jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in human dendritic cells assessed as reduction in CD14 receptor cell surface receptor expression at 25 to 50 uM incubated for 30 mins by flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: Dendritic cell
- Target name: Dendritic cell
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCC[S@@+]([O-])[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H]2COC(=O)N21
- Properties:
- ChEMBL ID: CHEMBL4475863
- Molecule type: Unknown
- Molecular weight: 405.56
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.29
- LogP: 1.9
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.34

## 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: CCCCCCCCCCCC[S@+]([O-])[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H]2COC(=O)N21
- Properties:
- ChEMBL ID: CHEMBL4545088
- Molecule type: Unknown
- Molecular weight: 405.56
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.29
- LogP: 1.9
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse L5178Y cells assessed as growth inhibition after 72 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: L5178Y
- Target name: L5178Y
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C(=O)C[Se]C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3122194
- Molecule type: Unknown
- Molecular weight: 317.67
- Heavy atoms: 17
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 3.22
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.8

## 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 940; units nM; pChEMBL 6.03

## Query Molecule B
- Canonical SMILES: C[Se]C(=O)c1cccc(C(=O)[Se]C)n1
- Properties:
- ChEMBL ID: CHEMBL3122202
- Molecule type: Unknown
- Molecular weight: 321.1
- Heavy atoms: 14
- Hydrogen bond acceptors: 3
- TPSA: 47.03
- LogP: 0.87
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Transcriptional activation of Retinoic acid receptor RAR gamma
- Assay organism: Homo sapiens
- Target name: Retinoic acid receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL32505
- Molecule type: Small molecule
- Molecular weight: 362.51
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 6.6
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 152; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: C/C(=C\c1ccc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL92926
- Molecule type: Small molecule
- Molecular weight: 363.5
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.19
- LogP: 6
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.43
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c2c(n3ccccc13)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL458765
- Molecule type: Small molecule
- Molecular weight: 319.32
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 64.85
- LogP: 2.89
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.53

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

## Reference Molecule A Other ChEMBL Evidence
- type Kd; comment Not Active

## Query Molecule B
- Canonical SMILES: NCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CSSC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN
- Properties:
- ChEMBL ID: CHEMBL1214976
- Molecule type: Small molecule
- Molecular weight: 841.12
- Heavy atoms: 58
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 261.1
- LogP: -0.61
- Rotatable bonds: 23
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](CF)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc(O)cc2CC1(C)C
- Properties:
- ChEMBL ID: CHEMBL3774510
- Molecule type: Small molecule
- Molecular weight: 433.47
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 60.77
- LogP: 5.1
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.69; units nM; pChEMBL 9.16

## Query Molecule B
- Canonical SMILES: Cc1c(O)ccc2c1CCN(CC(C)C)[C@@H]2c1ccc(/C=C/C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL3774774
- Molecule type: Small molecule
- Molecular weight: 365.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 60.77
- LogP: 4.4
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: RanGTP-Importin-beta complex Measured in Biochemical System Using Plate Reader - 2041-01_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2222]
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21
- Properties:
- ChEMBL ID: CHEMBL1570435
- Molecule type: Small molecule
- Molecular weight: 489.53
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.94
- LogP: 2.52
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.29

## 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 AC50; relation =; value 227300; units nM; comment Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3n(C3CCCCC3)c2=N)cc1
- Properties:
- ChEMBL ID: CHEMBL1497367
- Molecule type: Small molecule
- Molecular weight: 462.58
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 97.29
- LogP: 4.08
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: CBP AlphaScreen Assay: 5 nM GST-CBP(1081-1197) and 20 nM biotin-H4(1-21) Ac-K5/8/12/16 (AnaSpec. 64989) were incubated with varying concentrations of CBP inhibitors in 15 μL of buffer containing 50 mM HEPES 7.5, 100 nM NaCl, 1 mM TCEP, and 0% Tween-20. After 30 minutes incubation at room temperature, 15 μL of detection buffer (BPS Bio. 33006) containing 7 μg/mL of Glutathione AlphaLisa acceptor beads (Perkin Elmer AL109) and 14 μg/mL of Streptavidin donor beads (Perkin Elmer 676002) was then added to the previous mixture. The reaction was incubated for an additional 2 hours at room temperature, and the AlphaScreen signal was quantified using the Envision Multilabel plate reader. As negative control, GST-CBP(1081-1197) was incubated with the non-acetylated biotin-H4(1-21) peptide(AnaSpec. 62555) and in presence of 0.25% of final DMSO concentration.
- Target name: CREB-binding protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCn2c(C3CC3)nc(N3CCCc4cc(-c5ccnc(N6CCOCC6)c5)ccc43)c2C1
- Properties:
- ChEMBL ID: CHEMBL6036657
- Molecular weight: 498.63
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 66.73
- LogP: 4.11
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 270; units nM; pChEMBL 6.57; comment 1070841

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCn2c(C3CC3)nc(-c3ccc4c(-c5cnn(C)c5)nn(C)c4c3)c2C1
- Properties:
- ChEMBL ID: CHEMBL5945075
- Molecular weight: 415.5
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 73.77
- LogP: 3.08
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 P25 infected in human MT4 cells harboring protease L10F, G16E, V32I, M46I, I47A, H69Y, I84V, and T91S mutation derived from viral passages with Lopinavir assessed as reduction in viral cytopathogenicity treated 1 hr post infection measured 5 days post infection by MTT assay
- 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: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
- Properties:
- ChEMBL ID: CHEMBL1323
- Preferred name: DARUNAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 547.67
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 140.42
- LogP: 2.38
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.36

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 857; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: COC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C(C)(C)O)n2)C1=O)C(C)(C)C)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL470508
- Molecule type: Small molecule
- Molecular weight: 864.1
- Heavy atoms: 63
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 186.32
- LogP: 6
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 7.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PKC (unknown origin) using C1 peptide substrate
- Assay organism: Homo sapiens
- Target name: Protein kinase C (PKC)
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(NCc2ccc(O)cc2)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3311235
- Molecule type: Small molecule
- Molecular weight: 454.45
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 63.61
- LogP: 6.68
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: Cc1ccnc2c(NCc3ccc(O)cc3)cc(O)c(Oc3cccc(C(F)(F)F)c3)c12
- Properties:
- ChEMBL ID: CHEMBL3311242
- Molecule type: Small molecule
- Molecular weight: 440.42
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 74.61
- LogP: 6.38
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 harboring K103N mutant infected in MT4 cells
- 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(Nc2ccc(N3CC[S+]([O-])CC3)c(F)c2)n1
- Properties:
- ChEMBL ID: CHEMBL5624967
- Molecular weight: 477.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.13
- LogP: 4.87
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: CCS(=O)(=O)N1CCN(c2ccc(Nc3nccc(Oc4c(C)cc(/C=C/C#N)cc4C)n3)cc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL5629902
- Molecular weight: 536.63
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 111.45
- LogP: 4.78
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2 mM CaCl2, 0.1% BSA and 0.1% Tween-20. Varying concentration of compounds where pre-incubated for 30 min at RT with 150 nM of 6his-Sortilin. 5 nM [3H]-Neurotensin was added as radioligand and nonspecific binding defined as the binding in the presence 20 μM of Neurotensin. Ni chelate imaging beads (Perkin Elmer) was added and the plate was slowly shaked in the dark for 60 min. The imaging beads were allowed minimum 6 hours settling time before the plate was read on a ViewLux with 360 sec exposure time. Dose-response evaluation of compounds was performed with 10 concentrations of drugs (covering 3 decades). IC50 values were calculated by nonlinear regression using the sigmoid concentration-response (variable slope) using Xlfit 4 (IDBS, UK). The results were given as Ki values (nM) derived from computer fitted IC50 values converted to Ki values using the Cheng-Prusoff equation (Ki=IC50/(1+(L/Kd))). Kd for Neurotensin was determined to 100 nM.
- Assay organism: Homo sapiens
- Target name: Sortilin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)c2ccc(Br)cc2C(=O)O)nc1C
- Properties:
- ChEMBL ID: CHEMBL5882699
- Molecular weight: 349.18
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 79.29
- LogP: 3.41
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 570; units nM; pChEMBL 6.24; comment 467075

## Query Molecule B
- Canonical SMILES: Cc1nccc(NC(=O)c2cc(Cl)c(Cl)cc2C(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL5965454
- Molecular weight: 326.14
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.18
- LogP: 3.04
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SH-SY5Y cells assessed as inhibition of cell growth 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: CCCN(CCc1ccc(O)cc1)Cc1cccc(OC)c1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5420880
- Molecular weight: 405.54
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 5.43
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44000; units nM; pChEMBL 4.36

## Query Molecule B
- Canonical SMILES: COc1cccc(CN(CCCc2ccccc2F)C2CCCC2)c1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5408893
- Molecular weight: 447.59
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 6.79
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.26
## 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 assessed as reduction in cell viability by SRB 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: CC(C)=CCC[C@@H](CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL5592542
- Molecular weight: 440.71
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 7.35
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7400; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: C[C@@H](C[C@@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL2386303
- Preferred name: DIHYDRONILOTICIN
- Molecule type: Small molecule
- Molecular weight: 458.73
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.99
- LogP: 6.52
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MINO cells assessed as inhibition of cell growth incubated for 4 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: MINO
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1
- Properties:
- ChEMBL ID: CHEMBL4297623
- Preferred name: ELTANEXOR
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 428.3
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 99.58
- LogP: 3.26
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 130.3; units nM; pChEMBL 6.88

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)Nc1ccc(/C(=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(N)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5209242
- Molecular weight: 519.43
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 119.97
- LogP: 3.84
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.1