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: Inhibition of ram seminal vesicle COX1 assessed as PGE2 production by enzyme immunoassay
- Assay organism: Ovis aries
- Assay tissue: Seminal vesicle
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Ovis aries

## Reference Molecule A
- Canonical SMILES: C/C=C/c1ccc2oc(-c3ccc(O)cc3O)cc2c1
- Properties:
- ChEMBL ID: CHEMBL2147420
- Molecule type: Small molecule
- Molecular weight: 266.3
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 53.6
- LogP: 4.54
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3800; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: C/C=C/c1ccc2oc(-c3ccc(O)cc3OC)cc2c1
- Properties:
- ChEMBL ID: CHEMBL2147423
- Preferred name: RATANIAPHENOL III
- Molecule type: Small molecule
- Molecular weight: 280.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.6
- LogP: 4.85
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of pentagastrin-stimulated acid secretion in po dosed Beagle dog fistula model assessed as elevation of intragastric pH
- Assay organism: Canis lupus familiaris
- Target name: Canis familiaris
- Target type: ORGANISM
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: CC(=O)CNC(=O)c1cc2c(nc(C)n2C)c2c1CC[C@@H](c1ccccc1C)O2
- Properties:
- ChEMBL ID: CHEMBL1094390
- Molecule type: Small molecule
- Molecular weight: 391.47
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.22
- LogP: 3.58
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.74

## 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: Cc1nc2c3c(c(C(=O)N(C)C)cc2n1C)CC[C@@H](c1ccc(Cl)cc1)O3
- Properties:
- ChEMBL ID: CHEMBL1097164
- Molecule type: Small molecule
- Molecular weight: 383.88
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.36
- LogP: 4.3
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Average Binding Constant for LCK; NA=Not Active at 10 uM
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase Lck
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL24828
- Preferred name: VANDETANIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 475.36
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 62.74
- LogP: 4.43
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.59

## 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 Kd; relation =; value 61; units nM; pChEMBL 7.21

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL535
- Preferred name: SUNITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 398.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in mitochondrial complex I activity in human HCT-116 cells at 20 uM incubated for 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL377324
- Preferred name: GINKGETIN
- Molecule type: Small molecule
- Molecular weight: 566.52
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 159.8
- LogP: 5.74
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.2

## 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: COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1-c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12
- Properties:
- ChEMBL ID: CHEMBL378188
- Preferred name: BILOBETIN
- Molecule type: Small molecule
- Molecular weight: 552.49
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 170.8
- LogP: 5.44
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: HTS fluorescence polarization-based dose response confirmatory screen for the Siah-1 primary assay utilizing an alternative fluorophore, fluorescein-labeled plectin. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1817, AID1826]
- Assay organism: Homo sapiens
- Target name: Plectin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc(/N=C/c2sc3ccccc3c2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3195461
- Molecule type: Small molecule
- Molecular weight: 287.77
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.59
- LogP: 5.01
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## 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 200000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: C=CCn1c(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
- Properties:
- ChEMBL ID: CHEMBL1612112
- Molecule type: Small molecule
- Molecular weight: 518.62
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 111.02
- LogP: 4.71
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PTP1B (1 to 411 residues) expressed in Escherichia coli BL21 (DE3) using GNGDpYMPMSPKS as phosphopeptide substrate incubated for 30 mins by malachite green reagent assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)cc2c1
- Properties:
- ChEMBL ID: CHEMBL1208413
- Molecule type: Small molecule
- Molecular weight: 308.31
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.94
- LogP: 0.74
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.85

## 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=C1CN(c2ccc(-c3ccc[nH]3)cc2O)S(=O)(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5265859
- Molecular weight: 293.3
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 102.5
- LogP: 0.57
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Norovirus Genogroup 1 infected in human HG23 cells
- Assay organism: Norovirus
- Assay cell type: HG23
- Target name: Norovirus
- Target type: ORGANISM
- Target organism: Norovirus

## Reference Molecule A
- Canonical SMILES: Nc1ncc(F)c2c1ncn2C1=C[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5279888
- Molecular weight: 280.26
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 117.42
- LogP: -0.66
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 640; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
- Properties:
- ChEMBL ID: CHEMBL438605
- Molecule type: Small molecule
- Molecular weight: 257.25
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.83
- LogP: -2.17
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GST-tagged human recombinant VEGFR2 kinase expressed in Sf9 insect cells by radiometric protein kinase assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)c1ccc(OC)c(Nc2cn(-c3cccc(-c4ccccn4)c3)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL3633696
- Molecule type: Small molecule
- Molecular weight: 435.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99
- LogP: 3.88
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42000; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4ccccn4)c3)o2)c1
- Properties:
- ChEMBL ID: CHEMBL194176
- Molecule type: Small molecule
- Molecular weight: 435.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 94.32
- LogP: 4.95
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human CK after 7 days by SRB assay
- Assay organism: Homo sapiens
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Nc1nc(NC2CC2)c2ncn(CCOCP(=O)(O)O)c2n1
- Properties:
- ChEMBL ID: CHEMBL223160
- Molecule type: Small molecule
- Molecular weight: 328.27
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 148.41
- LogP: 0.13
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.41

## 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 EC50; relation =; value 1380; units nM; pChEMBL 5.86

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 4.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Neisseria meningitidis wild type apo heme oxygenase expressed in Escherichia coli BL21(DE3) pLysS by spectrofluorimetric analysis
- Assay organism: Neisseria meningitidis
- Target name: Biliverdin-producing heme oxygenase
- Target type: SINGLE PROTEIN
- Target organism: Neisseria meningitidis

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=N/Cc2ccco2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3979916
- Molecule type: Small molecule
- Molecular weight: 231.25
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.96
- LogP: 2.61
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.82

## 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 Kd; comment Active

## Query Molecule B
- Canonical SMILES: O=C(O)C(=O)Cc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL485012
- Molecule type: Small molecule
- Molecular weight: 203.2
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 70.16
- LogP: 1.36
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## 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 reduction in cell viability 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: O=c1oc2cccn2c2ccc(-c3ccccc3)cc12
- Properties:
- ChEMBL ID: CHEMBL4069534
- Molecule type: Small molecule
- Molecular weight: 261.28
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.62
- LogP: 3.71
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 93460; units nM; pChEMBL 4.03

## Query Molecule B
- Canonical SMILES: O=c1oc2cccn2c2ccc(-c3ccc(-c4ccccc4)cc3)cc12
- Properties:
- ChEMBL ID: CHEMBL4090550
- Molecule type: Small molecule
- Molecular weight: 337.38
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.62
- LogP: 5.38
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HCT-15 cells at 20 ug/mL after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-15
- Target name: HCT-15
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1[C@H](OC(C)=O)C[C@H]2[C@@](C)(COC(C)=O)C[C@H](O)C[C@]2(C)[C@H]1CC/C(C)=C\COC(C)=O
- Properties:
- ChEMBL ID: CHEMBL452749
- Molecule type: Small molecule
- Molecular weight: 464.6
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.13
- LogP: 4.13
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.33

## 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=C1[C@H](O)C[C@H]2[C@@](C)(COC(C)=O)C[C@H](O)C[C@]2(C)[C@H]1CC/C(C)=C\COC(C)=O
- Properties:
- ChEMBL ID: CHEMBL452748
- Molecule type: Small molecule
- Molecular weight: 422.56
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.56
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC BAA-44 assessed as cell death at 0.5 uM incubated for 15 to 120 mins in dark followed by blue light illumination
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc2C=C4)C=C3)cc1
- Properties:
- ChEMBL ID: CHEMBL138602
- Molecule type: Small molecule
- Molecular weight: 706.83
- Heavy atoms: 54
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 106.3
- LogP: 7.5
- Rotatable bonds: 5
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 3
- Fraction Csp3: 0.07
- QED: 0.16

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

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

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2326208
- Molecule type: Unknown
- Molecular weight: 2749.19
- Heavy atoms: 200
- Hydrogen bond donors: 29
- Hydrogen bond acceptors: 29
- TPSA: 929.6
- LogP: 2.89
- Rotatable bonds: 63
- Ring count: 17
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat brain PKC
- Assay organism: Rattus norvegicus
- Target name: Protein kinase C (PKC)
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COCc1cc(O)c(O)c(O)c1-c1c(COC)cc(O)c(O)c1O.Cl
- Properties:
- ChEMBL ID: CHEMBL537897
- Molecule type: Small molecule
- Molecular weight: 374.77
- Heavy atoms: 25
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 139.84
- LogP: 2.3
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: Cl.Cn1cc(C2=C(c3ccc4cc5n(c4c3)CCC(CN)C5)C(=O)NC2=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL541401
- Molecule type: Small molecule
- Molecular weight: 460.97
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 82.05
- LogP: 3.64
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 harboring reverse transcriptase K103N 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: C=CCNc1cc(Oc2c(C)cc(/C=C/C#N)cc2C)nc(Nc2ccc(C#N)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4226198
- Molecule type: Small molecule
- Molecular weight: 422.49
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 106.65
- LogP: 5.64
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4.8; units nM; pChEMBL 8.32

## Query Molecule B
- Canonical SMILES: Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
- Properties:
- ChEMBL ID: CHEMBL57
- Preferred name: NEVIRAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.12
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.99