jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in Kunming mouse assessed as shiny fur at 500 mg/kg, po administered for 3 days measured during compound dosing and following 14 days
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cc2cc3c(cc2s1)OCO3
- Properties:
- ChEMBL ID: CHEMBL1093038
- Molecule type: Small molecule
- Molecular weight: 250.27
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 44.76
- LogP: 2.81
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.77

## 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: CCOC(=O)c1cc2ccc(OC)cc2o1
- Properties:
- ChEMBL ID: CHEMBL3415232
- Molecule type: Small molecule
- Molecular weight: 220.22
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.67
- LogP: 2.62
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antidiabetic activity against streptozotocin-induced Wistar rat assessed as increase in TNF-alpha level in Pancreas at 10 mg/kg, po measured upto 35 days
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOc1cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL5570132
- Molecular weight: 400.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 109.98
- LogP: 3.94
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.44

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

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

## Query Molecule B
- Canonical SMILES: O=C1S/C(=C\c2ccc(Cl)cc2Cl)C(=O)N1Cc1cccc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL5593340
- Molecular weight: 409.25
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 80.52
- LogP: 5.14
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant human IL-15 by SPR assay
- Assay organism: Homo sapiens
- Target name: Interleukin-15
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4102828
- Molecule type: Small molecule
- Molecular weight: 489.39
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.7
- LogP: 3.69
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 48400; units nM; pChEMBL 4.32

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4066271
- Molecule type: Small molecule
- Molecular weight: 564.71
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 113.16
- LogP: 4.74
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of capsid protein VP1 in Enterovirus 71 (FY)-Luc infected in human RD cells assessed as reduction in virus-induced cell death preincubated for 24 hrs followed by fluorescein substrate addition and measured after 5 mins by chemiluminescence analysis
- Assay organism: Enterovirus A71
- Assay cell type: RD
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCO/N=C/c1ccc(OCCCCCN2CCN(c3ccnc(N)c3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4473470
- Molecule type: Unknown
- Molecular weight: 411.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.28
- LogP: 3.53
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.07; units nM; pChEMBL 10.14

## Query Molecule B
- Canonical SMILES: Cc1nc(-c2ccc(OCCCCCN3CCN(c4ccnc(N)c4)C3=O)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL4444072
- Molecule type: Unknown
- Molecular weight: 422.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 110.61
- LogP: 3.51
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal His-tagged human AKR1C3 expressed in Escherichia coli BL21(Condon Plus) competent cells using 9,10-phenanthrenequinone as substrate in presence of NADPH
- Assay organism: Homo sapiens
- Target name: Aldo-keto reductase family 1 member C3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL1481
- Preferred name: GLIMEPIRIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 490.63
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 124.68
- LogP: 3.07
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 850; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1
- Properties:
- ChEMBL ID: CHEMBL427216
- Preferred name: GLICLAZIDE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 323.42
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 78.51
- LogP: 1.63
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 4.71
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Target name: Tyrosine-protein kinase TEC
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL188851
- Molecule type: Small molecule
- Molecular weight: 186.21
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.99
- LogP: 2.19
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- 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 Kd; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: O=c1ccc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL186422
- Molecule type: Small molecule
- Molecular weight: 145.16
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 32.86
- LogP: 1.53
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of colony formation in human T47D cells at 10 uM incubated for 2 weeks in presence of tamoxifen by crystal violet staining based assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5566756
- Molecular weight: 3337.97
- Heavy atoms: 235
- Hydrogen bond donors: 59
- Hydrogen bond acceptors: 46
- TPSA: 1546.67
- LogP: -15.74
- Rotatable bonds: 120
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5566871
- Molecular weight: 2651.12
- Heavy atoms: 186
- Hydrogen bond donors: 52
- Hydrogen bond acceptors: 38
- TPSA: 1340.4
- LogP: -16.38
- Rotatable bonds: 99
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of potassium-induced contractions in rabbit aorta strips.
- Assay organism: Oryctolagus cuniculus
- Assay tissue: Aorta
- Target name: Oryctolagus cuniculus
- Target type: ORGANISM
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CSC1=NC2/C(=C(/O)OCCCCCSc3ccccc32)C(C)=N1
- Properties:
- ChEMBL ID: CHEMBL282706
- Molecule type: Small molecule
- Molecular weight: 362.52
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 54.18
- LogP: 4.98
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100; units nM; pChEMBL 7
- type IC50; relation =; value 3900; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: CSC1=NC2/C(=C(/O)OCCCCCSc3ccc([N+](=O)[O-])cc32)C(C)=N1
- Properties:
- ChEMBL ID: CHEMBL25763
- Molecule type: Small molecule
- Molecular weight: 407.52
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 97.32
- LogP: 4.89
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against suramin sensitive Trypanosoma brucei Squib427 trypomastigotes assessed as reduction in parasitic cell viability measured after 72 hrs by resazurin dye based fluorimetric analysis
- Assay organism: Trypanosoma brucei
- Target name: Trypanosoma brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(N)=O
- Properties:
- ChEMBL ID: CHEMBL4465919
- Molecule type: Unknown
- Molecular weight: 419.53
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 84.99
- LogP: 3.38
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL4473824
- Molecule type: Unknown
- Molecular weight: 476.58
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 114.09
- LogP: 2.5
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells assessed as reduction in cell viability after overnight incubation by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1)Oc1ccc(Cl)cc1C(=O)Nc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL4458601
- Molecule type: Unknown
- Molecular weight: 434.8
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 6.22
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9800; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: O=C(NC1CCCCC1)Oc1ccccc1C(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3763309
- Molecule type: Small molecule
- Molecular weight: 338.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 4.36
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Modulation of prolink-tagged human CXCR7 expressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment after 30 mins by beta-galactosidase reporter assay
- Assay organism: Homo sapiens
- Target name: Atypical chemokine receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccn2ccnc2c1N1CCCN(CC2CCN(C(=O)[C@H]3C[C@@H]4CC[C@H]3O4)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL4072602
- Molecule type: Small molecule
- Molecular weight: 465.64
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.32
- LogP: 3.21
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: CCc1ccn2ccnc2c1N1CCCN([C@@H](CC(N)=O)C2CCN(C(=O)[C@H]3C[C@@H]4CC[C@H]3O4)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL4084050
- Molecule type: Small molecule
- Molecular weight: 522.69
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 96.41
- LogP: 2.46
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Irreversible inhibition of GST-tagged ERBB1 (unknown origin) (Met-668 to Ala-1211 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in Glu/Tyr copolymer phosphorylation after 6 mins by ELISA
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
- Properties:
- ChEMBL ID: CHEMBL3968417
- Molecule type: Small molecule
- Molecular weight: 400.85
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.04
- LogP: 3.62
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.61

## 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: CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cc4ccccn4)cc3)ncnc2cn1
- Properties:
- ChEMBL ID: CHEMBL3969056
- Molecule type: Small molecule
- Molecular weight: 439.52
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 95.93
- LogP: 3.81
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of pig pancreatic elastase at 0.1 mM
- Assay organism: Sus scrofa
- Target name: Pancreatic elastase
- Target type: PROTEIN FAMILY
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: C=CCCC(=O)N1CC(CCC=C)C1=O
- Properties:
- ChEMBL ID: CHEMBL454297
- Molecule type: Small molecule
- Molecular weight: 207.27
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.38
- LogP: 1.9
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- 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: C=CCCCC1CN(C(=O)CCC=C)C1=O
- Properties:
- ChEMBL ID: CHEMBL487449
- Molecule type: Small molecule
- Molecular weight: 221.3
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.38
- LogP: 2.29
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibitory activity against HSV-2 in vero cells; NA= not active
- Assay organism: herpes simplex virus
- Assay cell type: Vero
- Target name: Human alphaherpesvirus 2
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 2

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)c2c(=O)c3cccc(Cl)c3[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL252243
- Molecule type: Small molecule
- Molecular weight: 259.69
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 53.09
- LogP: 3.35
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.61

## 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: COc1cc(O)c2c(=O)c3cccc(Cl)c3[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL404047
- Molecule type: Small molecule
- Molecular weight: 275.69
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 62.32
- LogP: 3.05
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against schizonts of chloroquine-sensitive Plasmodium berghei ANKA 2.34 after 16 hrs
- Assay organism: Plasmodium berghei
- Target name: Plasmodium berghei
- Target type: ORGANISM
- Target organism: Plasmodium berghei

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL2204619
- Molecule type: Small molecule
- Molecular weight: 420.55
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.73
- LogP: 3.6
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3230; units nM; pChEMBL 5.49

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H]1NC(=O)CNC1=O
- Properties:
- ChEMBL ID: CHEMBL2205315
- Molecule type: Small molecule
- Molecular weight: 156.18
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: -0.74
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.49