jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human LC3B expressed in Escherichia coli BL21-(DE3) by isothermal titration calorimetry
- Assay organism: Homo sapiens
- Target name: Microtubule-associated proteins 1A/1B light chain 3B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(O)ccc2c(O)c(NC(=O)c3cccc(CCC(C)C)c3)c(=O)oc12
- Properties:
- ChEMBL ID: CHEMBL4871486
- Molecule type: Unknown
- Molecular weight: 381.43
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 99.77
- LogP: 4.35
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 23500; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL36506
- Preferred name: NOVOBIOCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 612.63
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 200.01
- LogP: 3.63
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition of cell growth incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 210; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1)NO
- Properties:
- ChEMBL ID: CHEMBL5189571
- Molecular weight: 405.4
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.55
- LogP: 3.98
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human TLR9 expressed in HEK-Blue hTLR9 cells assessed as inhibition of TLR9 by cell based assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-Blue hTLR9
- Target name: Toll-like receptor 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [2H]c1ccc2c(N3C[C@H](CN4CC5(C4)OCc4cc(N6CC(C)(N)C6)ncc45)O[C@H](C)C3)ccc(C#N)c2n1
- Properties:
- ChEMBL ID: CHEMBL5091915
- Molecule type: Unknown
- Molecular weight: 512.64
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 103.77
- LogP: 2.37
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN(c2ccc(C#N)n3nccc23)C[C@H](CN2CC3(C2)OCc2cc(N4CC5(CN(C)C5)C4)ccc23)O1
- Properties:
- ChEMBL ID: CHEMBL5092293
- Molecule type: Unknown
- Molecular weight: 525.66
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 72.51
- LogP: 2.29
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MOLM-13 cells assessed as reduction in cell viability measured after 96 hrs in presence of TNF-alpha by CellTiter-Glo luminescent assay
- Assay organism: Homo sapiens
- Assay cell type: MOLM-13
- Target name: MOLM-13
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2cccc(OCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)c2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL5422160
- Molecular weight: 1103.44
- Heavy atoms: 79
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 220.63
- LogP: 7.25
- Rotatable bonds: 21
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL5420414
- Molecular weight: 560.74
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 99.77
- LogP: 3.9
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro cytotoxicity against. ovarian carcinoma cell line A2780cisR (cisplatin resistant counter part of A2780).
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OCC1CO1)N=C[C@@H]1CCCN1C2=O
- Properties:
- ChEMBL ID: CHEMBL128234
- Molecule type: Small molecule
- Molecular weight: 302.33
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 63.66
- LogP: 1.79
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1CCC[C@H]1C=N3)N=C[C@@H]1CCCN1C2=O
- Properties:
- ChEMBL ID: CHEMBL279754
- Preferred name: DSB-120
- Molecule type: Small molecule
- Molecular weight: 532.6
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 102.26
- LogP: 4.19
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of DNA damage in human BT-549 cells assessed as decrease in ubiquitin localization in nucleus at 0.12 uM incubated for 48 hrs by fluorescence confocal microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: BT-549
- Target name: BT-549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
- Properties:
- ChEMBL ID: CHEMBL5575779
- Molecular weight: 658.62
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 122.41
- LogP: 5.6
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.23

## 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
- Properties:
- ChEMBL ID: CHEMBL5574533
- Molecular weight: 676.66
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 122.41
- LogP: 5.3
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antibacterial activity against wild type Mycobacterium tuberculosis H37Rv assessed as bacterial growth inhibition
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL480
- Preferred name: LANSOPRAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 369.37
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.86
- LogP: 3.52
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL899
- Preferred name: LANSOPRAZOLE SULFIDE
- Molecule type: Small molecule
- Molecular weight: 353.37
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.8
- LogP: 4.5
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of LPS-stimulated COX2 expression in mouse RAW264.7 cells by Western blot
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1OC(O)C(c2cccc(-c3csc4ccccc34)c2)=C1c1cccc(-c2csc3ccccc23)c1
- Properties:
- ChEMBL ID: CHEMBL490196
- Molecule type: Small molecule
- Molecular weight: 516.64
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 46.53
- LogP: 8.24
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.24

## 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: CCCCc1ccc(-c2ccc(C3=C(Br)C(=O)OC3O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL491015
- Molecule type: Small molecule
- Molecular weight: 387.27
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 4.68
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human SNU475 cells assessed as accumulation at G2/M phase at cytotoxic IC100 measured after 48 hrs by propidium iodide staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: SNU-475
- Target name: SNU-475
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4097239
- Molecule type: Small molecule
- Molecular weight: 441.49
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 75.47
- LogP: 4.86
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.29

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc(OC)c(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c1
- Properties:
- ChEMBL ID: CHEMBL4059933
- Molecule type: Small molecule
- Molecular weight: 411.46
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 66.24
- LogP: 4.85
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells 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: O=C(/C=C/c1cccc(S(=O)(=O)n2ccc3cccnc32)c1)NO
- Properties:
- ChEMBL ID: CHEMBL3262727
- Molecule type: Small molecule
- Molecular weight: 343.36
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.29
- LogP: 1.79
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1240; units nM; pChEMBL 5.91

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MKNK2 (unknown origin) by KINOMEScan assay
- Assay organism: Homo sapiens
- Target name: MAP kinase-interacting serine/threonine-protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)O/N=C2/c3ccccc3-c3nc4ccccc4nc32)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3393603
- Molecule type: Small molecule
- Molecular weight: 411.42
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 82.9
- LogP: 4.24
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.33

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

## Query Molecule B
- Canonical SMILES: O=C(O/N=C1/c2ccccc2-c2nc3ccccc3nc21)c1ccco1
- Properties:
- ChEMBL ID: CHEMBL3393602
- Molecule type: Small molecule
- Molecular weight: 341.33
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 77.58
- LogP: 3.81
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to reduce cell density of AA8 cells to 50% after 4 hr of exposure to air
- Assay organism: Cricetulus griseus
- Assay cell type: CHO-AA8
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cc(C[N+](C)(CCCl)CCCl)c([N+](=O)[O-])n1C.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL332451
- Molecule type: Small molecule
- Molecular weight: 402.71
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 74.37
- LogP: -0.46
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32000; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: C[N+](CCCl)(CCCl)Cc1ccc([N+](=O)[O-])s1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL120804
- Molecule type: Small molecule
- Molecular weight: 333.67
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.14
- LogP: 0.08
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human RPS4X incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Small ribosomal subunit protein eS4, X isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 29.63; units nM; pChEMBL 7.53

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of NF-kappaB transcriptional activity in LPS-stimulated mouse RAW264.7 cells treated for 1 hr before LPS challenge measured after 6 hrs by luciferase reporter gene assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(NC1=CC(=O)[C@H]2O[C@H]2[C@H]1O)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL169300
- Preferred name: DEHYDROXYMETHYLEPOXYQUINOMICIN
- Molecule type: Small molecule
- Molecular weight: 261.23
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 99.16
- LogP: -0.28
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.64

## 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: O=C1C=C(CO)[C@H](O)[C@@H]2O[C@H]12
- Properties:
- ChEMBL ID: CHEMBL493204
- Preferred name: PARASITENONE
- Molecule type: Small molecule
- Molecular weight: 156.14
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.06
- LogP: -1.38
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HPK1 in human PBMC cells assessed as increase in IL-2 release at above 0.3 uM preincubated with compound for 1 hr followed by stimulation with alphaCD3/CD28 measured after 48 hrs by ELISA assay
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: Mitogen-activated protein kinase kinase kinase kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(-c2cc3cc(NC(=O)C4CC4)ncc3c(N)c2F)cnc2c1NCCO2
- Properties:
- ChEMBL ID: CHEMBL5433748
- Molecular weight: 393.42
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 102.16
- LogP: 3.48
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.59

## 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: Cc1c(-c2cc(N)c3cnc(Nc4ccc5c(c4)CN(C)CC5)nc3c2)cnc2c1NCCO2
- Properties:
- ChEMBL ID: CHEMBL5429757
- Molecular weight: 453.55
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 101.22
- LogP: 4.12
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1