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: Antagonist activity at beta-2 AR (unknown origin) overexpressed in HEK293 cell membrane assessed as inhibition of ISO-induced cAMP production at EC80 preincubated for 15 mins followed by agonist addition measured after 30 mins by TR-FRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)NC[C@H](O)COc1ccc(CCCCN=[N+]=[N-])cc1
- Properties:
- ChEMBL ID: CHEMBL5562644
- Molecular weight: 306.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 90.25
- LogP: 3.06
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4786.3; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: C=CCc1ccccc1OC[C@@H](O)CNCCCc1cn(CCCc2ccc(OC[C@@H](O)CNC(C)C)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL5556781
- Molecular weight: 565.76
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 113.69
- LogP: 3.34
- Rotatable bonds: 21
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 8.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
- Assay organism: Rattus norvegicus
- Target name: Synaptic vesicular amine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: OC[C@H](O)CN1[C@@H](CCc2cccc(F)c2)CCC[C@H]1CCc1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL3133702
- Molecule type: Small molecule
- Molecular weight: 403.51
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 4.11
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: FC(F)Oc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OC(F)F)cc3)N2)cc1
- Properties:
- ChEMBL ID: CHEMBL3133793
- Molecule type: Small molecule
- Molecular weight: 425.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 30.49
- LogP: 5.97
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: MDA-MB-453
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CP(C)(=O)c1ccc(F)c2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
- Properties:
- ChEMBL ID: CHEMBL5573695
- Molecular weight: 443.49
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 82.7
- LogP: 4.39
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: CP(C)(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
- Properties:
- ChEMBL ID: CHEMBL5574236
- Molecular weight: 425.5
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 82.7
- LogP: 4.25
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 in human liver microsomes preincubated for 5 mins followed by NADPH addition and measured after 5 mins by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12
- Properties:
- ChEMBL ID: CHEMBL4297310
- Preferred name: DORDAVIPRONE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 386.5
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.15
- LogP: 3.17
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10600; units nM; pChEMBL 4.97

## Query Molecule B
- Canonical SMILES: O=c1c2c(n3ccnc3n1Cc1ccc(C(F)(F)F)cc1)CCN(Cc1cccc(Cl)c1)C2
- Properties:
- ChEMBL ID: CHEMBL5597011
- Molecular weight: 472.9
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 42.54
- LogP: 4.77
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in CF1 mouse assessed as inhibition of 6 Hz corneal stimulation-induced limbic seizures at 4 mg/kg, ip administered 240 mins before 6 Hz corneal stimulation
- Assay organism: Mus musculus
- Assay tissue: Limbic system
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CNCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL525055
- Molecule type: Protein
- Molecular weight: 1874.27
- Heavy atoms: 133
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 26
- TPSA: 735.58
- LogP: -6.19
- Rotatable bonds: 63
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.64
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC)[C@@H](C)O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL526862
- Molecule type: Small molecule
- Molecular weight: 1936.38
- Heavy atoms: 138
- Hydrogen bond donors: 23
- Hydrogen bond acceptors: 23
- TPSA: 660.18
- LogP: -0.44
- Rotatable bonds: 66
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human 5637 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: 5637
- Target name: 5637
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CC(=O)N(c1ccc(-n2cnnn2)c(C)c1)C(C(=O)NC1CCCC1)c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL1766683
- Molecule type: Small molecule
- Molecular weight: 446.49
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 93.01
- LogP: 2.88
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: C#CC(=O)N(c1ccccc1F)C(C(=O)NC1CCCCC1)c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL1766695
- Molecule type: Small molecule
- Molecular weight: 396.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 4.12
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell cycle arrest in human G361 cells assessed as increase in accumulation at G0/G1 phase at 1 uM incubated for 24 hrs by propidium iodide staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: G-361
- Target name: G-361
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)C(=O)C[C@]5(C(=O)OCC(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL4206795
- Molecule type: Small molecule
- Molecular weight: 660.89
- Heavy atoms: 48
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 95.97
- LogP: 8.19
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.21

## 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(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)C(=O)C[C@]5(C(=O)OCCN5CCCCC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL4216134
- Molecule type: Small molecule
- Molecular weight: 623.92
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 72.91
- LogP: 7.93
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SW480 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SW480
- Target name: SW480
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cc(-n2cc(COc3ccnc4ccc(Br)cc34)nn2)c2cc(Br)ccc2o1
- Properties:
- ChEMBL ID: CHEMBL3115861
- Molecule type: Small molecule
- Molecular weight: 528.16
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 83.04
- LogP: 5.03
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16950; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: O=c1cc(-n2cc(COc3ccccc3)nn2)c2cc(Br)ccc2o1
- Properties:
- ChEMBL ID: CHEMBL3115859
- Molecule type: Small molecule
- Molecular weight: 398.22
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 70.15
- LogP: 3.72
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against Homo sapiens (human) MCF7 cells after 48 hr by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/C=C/c1ccc2c(c1)OCO2)Nc1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL2296885
- Molecule type: Small molecule
- Molecular weight: 372.22
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 4.39
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 930; units nM; pChEMBL 6.03

## Query Molecule B
- Canonical SMILES: O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL43185
- Preferred name: PIPERINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 285.34
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.77
- LogP: 3
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 7 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
- Assay organism: Homo sapiens
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)c3ccc4c(c3)Cc3ccccc3-4)n(-c3ccccc3)n2)cc1C
- Properties:
- ChEMBL ID: CHEMBL4476464
- Molecule type: Unknown
- Molecular weight: 557.72
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.99
- LogP: 7.59
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.2

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 62; units nM; pChEMBL 7.21

## Query Molecule B
- Canonical SMILES: Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)NCc3ccc(F)cc3)n(-c3ccccc3)n2)cc1C
- Properties:
- ChEMBL ID: CHEMBL4438522
- Molecule type: Unknown
- Molecular weight: 516.64
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.02
- LogP: 5.59
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus H3N2 infected in dog MDCK cells assessed as inhibition in virus-induced cytopathic effect incubated for 40 hrs
- Assay organism: Influenza A virus H3N2
- Target name: Influenza A virus H3N2
- Target type: ORGANISM
- Target organism: Influenza A virus H3N2

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
- Properties:
- ChEMBL ID: CHEMBL1229
- Preferred name: OSELTAMIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.65
- LogP: 1.29
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11300; units nM; pChEMBL 4.95

## Query Molecule B
- Canonical SMILES: C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)[C@H]2NS(C)(=O)=O)C1
- Properties:
- ChEMBL ID: CHEMBL4465664
- Molecule type: Unknown
- Molecular weight: 355.46
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.54
- LogP: 1.58
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to SERT (unknown origin)
- Assay organism: Homo sapiens
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)Cc1ccccc1Sc1ccc([123I])cc1CO
- Properties:
- ChEMBL ID: CHEMBL2314219
- Molecule type: Small molecule
- Molecular weight: 395.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 23.47
- LogP: 4
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.1; units nM; pChEMBL 10.01

## Query Molecule B
- Canonical SMILES: CN(C)Cc1ccccc1Sc1ccc([123I])cc1N
- Properties:
- ChEMBL ID: CHEMBL2314218
- Molecule type: Small molecule
- Molecular weight: 380.29
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 29.26
- LogP: 4.09
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 10.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of cell viability in human MDA-MB-231 cells at 100 uM incubated for 72 hrs by resazurin based 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: NCCCCCCNc1ccc(-c2cnc(N)nc2N)cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL5565442
- Molecular weight: 345.41
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 159.01
- LogP: 2.15
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.31

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc(CNc2ccc(-c3cnc(N)nc3N)cc2[N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL5569919
- Molecular weight: 366.38
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 142.22
- LogP: 2.84
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against TBEV infected in porcine PEK cells assessed as reduction in cytopathic effect by plaque reduction assay
- Assay organism: Tick-borne encephalitis virus
- Assay cell type: PEK
- Target name: Tick-borne encephalitis virus
- Target type: ORGANISM
- Target organism: Tick-borne encephalitis virus

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(-c5cccc(C(F)(F)F)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5560891
- Molecular weight: 501.47
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 125.55
- LogP: 2.74
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6000; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(C#CC5CCCC5)cc4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5564446
- Molecular weight: 449.51
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 125.55
- LogP: 1.59
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration to induce apoptosis in 50% cells was determined in HL60R cell lines
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1=NO[C@@H](c2ccc(OC)c(O)c2)[C@H]1c1cc(OC)c(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL179973
- Molecule type: Small molecule
- Molecular weight: 389.4
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 87.97
- LogP: 3.24
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 750; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: COc1ccc([C@H]2ON=C(S(=O)(=O)c3ccccc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL175773
- Molecule type: Small molecule
- Molecular weight: 499.54
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 112.88
- LogP: 4.07
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.3