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: Mutant IDH1 R132H Biochemical Assay: mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by luminescent readout.The biochemical reactions were performed at 32° C. in 384-well plates using a reaction volume of 41 μl and the following assay buffer conditions: 50 mM Tris pH 7.5, 100 mM NaCl, 20 mM MgCl2, 0.05% BSA, 0.01% Brij, 1 μM NADPH, and 250 μM α-KG. The IDH1 R132H enzyme was used in a final concentration of 1.5 nM. Test compounds were used in a concentration range between 0 and 10 μM. The final DMSO concentration was 2.4%.The reaction was incubated for 30 minutes, then 40 μl of detection mix (0.75 μg/ml Luciferase, 0.02 U/ml Oxidoreductase, 4 μg/ml FMN, 2 μl/ml Decanal/Ethanol, 50 mM Tris pH 7.5, 0.5% Glycerin, 0.01% Tween-20, 0.05% BSA) was added. Luminescence was measured on a luminescent reader (10 seconds measuring time, 1 second integration period, 30% sensitivity). The decrease in luminescence is proportional to mIDH1 activity. IC50 values are determined by interpolation from plots of relative luminescence versus inhibitor concentration.
- Target name: Isocitrate dehydrogenase [NADP] cytoplasmic
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1C[C@@H](n2c(Nc3ccc(SC(F)(F)F)cc3)nc3cc(-c4ccn[nH]4)ccc32)CC(C)(C)C1
- Properties:
- ChEMBL ID: CHEMBL5756309
- Molecular weight: 499.61
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.53
- LogP: 8.17
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 770; units nM; pChEMBL 6.11; comment 580477

## Query Molecule B
- Canonical SMILES: Cc1noc(C)c1-c1ccc2c(c1)nc(Nc1ccc(SC(F)(F)F)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1
- Properties:
- ChEMBL ID: CHEMBL6033699
- Molecular weight: 528.64
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 55.88
- LogP: 9.05
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BRD3 BD2 (unknown origin) after 1 hr by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL1957266
- Molecule type: Small molecule
- Molecular weight: 457
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.37
- LogP: 5.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 69; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: Cc1cc(/N=N/c2ccc3c(c2)CCC(=O)N3)c(N)cc1O
- Properties:
- ChEMBL ID: CHEMBL4176038
- Molecule type: Small molecule
- Molecular weight: 296.33
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.07
- LogP: 3.58
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biological Assay: Assays for the compounds reported below were conducted in 1536-well plates and 2 mL reactions are prepared from addition of HIS-TGFβR1 T204D or HIS-TGFβR2 WT, anti-HIS detection antibody, a labeled small molecule probe (Kd=<100 nM; koff=<0 s−1.) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.01% Brij35, 4 mM DTT, and 0.05 mg/ml BSA). The reaction is incubated for 1 hour at room temperature and the HTRF signal was measured on an Envision plate reader (Ex: 340 nm; Em: 520 nm/495 nm). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay are 1 nM HIS-TGFβR1 T204D or HIS-TGFβR2 WT, 0.2 nM anti-HIS detection antibody, labeled small molecule probe (at Kd) and 0.5% DMSO. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations.
- Target name: TGF-beta receptor type-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cnn2ccc(-c3cccnc3-c3cccc(C(F)(F)F)n3)nc12
- Properties:
- ChEMBL ID: CHEMBL5765253
- Molecular weight: 413.36
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 82.27
- LogP: 4.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46; units nM; pChEMBL 7.34; comment 792917

## Query Molecule B
- Canonical SMILES: COCCNC(=O)c1cnc2ccc(-c3cccnc3-c3cccc(C)n3)cn12
- Properties:
- ChEMBL ID: CHEMBL5746723
- Molecular weight: 387.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.41
- LogP: 3.14
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to biotinylated BRD1 (unknown origin) expressed in Escherichia coli at 0.2 to 1 uM by Biolayer Interferometric analysis
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1ccn2c(C(C)=O)cc(-c3cccc(OC)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3769590
- Molecule type: Small molecule
- Molecular weight: 323.39
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.94
- LogP: 4.61
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.62

## 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: CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL3739699
- Molecule type: Small molecule
- Molecular weight: 371.46
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 64.85
- LogP: 4
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at beta-galactosidase fused human GPR55 expressed in CHO cells assessed as inhibition of LPI-induced receptor activation by measuring beta-arrestin 2 recruitment incubated for 90 mins by PathHunter chemiluminescence based assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: G-protein coupled receptor 55
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccco1)N1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
- Properties:
- ChEMBL ID: CHEMBL5273001
- Molecular weight: 368.46
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 62.47
- LogP: 3.13
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 680; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(c1)sc1nc(C)nc(N3CCN(C(=O)c4ccco4)CC3)c12
- Properties:
- ChEMBL ID: CHEMBL5278170
- Molecular weight: 392.48
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 62.47
- LogP: 4.02
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Probable ATP-dependent RNA helicase DDX5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 15.73; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: HTRF FRET Assay: BACE1: Reagents: Na+-Acetate pH 5; 1% Brij-35; Glycerol; Dimethyl Sulfoxide (DMSO); Recombinant human soluble BACE1 catalytic domain (>95% pure); APP Swedish mutant peptide substrate (QSY7-APPswe-Eu): QSY7-EISEVNLDAEFC-Europium-amide.A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay monitors the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide). This substrate contains an N-terminal QSY7 moiety that serves as a quencher of the C-terminal Europium fluorophore (620 nm Em). In the absence of enzyme activity, 620 nm fluorescence is low in the assay and increased linearly over 3 hours in the presence of uninhibited BACE1 enzyme. Inhibition of BACE1 cleavage of the QSY7-APPswe-Eu substrate by inhibitors is manifested as a suppression of 620 nm fluorescence.
- Assay organism: Homo sapiens
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccnc(Oc2ccc(F)c([C@]34CO[C@@H](C)C[C@H]3S(=O)(=O)N(C)C(=N)N4)c2)n1
- Properties:
- ChEMBL ID: CHEMBL5992369
- Molecular weight: 451.48
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 126.73
- LogP: 1.59
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7.5; units nM; pChEMBL 8.12; comment 894526

## Query Molecule B
- Canonical SMILES: COC[C@H]1C[C@@H]2[C@](c3cc(Oc4cnccc4Cl)ccc3F)(CO1)NC(=N)N(C)S2(=O)=O
- Properties:
- ChEMBL ID: CHEMBL5990036
- Molecular weight: 484.94
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 113.84
- LogP: 2.47
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for in vitro antitumor activity, using SCC25 human head and neck squamous carcinoma cells
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL34259
- Preferred name: METHOTREXATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.45
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 210.54
- LogP: 0.27
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL149164
- Molecule type: Small molecule
- Molecular weight: 572.58
- Heavy atoms: 42
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 235.54
- LogP: 1.89
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 8.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human K562 assessed as reduction in cell viability after 72 hrs by CellTiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc2[nH]c(-c3ccc(-c4nc5ccccc5[nH]4)nc3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL4529707
- Molecule type: Unknown
- Molecular weight: 311.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.25
- LogP: 4.17
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## 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 EC50; relation =; value 7330; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: CC(C)C(=O)Nc1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL4448276
- Molecule type: Unknown
- Molecular weight: 336.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.13
- LogP: 5.39
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Calcium/calmodulin-dependent protein kinase kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C(=O)N1N=CC[C@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4521353
- Molecule type: Unknown
- Molecular weight: 230.31
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 32.67
- LogP: 2.99
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.73

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc3c(c2)OCCO3)C1
- Properties:
- ChEMBL ID: CHEMBL4574669
- Molecule type: Unknown
- Molecular weight: 395.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.41
- LogP: 1.93
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.71

## 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: Binding activity towards Rolipram binding site of phosphodiesterase 4
- Target name: Phosphodiesterase 4
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)NC2CCc3ccccc32)cc1OC
- Properties:
- ChEMBL ID: CHEMBL88524
- Molecule type: Small molecule
- Molecular weight: 297.35
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 3.12
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.94

## 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 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N(Cc2cccnc2)S(C)(=O)=O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL92362
- Molecule type: Small molecule
- Molecular weight: 386.45
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 102.87
- LogP: 1.25
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PIM1 (unknown origin) assessed as reduction in full length human BAD phosphorylation at Ser112 residues by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase pim-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(-c2ccc(N3CCNCC3)cc2)cc2c(Cl)cc(C#N)nc21
- Properties:
- ChEMBL ID: CHEMBL4103321
- Molecule type: Small molecule
- Molecular weight: 351.84
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.88
- LogP: 3.17
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.77

## 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 IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CN1CCC(NC(=O)c2ccc(-c3c(-c4ccc(N5CCN(C)CC5)cc4)n(C)c4nccc(Cl)c34)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4065485
- Molecule type: Small molecule
- Molecular weight: 557.14
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.64
- LogP: 5.14
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against pleconaril-resistant Coxsackievirus B3 97927 11207M/I1092 mutant infected in human HeLa cell line assessed as inhibition of virus-induced cytopathic effect measured after 48 hrs by crystal violet uptake assay
- Assay organism: Coxsackievirus B3
- Target name: Coxsackievirus B3
- Target type: ORGANISM
- Target organism: Coxsackievirus B3

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cc(CCCOc2c(OC)cc(-c3noc(C(F)(F)F)n3)cc2[N+](=O)[O-])on1
- Properties:
- ChEMBL ID: CHEMBL4782348
- Molecule type: Unknown
- Molecular weight: 486.36
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 152.85
- LogP: 3.85
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- 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 IC50; relation =; value 10050; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cc(CCCOc2ccc(-c3noc(C(F)(F)F)n3)cc2[N+](=O)[O-])on1
- Properties:
- ChEMBL ID: CHEMBL4785393
- Molecule type: Unknown
- Molecular weight: 456.33
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 143.62
- LogP: 3.84
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in rat hepatocytes
- Assay organism: Rattus norvegicus
- Assay cell type: Hepatocyte
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL374580
- Molecule type: Small molecule
- Molecular weight: 470.39
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.5
- LogP: 3.81
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

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

## Query Molecule B
- Canonical SMILES: COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL232943
- Preferred name: MK0686
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 486.85
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.5
- LogP: 4.32
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 1