jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HUVEC cells assessed as reduction in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(N)cc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4863844
- Molecule type: Unknown
- Molecular weight: 402.38
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 104.96
- LogP: 3.92
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1130; units nM; pChEMBL 5.95

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(Cl)c3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4853818
- Molecule type: Unknown
- Molecular weight: 435.84
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.94
- LogP: 4.86
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biochemical Assay: USP28: Each assay was performed in a final volume of 20 μL in assay buffer containing 20 mM Tris-HCl (pH 8, (1M Tris-HCl, pH 8 solution; Corning 46-031-CM)), 2 mM CaCl2) (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.01% Prionex (0.22 μM filtered, Sigma # G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at −20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at −20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 μM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin-Rhodamine 110, R&D Systems # U-555) concentration was 25 nM with [Ub-Rh110]<<Km. 10 μL of 2× enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2×Ub-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 μL of 2×Ub-Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
- Target name: Ubiquitin carboxyl-terminal hydrolase 28
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cnc2c(N)c(C(=O)NCCc3ccc(N4C5CCC4CNC5)cc3)sc2n1
- Properties:
- ChEMBL ID: CHEMBL5991611
- Molecular weight: 422.56
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 96.17
- LogP: 2.5
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6000; units nM; pChEMBL 5.22; comment 993935

## Query Molecule B
- Canonical SMILES: Cc1cnc2c(N)c(C(=O)NC[C@H](C)c3ccc(N4CC5CCC(C4)N5)c(F)c3)sc2n1
- Properties:
- ChEMBL ID: CHEMBL4160957
- Molecule type: Small molecule
- Molecular weight: 454.58
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 96.17
- LogP: 3.2
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of vitronectin from integrin alphavbeta3 receptor
- Target name: Integrin alpha-V/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CC1CN(CC(=O)NCC2CCC(Nc3nc4ccccc4[nH]3)CC2)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL273169
- Molecule type: Small molecule
- Molecular weight: 489.58
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 127.42
- LogP: 3.36
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.38

## 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: O=C(O)CC1CC(=O)N(CC(=O)NCC2CCC(Nc3nc4ccccc4[nH]3)CC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL255952
- Molecule type: Small molecule
- Molecular weight: 489.58
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 127.42
- LogP: 3.65
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 8.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against Homo sapiens (human) HT1080 cells after 48 hr by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-1080
- Target name: HT-1080
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@@H](OCCNC(=O)Nc2ccc(Cl)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL2298342
- Molecule type: Small molecule
- Molecular weight: 480.99
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.28
- LogP: 4.69
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.47

## 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 43870; units nM; pChEMBL 4.36

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@@H](OCCNC(=O)Nc2ccc([N+](=O)[O-])cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL2298344
- Molecule type: Small molecule
- Molecular weight: 491.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 130.42
- LogP: 3.94
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 4.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human plasmin
- Assay organism: Homo sapiens
- Target name: Plasminogen
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4227743
- Molecule type: Small molecule
- Molecular weight: 615.48
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 136.81
- LogP: 5.72
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 76600; units nM; pChEMBL 4.12

## Query Molecule B
- Canonical SMILES: COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4226897
- Molecule type: Small molecule
- Molecular weight: 615.48
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 136.81
- LogP: 5.72
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluation of inhibition of transition state thrombin
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)N1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
- Properties:
- ChEMBL ID: CHEMBL38927
- Molecule type: Small molecule
- Molecular weight: 466.56
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 168.92
- LogP: -1.11
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: CCOC(=O)[C@]1(NS(=O)(=O)Cc2ccccc2)CCCN(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1=O
- Properties:
- ChEMBL ID: CHEMBL329865
- Molecule type: Small molecule
- Molecular weight: 538.63
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 195.22
- LogP: -1.18
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human RS4-11 cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: RS4-11
- Target name: RS4-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15390; units nM; pChEMBL 4.81

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2cc(OC)c(C(=O)N3CCOCC3)cc2OC)c2cc(C)[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5268484
- Molecular weight: 451.52
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.79
- LogP: 3.37
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Leucine--tRNA ligase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli (strain K12)

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4558119
- Molecule type: Unknown
- Molecular weight: 486.46
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 223.27
- LogP: -3.19
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.22

## 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
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Nc1ccn([C@@H]2O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL4460886
- Molecule type: Unknown
- Molecular weight: 485.48
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 229.32
- LogP: -2.9
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
- Assay organism: Mus musculus
- Assay cell type: P388/S
- Target name: DNA topoisomerase 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccc(CO)cn1
- Properties:
- ChEMBL ID: CHEMBL507295
- Molecule type: Small molecule
- Molecular weight: 671.62
- Heavy atoms: 49
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 13
- TPSA: 243.09
- LogP: 0.26
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1cccc(CO)c1
- Properties:
- ChEMBL ID: CHEMBL449831
- Molecule type: Small molecule
- Molecular weight: 670.63
- Heavy atoms: 49
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 12
- TPSA: 230.2
- LogP: 0.86
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Nuclear receptor subfamily 1 group I member 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc(-c2nc3sccn3c2-c2nc(Cc3ccc(Cl)c(Cl)c3)no2)cc1
- Properties:
- ChEMBL ID: CHEMBL5434877
- Molecular weight: 461.76
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.22
- LogP: 6.66
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: CSc1ccc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5432712
- Molecular weight: 431.95
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.01
- LogP: 5.68
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BGC823 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: BGC-823
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc2c3ccccc3n(CCCc3ccccc3)c2cn1
- Properties:
- ChEMBL ID: CHEMBL3585446
- Molecule type: Small molecule
- Molecular weight: 330.39
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 4.52
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 36700; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: Cc1nc(C(=O)OCCCOC(=O)c2cc3c4ccccc4n(C)c3c(C)n2)cc2c3ccccc3n(C)c12
- Properties:
- ChEMBL ID: CHEMBL3585414
- Molecule type: Small molecule
- Molecular weight: 520.59
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 88.24
- LogP: 5.79
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells assessed as reduction in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn(-c2ccc(F)cc2)nc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)c1=O
- Properties:
- ChEMBL ID: CHEMBL4753566
- Molecule type: Unknown
- Molecular weight: 517.49
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.21
- LogP: 4.61
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1430; units nM; pChEMBL 5.84

## Query Molecule B
- Canonical SMILES: Cc1cc(=O)n(-c2ccccc2)nc1C(=O)Nc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL4752067
- Molecule type: Unknown
- Molecular weight: 499.5
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.21
- LogP: 4.47
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat serum BuChE using S-butyrylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
- Assay organism: Rattus norvegicus
- Assay tissue: Serum
- Target name: Butyrylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1Nc1ccc(=O)n(Cc2cccc(NC(=O)N3CCC(C(=O)N(C)C(C)C)CC3)c2)n1
- Properties:
- ChEMBL ID: CHEMBL2375369
- Molecule type: Small molecule
- Molecular weight: 516.65
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.57
- LogP: 4.45
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.48

## 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: CCN(C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(Nc4ccccc4C)ccc3=O)c2)CC1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL2376364
- Molecule type: Small molecule
- Molecular weight: 530.67
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.57
- LogP: 4.84
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-proliferative activity against human EOL1 cells assessed as cell viability measured after 5 days incubation by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: EOL1
- Target name: EOL1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(c1cc(-c2ccc(CN3CCN(C(=O)CCCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL5289464
- Molecular weight: 1154.53
- Heavy atoms: 83
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 209.61
- LogP: 8.52
- Rotatable bonds: 23
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.04

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

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

## Query Molecule B
- Canonical SMILES: CCN(c1cc(-c2ccc(CN3CCN(CCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL5089835
- Molecule type: Unknown
- Molecular weight: 942.17
- Heavy atoms: 69
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 173.69
- LogP: 6.45
- Rotatable bonds: 19
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.43