jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
- Assay organism: Homo sapiens
- Target name: Myc proto-oncogene protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
- Properties:
- ChEMBL ID: CHEMBL4551179
- Molecule type: Unknown
- Molecular weight: 401.43
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 116.5
- LogP: 3.43
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.62

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)C(=Cc2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL3287092
- Molecule type: Small molecule
- Molecular weight: 354.35
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 117.09
- LogP: 2.06
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
- Assay organism: Hepacivirus hominis
- Target name: RNA-directed RNA polymerase
- Target type: SINGLE PROTEIN
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc2c(c1)nc(-c1ccc(O)cc1F)n2C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL179256
- Molecule type: Small molecule
- Molecular weight: 354.38
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.35
- LogP: 4.75
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.4; units nM; pChEMBL 8.85

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc2c(c1)nc(-c1ccc(O)cc1)n2C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL179257
- Molecule type: Small molecule
- Molecular weight: 336.39
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.35
- LogP: 4.61
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
- Assay organism: Homo sapiens
- Target name: Dual specificity tyrosine-phosphorylation-regulated kinase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](COC(C)(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5398683
- Molecular weight: 400.55
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 75.61
- LogP: 3.94
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 69; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: COC[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5401217
- Molecular weight: 378.46
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 75.61
- LogP: 3.1
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Oryza sativa (rice) PDHc by spectrophotometric assay
- Assay organism: Oryza sativa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COP(=O)([O-])C(C)OC(=O)COc1ccc(Cl)cc1Cl.[Na+]
- Properties:
- ChEMBL ID: CHEMBL2289238
- Molecule type: Small molecule
- Molecular weight: 365.08
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.89
- LogP: -0.53
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 290; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: COP(=O)([O-])C(OC(=O)COc1ccc(Cl)cc1Cl)c1ccco1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL2253413
- Molecule type: Small molecule
- Molecular weight: 417.11
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 98.03
- LogP: 0.41
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at STING in wildtype human THP1-Dual cells assessed as IRF activation incubated for 24 hrs by QUANTI-Luc reagent based luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: THP1-Dual
- Target name: Stimulator of interferon genes protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CC.CCN(CC)CC.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CSP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5570387
- Molecular weight: 894.86
- Heavy atoms: 59
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 19
- TPSA: 306.67
- LogP: 2.05
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2980; units nM; pChEMBL 5.53

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL5093161
- Molecule type: Unknown
- Molecular weight: 690.55
- Heavy atoms: 44
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 18
- TPSA: 269.22
- LogP: 0.24
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of nybomycin probe (2) binding to pMV206 DNA (unknown origin) with cloned 700476 to 702854 bp of Mycobacterium bovis BCG genome overexpressed in Mycobacterium smegmatis ICHO1036 at 60 uM after 1 hr by agarose gel electrophoresis
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NNC(=O)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL64
- Preferred name: ISONIAZID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 137.14
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 68.01
- LogP: -0.31
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.32

## 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: Cc1cc(=O)n2c3c(c4c(cc13)c(CO)cc(=O)n4C)OC2
- Properties:
- ChEMBL ID: CHEMBL1999880
- Molecule type: Small molecule
- Molecular weight: 298.3
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.46
- LogP: 1
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum IMT K4 harboring Ppcrt M74I, N75E, K76T, A220S, Q271E, N326S mutant gene, Pmdr1 S1034C, N1042D mutant gene and Pfmrp H191Y and S437A mutant gene assessed as incorporation of [3]H hypoxanthine after 48 hrs by scintillation counter
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL303933
- Preferred name: PIPERAQUINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 535.52
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 38.74
- LogP: 5.42
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 64; units nM; pChEMBL 7.19

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@@H](O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL307261
- Preferred name: ARTENIMOL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 284.35
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 2.19
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.02

Answer: 8.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration for Retinoid X receptor alpha activity in CV-1 cells
- Assay organism: Homo sapiens
- Assay cell type: CV-1
- Target name: Retinoic acid receptor RXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1oc(/C=C/C(=O)O)cc1Cc1ccc2c(c1)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL62258
- Molecule type: Small molecule
- Molecular weight: 352.47
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.44
- LogP: 5.63
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 106; units nM; pChEMBL 6.97

## Query Molecule B
- Canonical SMILES: CC1(C)CCC(C)(C)c2cc(C3CCCc4sc(/C=C/C(=O)O)cc43)ccc21
- Properties:
- ChEMBL ID: CHEMBL62537
- Molecule type: Small molecule
- Molecular weight: 394.58
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 6.66
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Vasopressin V1a receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(CCO)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1807278
- Molecule type: Small molecule
- Molecular weight: 423.34
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 3.15
- Rotatable bonds: 9
- Ring count: 2
- 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 = 8.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.37; units nM; pChEMBL 9.43
- type Ki; relation =; value 14.45; units nM; pChEMBL 7.84

## Query Molecule B
- Canonical SMILES: O=C(NCCCO)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1(c2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1807265
- Molecule type: Small molecule
- Molecular weight: 435.35
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 3.25
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to T7-tagged EGFR (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL939
- Preferred name: GEFITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 446.91
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 68.74
- LogP: 4.28
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL553
- Preferred name: ERLOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 393.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.73
- LogP: 3.41
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 9.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli HB101 at 0.5 to 2 times MIC measured after 30 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: O=C(OCc1ccc([N+](=O)[O-])cc1)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL5560346
- Molecular weight: 466.47
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 106.71
- LogP: 3.15
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.34

## 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: [N-]=[N+]=Nc1ccc(COC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)OCc3ccc([N+](=O)[O-])cc3)cn4C3CC3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5558171
- Molecular weight: 641.62
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 172.98
- LogP: 6.14
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ERK phosphorylation in human NCI-H1650 cells at 2 uM after 12 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1650
- Target name: Mitogen-activated protein kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccc(-c2ccc(C(=O)C(Cl)Cl)cc2)cc1[N+](=O)[O-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL4293270
- Molecule type: Small molecule
- Molecular weight: 765.47
- Heavy atoms: 48
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 86.51
- LogP: 5.71
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.02

## 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=C(CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccc(-c2ccc(C(=O)C(Cl)Cl)cc2)cc1[N+](=O)[O-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL4286048
- Molecule type: Small molecule
- Molecular weight: 751.44
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 86.51
- LogP: 5.32
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)C(C)C(=O)c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL578815
- Molecule type: Small molecule
- Molecular weight: 239.75
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 3.25
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1744; units nM; pChEMBL 5.76

## Query Molecule B
- Canonical SMILES: CC(NC(C)(C)C)C(=O)c1cc(F)cc(F)c1
- Properties:
- ChEMBL ID: CHEMBL577501
- Molecule type: Small molecule
- Molecular weight: 241.28
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.1
- LogP: 2.92
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human BACE2 by FRET assay
- Assay organism: Homo sapiens
- Target name: Beta-secretase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC1=NC(c2ccccc2)(c2ccccc2)C2=NCCCN12
- Properties:
- ChEMBL ID: CHEMBL582044
- Molecule type: Small molecule
- Molecular weight: 290.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.98
- LogP: 2.36
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38300; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C
- Properties:
- ChEMBL ID: CHEMBL566200
- Molecule type: Small molecule
- Molecular weight: 386.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.81
- LogP: 3.1
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Pharmacological Assay: For TLR8 and TLR7 activity testing, HEK-Blue human TLR8 or TLR7 cells (Invivogen, San Diego, Calif., USA) are used, respectively. These cells are designed for studying the stimulation of human TLR8 or TLR7 by monitoring the activation of NF-κB. A SEAP (secreted embryonic alkaline phosphatase) reporter gene is placed under the control of the IFN-b minimal promoter fused to five NF-κB and AP-1-binding sites. Therefore the reporter expression is regulated by the NF-κB promoter upon stimulation of human TLR8 or TLR7 for 20 hours. The cell culture supernatant SEAP reporter activity was determined using Quanti Blue kit (Invivogen, San Diego, Ca, USA) at a wavelength of 640 nm, a detection medium that turns purple/blue in the presence of alkaline phosphatase.
- Assay organism: Homo sapiens
- Target name: Toll-like receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)N3CCC(CNc4ccccc4)C3)cc2N=C(N)C1
- Properties:
- ChEMBL ID: CHEMBL5907570
- Molecular weight: 487.65
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.03
- LogP: 4.69
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6980; units nM; pChEMBL 5.16; comment 818364

## Query Molecule B
- Canonical SMILES: CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)N3CC(OCc4ccccc4)C3)cc2N=C(N)C1
- Properties:
- ChEMBL ID: CHEMBL5866738
- Molecular weight: 474.61
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.23
- LogP: 4.15
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.82