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: Antiproliferative activity against human MDA-MB-231 cells expressing EGFR assessed as reduction in cell growth incubated for 48 hrs by MTT 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: Cc1ccc(CC(=O)Nc2ccc3oc(-c4ccccc4Br)nc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4584219
- Molecule type: Unknown
- Molecular weight: 421.29
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.13
- LogP: 5.75
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 74280; units nM; pChEMBL 4.13

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1)c1ccc(Cl)c(Br)c1
- Properties:
- ChEMBL ID: CHEMBL4464066
- Molecule type: Unknown
- Molecular weight: 461.15
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.78
- LogP: 6.55
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 4.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: CDK2/Cyclin E1 HTRF Enzyme Activity Assay: CDK2/Cyclin E1 enzyme activity assays utilized full-length human CDK2 co-expressed as N-terminal GST-tagged protein with FLAG-Cyclin E1 in a baculovirus expression system (Carna Product Number 04-165). Assays were conducted in white 384-well polystyrene plates in a final reaction volume of 8 μL. CDK2/Cyclin E1 (0.25 nM) was incubated with compounds (40 nL serially diluted in DMSO) in the presence of ATP (50 μM or 1 mM) and 50 nM ULight-labeled eIF4E-binding protein 1 (THR37/46) peptide (PerkinElmer) in assay buffer (containing 50 mM HEPES pH 7.5, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, 0.05 mg/mL BSA, and 0.01% Tween 20) for 60 minutes at room temperature. The reactions were stopped by the addition of EDTA and Europium-labeled anti-phospho-4E-BP1 antibody (PerkinElmer), for a final concentration of 15 mM and 1.5 nM, respectively. HTRF signals were read after 1 hour at room temperature on a PHERAstar FS plate reader (BMG Labtech).
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 2/cyclin E1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1N(C2CCCC2)c2nc(NC3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ncc2C12CC2
- Properties:
- ChEMBL ID: CHEMBL5947688
- Molecular weight: 502.04
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.5
- LogP: 3.72
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 75; units nM; pChEMBL 7.12; comment 1183920

## Query Molecule B
- Canonical SMILES: O=C1N(C2CCCC2)c2nc(NC3CCN(S(=O)(=O)C4CCOCC4)CC3)ncc2C12CC2
- Properties:
- ChEMBL ID: CHEMBL5829260
- Molecular weight: 475.62
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 104.73
- LogP: 2.18
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
- Target name: Sodium channel protein type 4 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1OC[C@@H](N)C(C)C
- Properties:
- ChEMBL ID: CHEMBL474672
- Molecule type: Small molecule
- Molecular weight: 207.32
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.25
- LogP: 2.67
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5754.4; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: Cc1cccc(C)c1NC(=O)[C@H](C)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL473498
- Molecule type: Small molecule
- Molecular weight: 282.39
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 41.13
- LogP: 3.42
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of conformational changes in wild type HIV1 TAR RNA assessed as increase in intensity in 265 nm region using 1 molar equivalents of compound at pH 6.8 by CD spectroscopy
- Assay organism: Human immunodeficiency virus 1
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2Cn2cc(-c3cccc(-c4cn(C[C@H]5O[C@@H](O[C@@H]6[C@@H](O)[C@H](N)C[C@H](N)[C@H]6O[C@H]6O[C@H](CN)[C@@H](O)[C@H](O)[C@H]6N)[C@H](O)[C@@H]5O[C@H]5O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]5N)nn4)c3)nn2)[C@H](N)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3589772
- Molecule type: Small molecule
- Molecular weight: 1405.49
- Heavy atoms: 98
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 40
- TPSA: 727.18
- LogP: -15.54
- Rotatable bonds: 22
- Ring count: 11
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.04

## 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: NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2Cn2cc(COCc3cn(C[C@H]4O[C@@H](O[C@@H]5[C@@H](O)[C@H](N)C[C@H](N)[C@H]5O[C@H]5O[C@H](CN)[C@@H](O)[C@H](O)[C@H]5N)[C@H](O)[C@@H]4O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)nn3)nn2)[C@H](N)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1852018
- Molecule type: Small molecule
- Molecular weight: 1373.44
- Heavy atoms: 95
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 41
- TPSA: 736.41
- LogP: -17.16
- Rotatable bonds: 24
- Ring count: 10
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in Mus musculus CF1 albino (mouse) assessed as protection against subcutaneous metrazol-induced seizures at 100 mg/kg, ip measured at 0.5 hr
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc(-c3ccc(Cl)cc3)c[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL2235857
- Molecule type: Small molecule
- Molecular weight: 284.75
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.91
- LogP: 4.41
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.77

## 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: Cc1ccc(-c2nc(-c3ccccc3)c[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL2235859
- Molecule type: Small molecule
- Molecular weight: 234.3
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 4.05
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzyme Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide. Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0%, DTT 5 mM. Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L. Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).Z=Benzyloxycarbonyl.AMC=7-Amino-4-Methyl-Coumarin. DTT=dithiothreitol. Final volume: 100 μL. Excitation 360 nm, Emission 465 nm.
- Assay organism: Homo sapiens
- Target name: Cathepsin B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)C1(c2ncc(Cl)cc2F)CC1)C(=O)C(=O)NC1CC1
- Properties:
- ChEMBL ID: CHEMBL3649381
- Molecule type: Small molecule
- Molecular weight: 687.11
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 142.61
- LogP: 3.5
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 245.2; units nM; pChEMBL 6.61; comment 251278

## Query Molecule B
- Canonical SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NC1CC1
- Properties:
- ChEMBL ID: CHEMBL3649409
- Molecule type: Small molecule
- Molecular weight: 652.57
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 129.72
- LogP: 3.74
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 IIIB infected in MT4 cells assessed as reduction in virus induced cytopathic effect incubated for 5 days by MTT method
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3cn(CC(=O)N4CCOCC4)nn3)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL5618205
- Molecular weight: 557.66
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 134.32
- LogP: 2.95
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.39

## 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 EC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
- Properties:
- ChEMBL ID: CHEMBL223228
- Preferred name: EFAVIRENZ
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.68
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.07
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell cycle arrest in human RS4-11 cells assessed as accumulation of cells in G2/M phase at 1.25 to 10 uM measured after 72 hrs by PI staining based flow cytometry analysis
- Assay organism: Homo sapiens
- Assay cell type: RS4-11
- Target name: RS4-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2nc3c(c(-c4ccccc4)nn3-c3ccccc3)c(-c3ccc4c(c3)OCO4)c2C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL5194796
- Molecular weight: 506.57
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 72.96
- LogP: 7.33
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.25

## 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: COc1ccc(-c2nc3c(c(-c4ccccc4)nn3-c3ccccc3)c(-c3ccc(O)cc3)c2C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL5174977
- Molecular weight: 494.55
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.96
- LogP: 7.01
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Interleukin-8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cccc(C(=O)N[C@@H](CCSC)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(N)=O)c1
- Properties:
- ChEMBL ID: CHEMBL3856133
- Molecule type: Small molecule
- Molecular weight: 2479.69
- Heavy atoms: 175
- Hydrogen bond donors: 28
- Hydrogen bond acceptors: 32
- TPSA: 921.86
- LogP: -5.01
- Rotatable bonds: 70
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)CCCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3856128
- Molecule type: Small molecule
- Molecular weight: 2459.7
- Heavy atoms: 173
- Hydrogen bond donors: 28
- Hydrogen bond acceptors: 32
- TPSA: 921.86
- LogP: -5.27
- Rotatable bonds: 72
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
- Assay organism: Homo sapiens
- Target name: Prostaglandin E2 receptor EP3 subtype
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1cccc2ccn(Cc3ccc(Cl)cc3Cl)c12)NS(=O)(=O)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL585581
- Molecule type: Small molecule
- Molecular weight: 491.42
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.17
- LogP: 5.58
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.36

## 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: Cc1cn(Cc2ccc3ccccc3c2)c2c(CCC(=O)NS(=O)(=O)c3cccs3)cc(F)cc12
- Properties:
- ChEMBL ID: CHEMBL585100
- Molecule type: Small molecule
- Molecular weight: 506.62
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.17
- LogP: 5.79
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human SH-SY5Y cells assessed as reduction in cell viability at 1 to 50 uM incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)NCCCCC/C=[N+](\[O-])C2CCCCC2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4577197
- Molecule type: Unknown
- Molecular weight: 376.5
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.63
- LogP: 3.91
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.22

## 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: O=C(NCCCCC/C=[N+](\[O-])Cc1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4550567
- Molecule type: Unknown
- Molecular weight: 324.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 55.17
- LogP: 3.76
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C9 in human liver microsomes incubated for 15 mins by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cncc(C#Cc2cc(C(=O)Nc3ccc4c(c3)C(F)(F)C[C@@H]4N3CCN(C)CC3)ccc2F)c1
- Properties:
- ChEMBL ID: CHEMBL5570406
- Molecular weight: 520.56
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.7
- LogP: 4.67
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- 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: Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1109
- Preferred name: SULFAPHENAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 314.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 90.01
- LogP: 2.26
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CP-55940 from CB2 receptor in mouse spleen membrane
- Assay organism: Mus musculus
- Assay tissue: Spleen
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C34CC5CC(CC(C5)C3)C4)cc1OC2(C)C
- Properties:
- ChEMBL ID: CHEMBL434351
- Molecule type: Small molecule
- Molecular weight: 378.56
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 6.47
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 52; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: CC1=CC[C@@H]2[C@@H](C1)c1c(ccc(C[C@@H]3C[C@@H]4CC[C@]3(C)C4(C)C)c1O)OC2(C)C
- Properties:
- ChEMBL ID: CHEMBL489375
- Molecule type: Small molecule
- Molecular weight: 394.6
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 7.01
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferation activity against human T47D cells assessed as reduction in cell viability incubated for 7 days by Cell-titer Glo reagent 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: Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL2396661
- Preferred name: ALPELISIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 441.48
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.21
- LogP: 3.84
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 420; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: Nc1ncc(-c2nc(N3CCOCC3)nc(N[C@@]3(CO)CCN(C(=O)OCC(F)F)C3)c2F)cn1
- Properties:
- ChEMBL ID: CHEMBL4756555
- Molecule type: Unknown
- Molecular weight: 498.47
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 151.85
- LogP: 0.74
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.5