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: Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in HEK293 cells after 40 mins by Wallac 1470 gamma counting
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Melanocortin receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1775066
- Molecule type: Protein
- Molecular weight: 992.16
- Heavy atoms: 72
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 10
- TPSA: 386.38
- LogP: -1.59
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL430239
- Preferred name: MELATONAN
- Molecule type: Protein
- Molecular weight: 1024.2
- Heavy atoms: 74
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 11
- TPSA: 382.26
- LogP: -1.04
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 8.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on sphingomylein level in Trypanosoma brucei brucei Lister 427 at 200 nM after 12 hrs by ES-MS analysis
- Assay organism: Trypanosoma brucei brucei
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
- Properties:
- ChEMBL ID: CHEMBL1879463
- Preferred name: DACTOLISIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 469.55
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 76.5
- LogP: 5.89
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.32

## 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: COc1ccc(-n2c(=O)n(C)c3cnc4ccc(-c5ccncc5)cc4c32)cc1
- Properties:
- ChEMBL ID: CHEMBL3290307
- Molecule type: Small molecule
- Molecular weight: 382.42
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 61.94
- LogP: 3.95
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biochemical Activity Assay: TNKS 1 and 2: The activity ELISA is performed in 384 well Glutathione coated microtiter plates (Express capture Glutathione coated plate, Biocat, Heidelberg, Germany). The plates are pre-equilibrated with PBS. Then the plates are incubated with 50 μl 20 ng/well GST-tagged Tnks-1 (1023-1327 aa, prepared in-house), respectively GST-tagged Tnks-2 (873-1166 aa, prepared in-house) in assay buffer (50 mM HEPES, 4 mM Mg-chloride, 0.05% Pluronic F-68, 2 mM DTT, pH 7.7) overnight at 4° C. The plates are washed 3 times with PBS-Tween-20. The wells are blocked by incubation at room temperature for 20 minutes with 50 μl blocking buffer (PBS, 0.05% Tween-20, 0.5% BSA). Afterwards the plates are washed 3 times with PBS-Tween-20. The enzymatic reaction is performed in 50 μl reaction solution (50 mM HEPES, 4 mM Mg-chloride, 0.05% Pluronic F-68, 1.4 mM DTT, 0.5% DMSO, pH 7.7) with 10 μM bio-NAD (Biolog, Life science Inst., Bremen, Germany) as co-substrate in the absence or presence of the test compound (10 dilution concentrations) for 1 hour at 30° C. The reaction is stopped by 3 times washing with PBS-Tween-20. For the detection 50 μl of 20 ng/μl Streptavidin, HRP conjugate (MoBiTec, Göttingen, Germany) in PBS/0.05% Tween-20/0.01% BSA are added and the plates are incubated for 30 minutes at room temperature. After three times washing with PBS-Tween-20 50 μl of SuperSignal ELISA Femto Maximum sensitivity substrate solution (ThermoFisherScientific (Pierce), Bonn, Germany) are added. Following a 1 minute incubation at room temperature luminescence signals are measured with an Envision multimode reader (Perkin Elmer LAS Germany GmbH) at 700 nm.
- Target name: Poly [ADP-ribose] polymerase tankyrase-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cccc(C(=O)C2CCN(C(=O)C[C@@H](C)Cc3nc4c(C)cccc4c(=O)[nH]3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL5979326
- Molecular weight: 489.57
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 109.43
- LogP: 3.71
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.23; units nM; pChEMBL 9.64; comment 884916

## Query Molecule B
- Canonical SMILES: CC(C)(CC(=O)N1CCC(C(=O)c2cccc(C(=O)O)c2)CC1)Cc1nc2ccccc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5809821
- Molecular weight: 475.55
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 120.43
- LogP: 3.7
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 8.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of fluorescent probe FITC tagged PDR1-KIX domain (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 2 hrs by fluorescence polarization binding assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#CCC(=O)NNC(=S)Nc1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4207615
- Molecule type: Small molecule
- Molecular weight: 303.17
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 76.95
- LogP: 2.22
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 29200; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: Nc1cc(=O)n(C(=S)Nc2ccc(Cl)cc2Cl)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5405172
- Molecular weight: 303.17
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 75.84
- LogP: 2.31
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 4.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on CAT transcript expression in Spastin Drosophila (Tubulin/Gal4 RNAi DSpast) neurodegenerative model at 10 uM flies raised in compound-enriched food by real-time PCR analysis
- Assay organism: Drosophila
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCn1cc(C/C(C(=O)/C=C/c2ccc(OC)cc2)=C(O)\C=C\c2ccc(OC)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL5393851
- Molecular weight: 473.57
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.47
- LogP: 5.45
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.21

## 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: CCOC(=O)Cn1cc(C/C(C(=O)/C=C/c2ccc(OC)cc2)=C(O)\C=C\c2ccc(OC)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL5405907
- Molecular weight: 503.56
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 112.77
- LogP: 4.21
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase at 0.1 to 1000 uM by chemiluminescence based assay
- Assay organism: Influenza A virus
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4206744
- Molecule type: Unknown
- Molecular weight: 4841.89
- Heavy atoms: 340
- Hydrogen bond donors: 64
- Hydrogen bond acceptors: 64
- TPSA: 1997.54
- LogP: -7.06
- Rotatable bonds: 199
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.03

## 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: NC(=O)c1nc(F)cnc1O
- Properties:
- ChEMBL ID: CHEMBL221722
- Preferred name: FAVIPIRAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 157.1
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 89.1
- LogP: -0.58
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## 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 Assay: PI3 kinases catalyse the phosphorylation of phosphatidylinositol 4,5-biphosphate (PIP2) to phosphatidylinositol 3,4,5-triphosphate (PIP3) in the presence of ATP and Mg2+ ions. The PIP3 product can be detected by displacement of biotin-PIP3 from energy transfer complexes consisting of europium labelled anti-GST monoclonal antibody, a GST-tagged Pleckstrin homology (PH) domain, biotinylated PIP3 and streptavidin-allophycocyanin (APC) by the time-resolved fluorescence resonance energy transfer (TR-FRET) (HTRF® PI3K enzyme assay, Millipore). Excitation (330 nm) of europium in the complex results in an energy transfer to the APC and a fluorescent emission at 665 nm although europium itself emits at its characteristic 620 nm. The PIP3 product formed by PI3K activity displaces biotin-PIP3 from the complex and results in a loss of energy transfer (decreasing signal). The compound to be tested was added, at the desired final concentrations, to a mixture of PIP2 substrate and recombinant PI3 kinase α, δ or γ enzymes (Millipore), and the mixture incubated for 2 hr at RT. Following this incubation period, ATP (20 μM) was added to the enzyme/compound/PIP2 substrate mixture and the resulting mixture was incubated for 30 min at RT. A stopping solution containing biotinylated PIP3 and the detection mix containing the GST tagged GRP1 pleckstrin homology (PH) domain and fluorophores were then added and the mixture was incubated at RT for 15-18 hr, prior to detection in a fluorescence microplate reader (Varioskan® Flash, ThermoFisher Scientific).
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 3-kinase regulatory subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)NC(=O)CCCC#Cc1cccc2nc(Cn3nc(-c4ccc(O)cc4)c4c(N)ncnc43)n(Cc3ccccc3Cl)c(=O)c12
- Properties:
- ChEMBL ID: CHEMBL3906959
- Molecule type: Small molecule
- Molecular weight: 661.17
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 153.84
- LogP: 5.29
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27; units nM; pChEMBL 7.57; comment 392401

## Query Molecule B
- Canonical SMILES: C#Cc1cccc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(Cc3cccc(OC)c3)c(=O)c12
- Properties:
- ChEMBL ID: CHEMBL2216862
- Molecule type: Small molecule
- Molecular weight: 529.56
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 133.97
- LogP: 3.58
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: compound was tested in vitro for inhibition of serine protease Trypsin.
- Target name: Trypsin II
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: N=C(N)C1CCCC(NC(=O)CN2CC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
- Properties:
- ChEMBL ID: CHEMBL421760
- Molecule type: Small molecule
- Molecular weight: 451.55
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 165.68
- LogP: -0.71
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 538; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: N=C(N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)c3cccc4ccccc34)C2=O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL263924
- Molecule type: Small molecule
- Molecular weight: 501.61
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 165.68
- LogP: 0.69
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HaCaT cells assessed reduction in cellular metabolic activity incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HaCaT
- Target name: HaCaT
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CC(N2C(=O)/C(=C/C(Cl)=C/c3ccc([N+](=O)[O-])cc3)SC2=S)C(=O)N1c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL5190672
- Molecular weight: 515.96
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 121.06
- LogP: 3.96
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.21

## 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 73600; units nM; pChEMBL 4.13

## Query Molecule B
- Canonical SMILES: O=C1CC(N2C(=O)/C(=C/C(Cl)=C/c3ccc([N+](=O)[O-])cc3)SC2=S)C(=O)N1c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL5428617
- Molecular weight: 578.85
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 100.83
- LogP: 5.01
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 4.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Chikungunya virus KC969207 infected in African green monkey Vero cells after 48 hrs by MTT dye-based assay
- Assay organism: Chikungunya virus
- Assay cell type: Vero
- Target name: Chikungunya virus
- Target type: ORGANISM
- Target organism: Chikungunya virus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4211638
- Molecule type: Small molecule
- Molecular weight: 404.59
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 7.41
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3030; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: CCCCOC(=O)c1ccccc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2447930
- Molecule type: Small molecule
- Molecular weight: 222.24
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 2.34
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human EML4-fused ALK F1174L mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
- Assay organism: Homo sapiens
- Assay cell type: NIH3T3
- Target name: ALK tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL601719
- Preferred name: CRIZOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 450.35
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.99
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 165; units nM; pChEMBL 6.78

## Query Molecule B
- Canonical SMILES: C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
- Properties:
- ChEMBL ID: CHEMBL3286830
- Preferred name: LORLATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 406.42
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 110.06
- LogP: 2.8
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 9.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
- Target name: Thromboxane A2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
- Properties:
- ChEMBL ID: CHEMBL269732
- Preferred name: TACROLIMUS ANHYDROUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 804.03
- Heavy atoms: 57
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 178.36
- LogP: 4.64
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 10000; units nM; pChEMBL 5; comment Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

## Query Molecule B
- Canonical SMILES: O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
- Properties:
- ChEMBL ID: CHEMBL1112
- Preferred name: ARIPIPRAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 448.39
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 4.86
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.72