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: Kinase Assay: PDGFRα kinase activity was measured by Promega's ADP-Glo Assay. In this assay, Recombinant human PDGFRα (40 ng) is incubated with 5 μL of compounds (0.5% DMSO), 5 μL of Poly (4:1 Glu, Tyr) (0.5 μg/μl) and 5 μL of ATP (125 μM) in buffer (40 mM Tris, 7.5; 20 mM MgCl2; 0.1 mg/ml BSA; 50 μM DTT.). The assay was started by incubating the reaction mixture in a 96-well plate at 30° C. for 1 hr. After the incubation, 25 μL ADP-Glo reagent was added and the reaction was incubated at room temperature for 45 min to stop the reaction and degrade residual ATP. The ADP product was then converted to ATP by adding 50 μL per well of detection reagent. Luminescence was detected after 30-min room temperature incubation with the Molecular device I3X plate reader. The IC50 values were calculated from a series of percent inhibition values determined at a range of inhibitor concentration using software routines as implemented in the GraphPad Prism 7 software or SigmaPlot 13.
- Assay organism: Homo sapiens
- Target name: Platelet-derived growth factor receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(O)cccc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
- Properties:
- ChEMBL ID: CHEMBL5917841
- Molecular weight: 342.39
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.22
- LogP: 4.27
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 177; units nM; pChEMBL 6.75; comment 1019699

## Query Molecule B
- Canonical SMILES: C=C(C)c1ccc(C)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL6011433
- Molecular weight: 366.46
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.99
- LogP: 5.6
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in mouse assessed as change in spleen texture at 250 mg/kg/day administered as single dose via oral gavage by microscopic method
- Assay organism: Mus musculus
- Assay tissue: Spleen
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(NC(=O)c1ccccc1N)C(=O)NN
- Properties:
- ChEMBL ID: CHEMBL4083335
- Molecule type: Small molecule
- Molecular weight: 222.25
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 110.24
- LogP: -0.62
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.24

## 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(CNC(=O)c1ccccc1/N=C/c1ccc(Cl)cc1)N/N=C\c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4063060
- Molecule type: Small molecule
- Molecular weight: 453.33
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 82.92
- LogP: 4.62
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 wild type reverse transcriptase-mediated viral DNA synthesis in human HOS-313 cells expressing HSV thymidine kinase assessed as luciferase activity treated 3 hrs before infection measured after 48 hrs by luminescence assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: HOS-313
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@@H]2C[C@H](CO)[C@@H](O)C2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL27473
- Molecule type: Small molecule
- Molecular weight: 240.26
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.32
- LogP: -0.85
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 830; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: Cc1cccc2c1OP(=O)(OC[C@H]1C[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]1O)OC2
- Properties:
- ChEMBL ID: CHEMBL567882
- Molecule type: Small molecule
- Molecular weight: 422.37
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.85
- LogP: 2.2
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus at 1.61 to 50 mg/ml after 16 hrs by serial dilution method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(F)(F)F)ccc1Nc1ncnc2c1Cc1ccccc1O2
- Properties:
- ChEMBL ID: CHEMBL1164291
- Molecule type: Small molecule
- Molecular weight: 357.34
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.04
- LogP: 5.24
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: Clc1ccc(Nc2ncnc3c2Cc2ccccc2O3)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1164290
- Molecule type: Small molecule
- Molecular weight: 344.2
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.04
- LogP: 5.22
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: JAK/TYK2 Assay: 10 mM test compound stock or 1 mM control compound stock (tofocitinib, ruxolitinib or staurosporine) in DMSO was diluted to 0.4 mM in DMSO. A 3-fold series dilution was then performed in DMSO to generate 10 different compound concentrations. The assay was carried out in 384-well white plate. 0.5 uL of 40× compound DMSO solution at different concentrations was mixed with 10 uL 2× enzyme prepared in reaction buffer (20 mM HEPES, 10 mM MgCl2, 0.01% Tween, 1 mM DTT, pH 7.5). 10 uL 2× substrate mixture prepared in reaction buffer was then added to start the reaction. A short spin was done to settle down all solutions to the bottom of the plate. Final concentrations of test compound in the reaction mixture were 10000, 3333, 1111, 370, 123, 41.2, 13.7, 4.57, 1.52and 0.51 nM. Concentrations of control compound were ten times less. Enzymatic reaction was conducted at 25° C. for 1-2 hours. 10 uL of Kinase Glo Reagents was added to stop the reaction and generate the luminescent signal which was measured using Envision. Luminescence signal was inversely related to kinase activity. Reaction mixture which did not contain enzyme served as negative control. The mixture without any compound was the positive control.
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)Cn1cc(Nc2ncc3ccn(CC4CC4)c3n2)cn1
- Properties:
- ChEMBL ID: CHEMBL5936331
- Molecular weight: 340.39
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.86
- LogP: 2.34
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 550; units nM; pChEMBL 6.26; comment 1106540

## Query Molecule B
- Canonical SMILES: CCOC(=O)Cn1cc(Nc2ncc3ccn(CC4CCC(F)(F)CC4)c3n2)cn1
- Properties:
- ChEMBL ID: CHEMBL5987683
- Molecular weight: 418.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.86
- LogP: 3.76
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
- Assay organism: Homo sapiens
- Assay cell type: NIH3T3
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL371225
- Molecule type: Small molecule
- Molecular weight: 417.54
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 92.93
- LogP: 5.85
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL535
- Preferred name: SUNITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 398.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human CWR22R cell line by MTT assay
- Assay cell type: CWR22R
- Target name: CWR22R
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Oc2ncc(Br)cn2)cc1
- Properties:
- ChEMBL ID: CHEMBL206073
- Molecule type: Small molecule
- Molecular weight: 458.23
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 136.35
- LogP: 3.9
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Sc2ncc(Br)cn2)cc1
- Properties:
- ChEMBL ID: CHEMBL205487
- Molecule type: Small molecule
- Molecular weight: 474.3
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 127.12
- LogP: 4.26
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis C virus genotype 1b Con1 infected in human HuH7 cells assessed as GAPDH RNA or 18S rRNA level after 3 days selected with 40 nM HCV-796 and 800 nM boceprevir by qRT-PCR analysis
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh-7
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
- Properties:
- ChEMBL ID: CHEMBL438605
- Molecule type: Small molecule
- Molecular weight: 257.25
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.83
- LogP: -2.17
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1623; units nM; pChEMBL 5.79

## Query Molecule B
- Canonical SMILES: CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL383824
- Preferred name: ALVESPIMYCIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 616.76
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 169.52
- LogP: 1.91
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 8.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as cell growth inhibition by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC(=O)[C@]23CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]2CC[C@]13C
- Properties:
- ChEMBL ID: CHEMBL250639
- Preferred name: DANKASTERONE A
- Molecule type: Small molecule
- Molecular weight: 424.63
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.21
- LogP: 6.12
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25000; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC4 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)COc2ccc(/C=C3/SC(=O)NC3=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5205473
- Molecular weight: 497.58
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.07
- LogP: 5.08
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccc(F)cc4F)CC3c3ccco3)cc2)S1
- Properties:
- ChEMBL ID: CHEMBL5176817
- Molecular weight: 509.49
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 101.21
- LogP: 4.64
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A431 cells after 72 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: A-431
- Target type: CELL-LINE
- Target organism: Homo sapiens

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

## 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 IC50; relation =; value 844; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)CC4=C(C)/C(=C\c5ccc([S+](C)[O-])cc5)c5ccc(F)cc54)c(OCCOC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL3742059
- Molecule type: Small molecule
- Molecular weight: 717.82
- Heavy atoms: 52
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 114.86
- LogP: 7.6
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of AChE (unknown origin)
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c(C2CC(c3cc(F)ccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4869398
- Molecule type: Unknown
- Molecular weight: 473.5
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.22
- LogP: 3.99
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.36; units nM; pChEMBL 8.2

## Query Molecule B
- Canonical SMILES: COc1ccc(C2CC(c3cc(F)ccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4847624
- Molecule type: Unknown
- Molecular weight: 473.5
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.22
- LogP: 3.99
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 8.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in mouse assessed as protection against maximal electroshock-induced seizures at 100 mg/kg, ip after 0.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCc1cc(C(O)C(F)(F)F)ccc1O
- Properties:
- ChEMBL ID: CHEMBL2069562
- Molecule type: Small molecule
- Molecular weight: 234.22
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 2.94
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.84

## 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: CCC(C)c1cc(C(O)C(F)(F)F)cc(Br)c1O
- Properties:
- ChEMBL ID: CHEMBL2069566
- Molecule type: Small molecule
- Molecular weight: 327.14
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 4.26
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MCF7 cells after 72 hrs by sulforhodamine B 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: COc1ccc2cc(/C=C/C(=O)O)c3cc(OC)c(OC)cc3c2c1
- Properties:
- ChEMBL ID: CHEMBL498571
- Molecule type: Small molecule
- Molecular weight: 338.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.99
- LogP: 4.12
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.56

## 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: COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1cc[nH]c(=O)c21
- Properties:
- ChEMBL ID: CHEMBL523354
- Molecule type: Small molecule
- Molecular weight: 335.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.55
- LogP: 3.86
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0