jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
- Assay organism: Rattus norvegicus
- Target name: Nitric oxide synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)cc2Cl)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL479667
- Molecule type: Small molecule
- Molecular weight: 444.84
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 75
- LogP: 3.21
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: Cc1cc(N)nc(C[C@H]2CNC[C@H]2N(C)CCN(C)CCc2cccc(F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL520772
- Molecule type: Small molecule
- Molecular weight: 399.56
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 57.42
- LogP: 2.35
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against HEK293 cells overexpressing hACE2 assessed as reduction in cell viability at >6 uM incubated for 48 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cnc3[nH]cc(C#Cc4cccnc4)c3c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4439128
- Molecule type: Unknown
- Molecular weight: 355.4
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.03
- LogP: 4.04
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.56

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

## Query Molecule B
- Canonical SMILES: C(#Cc1c[nH]c2ncc(-c3ccc4c(c3)OCC3COCCN43)cc12)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL5557266
- Molecular weight: 408.46
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.27
- LogP: 3.62
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity on HEK293 cells transiently transfected with plasmids encoding the rat Opioid receptor mu 1
- Assay cell type: HEK293
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N=C(N)NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
- Properties:
- ChEMBL ID: CHEMBL2112374
- Molecule type: Small molecule
- Molecular weight: 485.59
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 130.62
- LogP: 2.56
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 66; units nM; pChEMBL 7.18

## Query Molecule B
- Canonical SMILES: N=C(N)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
- Properties:
- ChEMBL ID: CHEMBL96525
- Molecule type: Small molecule
- Molecular weight: 470.57
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 118.59
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 7.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of EPHB4 up to 100 uM
- Target name: Ephrin type-B receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ncnc2c1ncn2CC(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL519976
- Molecule type: Small molecule
- Molecular weight: 268.28
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.9
- LogP: 1.72
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.67

## 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: Nc1ncnc2c1ncn2CC(=O)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL504135
- Molecule type: Small molecule
- Molecular weight: 254.25
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.58
- LogP: 0.69
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antihypertensive activity in rat spontaneous hypertensive model assessed as reduction in diastolic blood pressure at 30 mg/kg, po up to 10 hrs
- Assay organism: Rattus norvegicus
- Assay tissue: Artery
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCC(=O)N(Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1)[C@H](C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL2017294
- Molecule type: Small molecule
- Molecular weight: 423.47
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 116.5
- LogP: 3.54
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.57

## 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: CCCC(=O)N(Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1)[C@H](C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL2017293
- Molecule type: Small molecule
- Molecular weight: 437.5
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 116.5
- LogP: 3.93
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: The following Table shows the activity of selected compounds of this invention in the BTK, TEC, BLK, LYN, LCK inhibition assay.
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3)cc2)c2cnccn12
- Properties:
- ChEMBL ID: CHEMBL6019588
- Molecular weight: 440.5
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 68.96
- LogP: 5.05
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5500; units nM; pChEMBL 5.26; comment 1243056

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2cnccn12
- Properties:
- ChEMBL ID: CHEMBL5926724
- Molecular weight: 458.49
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 68.96
- LogP: 5.19
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in CF1 albino mouse at 50 mg/kg, ip after 4 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1(C)C(C)(C)C1(Br)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL499288
- Molecule type: Small molecule
- Molecular weight: 220.11
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 43.09
- LogP: 1.67
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- 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: CC1(C)C(C)(C)C1(Br)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL498755
- Molecule type: Small molecule
- Molecular weight: 221.09
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 2.27
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV-1 NL4-3 harboring reverse transcriptase Y181C mutant infected in human MAGI-CCR5 cells assessed as reduction in viral infection after 48 hrs by fluorescence based beta-galactosidase reporter gene 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: 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 IC50; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2cc3ccccc3s2)NC(=O)N1
- Properties:
- ChEMBL ID: CHEMBL4083051
- Molecule type: Small molecule
- Molecular weight: 428.54
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.81
- LogP: 5.68
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human SHP1 (243 to 541 residues) phosphatase activity expressed in Escherichia coli incubated for 20 mins by spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1697771
- Preferred name: REBAMIPIDE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 370.79
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 99.26
- LogP: 2.61
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.64

## 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: O=C1/C(=N/Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5288934
- Molecular weight: 465.45
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 154.57
- LogP: 3.06
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HEK293T cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: HEK-293T
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)-c1n[nH]c(/C=C/C(=O)c3ccc(OC)c(OC)c3)c1C2
- Properties:
- ChEMBL ID: CHEMBL4457305
- Molecule type: Unknown
- Molecular weight: 376.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.44
- LogP: 3.9
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33000; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)-c1n[nH]c(/C=C/C(=O)c3ccc4c(c3)OCO4)c1C2
- Properties:
- ChEMBL ID: CHEMBL4443343
- Molecule type: Unknown
- Molecular weight: 390.4
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.67
- LogP: 3.62
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human PTK2 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Focal adhesion kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 47.61; units nM; pChEMBL 7.32

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of eel acetylcholinesterase (AChE) activity by 50%
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: Cn1cc[n+](COCc2ccccc2)c1/C=N/O.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL284692
- Molecule type: Small molecule
- Molecular weight: 281.74
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.63
- LogP: -1.7
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50000; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: Cn1cc[n+](COC[n+]2ccccc2/C=N/O)c1/C=N/O.[Cl-].[Cl-]
- Properties:
- ChEMBL ID: CHEMBL538352
- Molecule type: Small molecule
- Molecular weight: 362.22
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.1
- LogP: -6.14
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against human Adenosine A2a receptor (hA2a)
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CCCN(C(=O)c2cc(N)n3nc(-c4ccc(Br)o4)nc3c2)C1
- Properties:
- ChEMBL ID: CHEMBL323945
- Molecule type: Small molecule
- Molecular weight: 404.27
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.66
- LogP: 3.21
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: CCN(CCc1ccccn1)C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1
- Properties:
- ChEMBL ID: CHEMBL113468
- Molecule type: Small molecule
- Molecular weight: 455.32
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.55
- LogP: 3.43
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 7.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus simulans 22 assessed as inhibition of bacterial growth incubated for 16 hrs in presence of UDP-MurNAc-pp by broth microdilution assay
- Assay organism: Staphylococcus simulans
- Target name: Staphylococcus simulans
- Target type: ORGANISM
- Target organism: Staphylococcus simulans

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CNC(=O)[C@@H](CC(=O)c2ccccc2N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)[C@H]2CCCCN2C1=O
- Properties:
- ChEMBL ID: CHEMBL4778223
- Molecule type: Unknown
- Molecular weight: 1645.75
- Heavy atoms: 117
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 23
- TPSA: 696.03
- LogP: -5.42
- Rotatable bonds: 35
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.01

## 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: CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O
- Properties:
- ChEMBL ID: CHEMBL4779425
- Molecule type: Unknown
- Molecular weight: 1587.67
- Heavy atoms: 113
- Hydrogen bond donors: 23
- Hydrogen bond acceptors: 21
- TPSA: 677.52
- LogP: -5.81
- Rotatable bonds: 34
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal histidine-tagged human full length JNK3 by radiometric filter binding assay
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1Cl)C(c1cccc(Cl)c1)=NCC2
- Properties:
- ChEMBL ID: CHEMBL1088633
- Molecule type: Small molecule
- Molecular weight: 306.19
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 21.59
- LogP: 4.4
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 125.89; units nM; pChEMBL 6.9

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1Cl)C(c1ccc(Cl)c(Cl)c1)=NCC2
- Properties:
- ChEMBL ID: CHEMBL1087421
- Molecule type: Small molecule
- Molecular weight: 340.64
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 21.59
- LogP: 5.05
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.3