jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: DRUGMATRIX: Opiate delta1 (OP1, DOP) radioligand binding (ligand: [3H] Naltrindole)
- Assay cell type: HEK293
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL19299
- Preferred name: LOXOPROFEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 246.31
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 2.79
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.89

## 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 Ki; text Not Active; comment Inhibition < 50% @ 10 uM and thus dose-reponse curve not measured

## Query Molecule B
- Canonical SMILES: C[n+]1ccccc1/C=N/O.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL748
- Preferred name: PRALIDOXIME CHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 172.62
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 36.47
- LogP: -2.68
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCV NS5B570n-Con1 expressed in Escherichia coli assessed as radiolabeled nucleotide monophosphate incorporation into acid-insoluble RNA products after 2 hrs by scintillation counting analysis
- Assay organism: Hepatitis C virus
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(Cc2ccc[nH]c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2324310
- Molecule type: Small molecule
- Molecular weight: 241.33
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 32.86
- LogP: 3.26
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 3.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 431000; units nM; pChEMBL 3.37

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cccc(-c2ccc[nH]c2=O)c1
- Properties:
- ChEMBL ID: CHEMBL2324312
- Molecule type: Small molecule
- Molecular weight: 227.31
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 32.86
- LogP: 3.34
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: SPC-A4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)CCC[C@]1(C)OC(=O)[C@]23CC[C@@H]4C(=CCC5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@@]54C)[C@]2(C)CC(=O)[C@@H]31.[Na+]
- Properties:
- ChEMBL ID: CHEMBL4848624
- Molecule type: Unknown
- Molecular weight: 1157.26
- Heavy atoms: 79
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 24
- TPSA: 354.71
- LogP: -3.08
- Rotatable bonds: 16
- Ring count: 9
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: CC(=O)OC(CCc1c(C)ccc2c1C(=O)C(=O)C(C(C)C)=C2)C(C)(C)O
- Properties:
- ChEMBL ID: CHEMBL92804
- Molecule type: Small molecule
- Molecular weight: 372.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.67
- LogP: 3.44
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type HIV1 reverse transcriptase assessed as inhibition of DNA primer extension using [8-3H(N)]-dATP by scintillation proximity assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)C(CNc1ncnc2ncc(-c3ccsc3)cc12)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3327155
- Molecule type: Small molecule
- Molecular weight: 416.29
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 165.76
- LogP: 1.85
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9000; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: O=C(O)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL666
- Preferred name: FOSCARNET
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 126
- Heavy atoms: 7
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 94.83
- LogP: -0.16
- Rotatable bonds: 1
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Sodium- and chloride-dependent glycine transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN1CNC(=O)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccccc1)CC2
- Properties:
- ChEMBL ID: CHEMBL200141
- Molecule type: Small molecule
- Molecular weight: 371.53
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 55.81
- LogP: 2.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: CCCC1CNC(=O)C12CCN(C1(c3ccccc3)CCCCC1)CC2
- Properties:
- ChEMBL ID: CHEMBL213683
- Molecule type: Small molecule
- Molecular weight: 354.54
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 4.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Glioblastoma cell line
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)OC
- Properties:
- ChEMBL ID: CHEMBL3350505
- Molecule type: Small molecule
- Molecular weight: 743.77
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 231.35
- LogP: 4.99
- Rotatable bonds: 29
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47000; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(C(F)(F)F)cc2)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5565907
- Molecular weight: 504.42
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.74
- LogP: 5.57
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human TE-6 cells expressing NHE5 assessed as inhibition of cell growth incubated for 72 hrs by WST-8 assay
- Assay organism: Homo sapiens
- Assay cell type: TE-6
- Target name: TE-6
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N
- Properties:
- ChEMBL ID: CHEMBL501701
- Preferred name: N,N-HEXAMETHYLENEAMILORIDE
- Molecule type: Small molecule
- Molecular weight: 311.78
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 134.01
- LogP: 0.72
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13600; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2nc(C(=O)NC(=N)N)c(N)nc2N(C)CCO)cc1
- Properties:
- ChEMBL ID: CHEMBL5565656
- Molecular weight: 343.39
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 154.24
- LogP: 0.09
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 4.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ULK1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase ULK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br
- Properties:
- ChEMBL ID: CHEMBL4128069
- Molecule type: Small molecule
- Molecular weight: 489.33
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 103.83
- LogP: 4.16
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.49

## 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 IC50; relation =; value 108; units nM; pChEMBL 6.97

## Query Molecule B
- Canonical SMILES: COC(=O)c1cc2c(OC(C)C)cc(OC(C)C)cc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5565790
- Molecular weight: 291.35
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.55
- LogP: 3.53
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG by Q-patch assay
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(CN)CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL4789106
- Molecule type: Unknown
- Molecular weight: 398.36
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 81.06
- LogP: 4.08
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2400; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: CC1(N)CCN(c2cnc(Sc3cccnc3C(F)(F)F)c(N)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL4756767
- Molecule type: Unknown
- Molecular weight: 384.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 93.95
- LogP: 2.94
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Positive allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins in presence of forskolin by HitHunter chemiluminescence based assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccsc2)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5082666
- Molecule type: Unknown
- Molecular weight: 348.43
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.93
- LogP: 5.31
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 87; units nM; pChEMBL 7.06

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccc[nH]2)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5081506
- Molecule type: Unknown
- Molecular weight: 331.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 74.72
- LogP: 4.57
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Radioligand dose-displacement Binding Assay: μ-Opioid Receptor:Radioligand dose-displacement binding assays for μ-opioid receptors used 0.3 nM [3H]-diprenorphine (Perkin Elmer, Shelton, Conn.), with 5 mg membrane protein/well in a final volume of 500 μl binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 2 hours at room temperature. Binding reactions were terminated by rapid filtration onto 96-well Unifilter GF/C filter plates (Perkin Elmer, Shelton, Conn.), presoaked in 0.5% polyethylenimine using a 96-well tissue harvester (Perkin Elmer, Shelton, Conn.) followed by performing three filtration washes with 500 μl of ice-cold binding buffer. Filter plates were subsequently dried at 50° C. for 2-3 hours. BetaScint scintillation cocktail (Perkin Elmer, Shelton, Conn.) was added (50 μl/well), and plates were counted using a Packard Top-Count for 1 min/well. The data were analyzed using the one-site competition curve fitting functions in GraphPad PRISM v. 3 or higher (San Diego, Calif.), or an in-house function for one-site competition curve-fitting.
- Assay organism: Homo sapiens
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)[C@@]2(CC[C@@]3(O)[C@H]4C(=O)c5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)N1
- Properties:
- ChEMBL ID: CHEMBL6051903
- Molecular weight: 425.44
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 128.2
- LogP: 0.17
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 15408; units nM; pChEMBL 4.81; comment 795433

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)[C@@]2(CC[C@@]3(O)[C@H]4C(=O)c5ccc(O)cc5[C@@]3(CCN4CC3CC3)C2)N1
- Properties:
- ChEMBL ID: CHEMBL5818104
- Molecular weight: 411.46
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 118.97
- LogP: 0.8
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full-length human recombinant PTPN2 incubated for 20 mins by mobile shift assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CCN[C@@H]1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
- Properties:
- ChEMBL ID: CHEMBL5095164
- Preferred name: OSUNPROTAFIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 385.46
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 98.74
- LogP: 1.21
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.8; units nM; pChEMBL 8.74

## Query Molecule B
- Canonical SMILES: O=C1CN(c2c(O)cc3ccc(NCC4CC4)cc3c2F)S(=O)(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5619195
- Molecular weight: 365.39
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 98.74
- LogP: 1.69
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 8.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SK-BR-3 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SK-BR-3
- Target name: SK-BR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(Nc1cncc(-c2ccc3ncc(-c4ccncc4)n3c2)c1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1765622
- Molecule type: Small molecule
- Molecular weight: 427.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.25
- LogP: 4.26
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7300; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: Cc1nc(-c2cnc3ccc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)cn23)no1
- Properties:
- ChEMBL ID: CHEMBL1765464
- Molecule type: Small molecule
- Molecular weight: 432.47
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 115.28
- LogP: 3.56
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Nuclease stability of compound assessed as snake venom phosphodiesterase-mediated degradation at 10 uM after 2 hrs by RP-HPLC analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCOCO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@@H](OCOCC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OCOCC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OCOCC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OCOCC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OCOCC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OCOCC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OCOCC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OCOCC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OCOCC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OCOCC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OCOCC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)O[C@H]1n1ccc(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1910644
- Molecule type: Small molecule
- Molecular weight: 4309
- Heavy atoms: 285
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 95
- TPSA: 1644.42
- LogP: -9.21
- Rotatable bonds: 116
- Ring count: 24
- Aromatic rings: 12
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Unstable

## Query Molecule B
- Canonical SMILES: COCO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@@H](OCOC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OCOC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OCOC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OCOC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OCOC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OCOC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OCOC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OCOC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OCOC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OCOC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OCOC)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)O[C@H]1n1ccc(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1910890
- Molecule type: Small molecule
- Molecular weight: 4140.68
- Heavy atoms: 273
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 95
- TPSA: 1644.42
- LogP: -13.9
- Rotatable bonds: 104
- Ring count: 24
- Aromatic rings: 12
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1