jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: Effective dose to inhibit staurosporine-induced apoptosis in SK W6.4 cells (Type I); NE=no effect
- Assay organism: Homo sapiens
- Assay cell type: SKW 6.4
- Target name: SKW 6.4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC/C=C/C1=C(CO)C(=O)[C@H]2O[C@H]2C1=O
- Properties:
- ChEMBL ID: CHEMBL123059
- Molecule type: Small molecule
- Molecular weight: 236.27
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.9
- LogP: 0.94
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.57

## 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 ED50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCC/C=C/C1=C(CO)[C@H](O)[C@H]2O[C@H]2C1=O
- Properties:
- ChEMBL ID: CHEMBL126036
- Molecule type: Small molecule
- Molecular weight: 238.28
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.06
- LogP: 0.73
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in albino Mus musculus (mouse) assessed as motor impairment at 30 mg/kg, ip after 4 hr relative to control
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: NC(=S)N1N=C(c2ccccn2)CC1c1ccc(OCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2296222
- Molecule type: Small molecule
- Molecular weight: 388.5
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.74
- LogP: 4.06
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-toxic

## Query Molecule B
- Canonical SMILES: CCNC(=S)N1N=C(c2ccccn2)CC1c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2296213
- Molecule type: Small molecule
- Molecular weight: 360.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.52
- LogP: 4.28
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of topoisomerase 1-mediated DNA relaxation
- Target name: DNA topoisomerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCc1c(C(c2[nH]c3cc(Br)ccc3c2CCNC(=O)C(F)(F)F)c2c[nH]c3ccccc23)[nH]c2cc(Br)ccc12
- Properties:
- ChEMBL ID: CHEMBL406538
- Molecule type: Small molecule
- Molecular weight: 701.39
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 2
- TPSA: 102.49
- LogP: 7.56
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.11

## 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 IC50; relation =; value 8000; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: NCCc1c(C(c2[nH]c3cc(Br)ccc3c2CCNC(=O)C(F)(F)F)c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[nH]c2cc(Br)ccc12
- Properties:
- ChEMBL ID: CHEMBL406537
- Molecule type: Small molecule
- Molecular weight: 841.55
- Heavy atoms: 51
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 125.77
- LogP: 8.27
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Binding intensity
- Label type: binary
- Binary semantics: activity
- Target name: Receptor-type tyrosine-protein phosphatase C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCC/N=C(\c1ccccc1)C1C(=O)NC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL331579
- Molecule type: Small molecule
- Molecular weight: 317.3
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 124.93
- LogP: 0.32
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.4

## 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 Binding intensity; comment Not Active

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)Oc1ccc(C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(OS(C)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL115198
- Molecule type: Small molecule
- Molecular weight: 550.53
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 197.41
- LogP: 3.04
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells 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: O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL36327
- Preferred name: EPICATECHIN GALLATE
- Molecule type: Small molecule
- Molecular weight: 442.38
- Heavy atoms: 32
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 177.14
- LogP: 2.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 76000; units nM; pChEMBL 4.12

## Query Molecule B
- Canonical SMILES: O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL483083
- Preferred name: CATECHIN GALLATE
- Molecule type: Small molecule
- Molecular weight: 442.38
- Heavy atoms: 32
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 177.14
- LogP: 2.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human full length GST-tagged MELK expressed in baculovirus expression system using serine/threonine-21 peptide as substrate at 10 uM by Z'-LYTE assay
- Assay organism: Homo sapiens
- Target name: Maternal embryonic leucine zipper kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(CSc2ncnc3[nH]cnc23)cc1
- Properties:
- ChEMBL ID: CHEMBL397434
- Molecule type: Small molecule
- Molecular weight: 242.31
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 2.65
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.57

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Clc1cccc(CSc2ncnc3[nH]cnc23)c1
- Properties:
- ChEMBL ID: CHEMBL4754930
- Molecule type: Unknown
- Molecular weight: 276.75
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 3.3
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration required for antiviral activity against HIV strain 214 by XTT assay
- Assay organism: Human immunodeficiency virus
- Target name: Human immunodeficiency virus
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3138187
- Molecule type: Small molecule
- Molecular weight: 767.88
- Heavy atoms: 53
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 115.06
- LogP: 12.75
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Escherichia coli incubated for 4 days by broth microdilution method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: COc1ccc(C[C@@H]2COc3c(OC)c(OC)cc(O)c3C2=O)cc1O
- Properties:
- ChEMBL ID: CHEMBL3594091
- Molecule type: Small molecule
- Molecular weight: 360.36
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 94.45
- LogP: 2.56
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.85

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(O)c2c(c1)OC[C@@](O)(Cc1ccc(O)cc1)C2=O
- Properties:
- ChEMBL ID: CHEMBL3594096
- Molecule type: Small molecule
- Molecular weight: 316.31
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.22
- LogP: 1.66
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo induction of p21 upregulation in human SJSA1 cell tumor xenografted in SCID mouse at 100 mg/kg administered as single dose through oral gavage measured at 6 and 24 hrs post last dose by Western blot analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(NC12CCC(C(=O)O)(CC1)CC2)[C@@H]1NC2(CCC(F)(F)CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
- Properties:
- ChEMBL ID: CHEMBL4071840
- Molecule type: Small molecule
- Molecular weight: 650.53
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 107.53
- LogP: 6.32
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.31

## 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)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL2381408
- Preferred name: SAR-405838
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 562.51
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 90.46
- LogP: 5.3
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC6 (unknown origin) incubated for 30 mins in presence of BSA and DTT by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSSCC/C=C/[C@@H]2CC(=O)NCc3nc(cs3)C3=N[C@@](C)(CS3)C(=O)N[C@@H](C(C)C)C(=O)O2)OC1=O
- Properties:
- ChEMBL ID: CHEMBL3329621
- Molecule type: Small molecule
- Molecular weight: 991.34
- Heavy atoms: 64
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 18
- TPSA: 219.5
- LogP: 5.22
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 61; units nM; pChEMBL 7.21

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSSC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL3329622
- Molecule type: Small molecule
- Molecular weight: 772.05
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 174.38
- LogP: 5.03
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 13
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1cc(C(=O)NCCO)c(Sc2ccccc2)cc1Br
- Properties:
- ChEMBL ID: CHEMBL4593681
- Molecule type: Unknown
- Molecular weight: 431.33
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.49
- LogP: 1.97
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Sc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4437818
- Molecule type: Unknown
- Molecular weight: 443.39
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 89.26
- LogP: 3.78
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity was evaluated against leukemia cell line CCRF-CEM(human acute T lymphoblastic leukemia).
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=Nc1c2cc(Cl)ccc2n2nnc3ccccc3c12
- Properties:
- ChEMBL ID: CHEMBL87702
- Molecule type: Small molecule
- Molecular weight: 282.69
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.62
- LogP: 4.09
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## 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: O=Nc1c2ccccc2n2nnc3ccccc3c12
- Properties:
- ChEMBL ID: CHEMBL85916
- Molecule type: Small molecule
- Molecular weight: 248.24
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.62
- LogP: 3.43
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 Clade F (BZ162) infected in human PBMC assessed as reduction in p24 antigen production
- 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)N[C@H](C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL3358176
- Molecule type: Small molecule
- Molecular weight: 467.98
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.92
- LogP: 5.16
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.6; units nM; pChEMBL 8.8

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL3358175
- Molecule type: Small molecule
- Molecular weight: 467.98
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.92
- LogP: 5.16
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 8.31
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: NA
- Label type: binary
- Binary semantics: activity
- Target name: Neutrophil elastase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1
- Properties:
- ChEMBL ID: CHEMBL281124
- Molecule type: Small molecule
- Molecular weight: 569.55
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 159.41
- LogP: 3.17
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.2

## 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 NA; comment Not Active

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4cccc(OC)c4)ncc(N)c3=O)nc2c1
- Properties:
- ChEMBL ID: CHEMBL26285
- Molecule type: Small molecule
- Molecular weight: 581.59
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 168.64
- LogP: 3.04
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha2-beta4
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Clc1ccc(C2CC3CCC2N3)cn1
- Properties:
- ChEMBL ID: CHEMBL6623
- Preferred name: EPIBATIDINE
- Molecule type: Small molecule
- Molecular weight: 208.69
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.92
- LogP: 2.34
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.1; units nM; pChEMBL 10.02

## Query Molecule B
- Canonical SMILES: CN1CCC[C@H]1COc1cncc(C#Cc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL346301
- Molecule type: Small molecule
- Molecular weight: 292.38
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 25.36
- LogP: 2.95
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.3