molecule type: Small molecule
- Molecular weight: 684.86
- Heavy atoms: 48
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 206.6
- LogP: 1.57
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.18
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Target name: Arabidopsis thaliana
- Target type: ORGANISM
- Target organism: Arabidopsis thaliana

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)C(Nc1cccc(Cl)c1Cl)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL2252809
- Preferred name: 2,3-DICHLOROPHENYLAMINOMETHYLENEBISPHOSPHONIC ACID
- Molecule type: Small molecule
- Molecular weight: 336
- Heavy atoms: 18
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 127.09
- LogP: 2.04
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.53

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: CN1C(=O)[C@](O)(Cc2ccc(O)c(O)c2)N(C)C(=O)[C@@H]1Cc1c[nH]c2cccc([N+](=O)[O-])c12
- Properties:
- ChEMBL ID: CHEMBL2270636
- Preferred name: HYDROXYTHAXTOMIN A
- Molecule type: Small molecule
- Molecular weight: 454.44
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 160.24
- LogP: 1.26
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Pseudomonas aeruginosa NCTC 10490 at 500 ppm after 24 hrs
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: C=CC(C)(C)c1cc2c(O)c3c(c(C(C)(C)C=C)c2oc1=O)OC(C)(C)C=C3
- Properties:
- ChEMBL ID: CHEMBL158198
- Preferred name: CLAUSARIN
- Molecule type: Small molecule
- Molecular weight: 380.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 5.61
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## 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: C=CC(C)(C)c1c(O)c2c(c3ccc(=O)oc13)OC(C)(C)CC2=O
- Properties:
- ChEMBL ID: CHEMBL453806
- Preferred name: CLAUSENIDIN
- Molecule type: Small molecule
- Molecular weight: 328.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.74
- LogP: 3.71
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human PRDX2 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Peroxiredoxin-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- 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 = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 7995.28; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Assay: Human Factor XIa (Haematologic Technologies Inc.) activity was measured at an enzyme concentration of 0.1 U/mL in 150 mM NaCl, 5 mM KCl, 1 mg/mL PEG6000, 50 mM HEPES-NaOH (pH7.4) with 300 μM S-2366 (pyroGlu-Pro-Arg-pNA, Chromogenix).
- Assay organism: Homo sapiens
- Target name: Coagulation factor XI
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(Cl)c2c(F)c(C(=O)N3C[C@@H](C4CCN(S(C)(=O)=O)CC4)C[C@H]3C(=O)Nc3ccc(C(=O)O)cc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL3946619
- Molecule type: Small molecule
- Molecular weight: 605.09
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 129.02
- LogP: 3.81
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18; units nM; pChEMBL 7.75; comment 992355

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccccc1)[C@@H]1C[C@H](N2CCN(S(=O)(=O)c3ccccc3)CC2)CN1C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1
- Properties:
- ChEMBL ID: CHEMBL3965746
- Molecule type: Small molecule
- Molecular weight: 647.16
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 133.63
- LogP: 2.94
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Influenza A virus H1N1
- Assay organism: Influenza A virus
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Cn2c(=O)ccn(C3C=CC(OC(=O)c4ccccc4)C3)c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3133417
- Molecule type: Small molecule
- Molecular weight: 402.45
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 70.3
- LogP: 3.09
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.49

## 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: Cc1cc(C)cc(Cn2c(=O)ccn(C3C=CC(OC(=O)c4ccccc4)C3)c2=O)c1
- Properties:
- ChEMBL ID: CHEMBL3133419
- Molecule type: Small molecule
- Molecular weight: 416.48
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 70.3
- LogP: 3.4
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0