jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antimycobacterial activity against isoniazid/rifampicin/kanamycin/streptomycin/ofloxacin/moxifloxacin/levofloxacin-resistant Mycobacterium tuberculosis by microplate Alamar Blue assay
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C(/N=N/c1ccccc1)c1ccccc1)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL4083933
- Molecule type: Small molecule
- Molecular weight: 376.37
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 126.87
- LogP: 3.68
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccccc1/N=N/C(=N/NC(=O)c1cc(O)c(O)c(O)c1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4097559
- Molecule type: Small molecule
- Molecular weight: 390.4
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 126.87
- LogP: 3.99
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MGC cells after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: MGC
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C[C@@]12CO[C@H](c3ccc(O)cc3)O[C@@H]1CC[C@@]1(C)[C@H]2CC[C@H]2C[C@@H]3C[C@@]21CC[C@]3(O)CO
- Properties:
- ChEMBL ID: CHEMBL1824860
- Preferred name: INFLATIN A
- Molecule type: Small molecule
- Molecular weight: 442.6
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 79.15
- LogP: 4.55
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 54500; units nM; pChEMBL 4.26

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 8.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human U937 cells after 24 to 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCC(=O)Nc1csc2c1C(=O)c1ccccc1C2=O.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1801521
- Molecule type: Small molecule
- Molecular weight: 400.33
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 126.56
- LogP: 2.05
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: CCN(CC)CC(=O)Nc1csc2c1C(=O)c1ccccc1C2=O.Cl
- Properties:
- ChEMBL ID: CHEMBL1801527
- Molecule type: Small molecule
- Molecular weight: 378.88
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.48
- LogP: 3.23
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: In vitro activity
- Label type: binary
- Binary semantics: activity
- Assay description: In vitro activity screen on S. mansoni schistosomula at 10 uM. Compound-induced effects were assessed by quantifying larva motility and phenotype using Roboworm.
- Assay organism: Schistosoma mansoni
- Target name: Schistosoma mansoni
- Target type: ORGANISM
- Target organism: Schistosoma mansoni

## Reference Molecule A
- Canonical SMILES: CC1=C(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C2(CCN(CCc3ccccc3)CC2)OC1=O
- Properties:
- ChEMBL ID: CHEMBL5441250
- Molecular weight: 527.59
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.09
- LogP: 4.3
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.54

## 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 In vitro activity; text Inactive

## Query Molecule B
- Canonical SMILES: COc1cc([S+]([O-])Cc2ccccc2)ccc1-c1nc2ccncc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5441197
- Molecular weight: 363.44
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.86
- LogP: 3.94
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of PKC in human J-Lat 6.3 cells infected with latent HIV-1 assessed as reversal of HIV-1 latency by measuring increase of GFP-positive cells at 10 uM in presence of PKC alpha/beta inhibitor Go-6976 incubated for 24 hrs by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: J-Lat 6.3
- Target name: Protein kinase C (PKC)
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCc1ccc2c(c1)N(C)[C@H](C(C)C)C(=O)N[C@H](CO)C2
- Properties:
- ChEMBL ID: CHEMBL5678793
- Molecular weight: 402.62
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.57
- LogP: 4.86
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.52

## 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: CCCCCCCCCCc1ccc2c(c1)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C2
- Properties:
- ChEMBL ID: CHEMBL34971
- Molecule type: Small molecule
- Molecular weight: 402.62
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.57
- LogP: 4.86
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of calcium influx in LNCaP (prostate).
- Assay organism: Homo sapiens
- Assay tissue: Prostate gland
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(CCN2CCC[C@H]2COC(c2ccccc2)c2ccc(Cl)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL124112
- Molecule type: Small molecule
- Molecular weight: 436
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 6.16
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.4

## 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: COc1ccc(CCN2CCC(COC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL332875
- Molecule type: Small molecule
- Molecular weight: 484.47
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 7.06
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF-10A cells assessed as reduction in cell viability measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF-10A
- Target name: MCF-10A
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 490; units nM; pChEMBL 6.31

## Query Molecule B
- Canonical SMILES: COc1cc2cc(N)c(=O)oc2cc1OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4795528
- Molecule type: Unknown
- Molecular weight: 489.46
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 171.03
- LogP: 1.69
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on E-cadherin protein expression in human MCF7 cells at 1.7 to 15 uM measured after 48 hrs by immunoblot analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)c3c(cnnc3P(=O)(c3ccccc3)c3ccccc3)C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5562724
- Molecular weight: 522.63
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.92
- LogP: 5.66
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.42

## 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: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)c3c(cnnc3P(=O)(Nc3ccccc3)Nc3ccccc3)C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5574167
- Molecular weight: 552.66
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.98
- LogP: 7.06
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
- Assay organism: Homo sapiens
- Assay cell type: T-cell
- Target name: JAK3/JAK1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1nc2ccc(Nc3nc(Nc4cccc(S(N)(=O)=O)c4)ncc3C)cc2s1
- Properties:
- ChEMBL ID: CHEMBL5203476
- Molecular weight: 442.53
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 132.12
- LogP: 3.54
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13030; units nM; pChEMBL 4.88

## Query Molecule B
- Canonical SMILES: Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2[nH]c(=O)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL5199794
- Molecular weight: 411.45
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 158.65
- LogP: 2.09
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Streptococcus pyogenes ATCC BAA 1402 by broth microdilution method
- Assay organism: Streptococcus pyogenes
- Target name: Streptococcus pyogenes
- Target type: ORGANISM
- Target organism: Streptococcus pyogenes

## Reference Molecule A
- Canonical SMILES: CNc1cc(=O)c2c(O)c3c(=O)c4c5c(c(OC)cc4c(=O)c3cc2c1=O)C(=O)OC5
- Properties:
- ChEMBL ID: CHEMBL4249775
- Molecule type: Small molecule
- Molecular weight: 419.35
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 136.07
- LogP: 0.89
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.36

## 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 MIC; comment Active

## Query Molecule B
- Canonical SMILES: COc1cc2c(=O)c3cc4c(=O)c(OC)cc(=O)c4c(O)c3c(=O)c2c2c1C(=O)OC2
- Properties:
- ChEMBL ID: CHEMBL4240005
- Molecule type: Small molecule
- Molecular weight: 420.33
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 133.27
- LogP: 0.86
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity determined against prolyl oligopeptidase (Tc80) in Trypanosoma cruzi
- Assay organism: Trypanosoma cruzi
- Target name: Prolyl endopeptidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1cc(-c2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL97152
- Molecule type: Small molecule
- Molecular weight: 473.53
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 92.95
- LogP: 4.32
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.87; units nM; pChEMBL 8.73
- type Ki; relation =; value 0.21; units nM; pChEMBL 9.68

## Query Molecule B
- Canonical SMILES: C[Si](C)(C)c1cc(C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)no1
- Properties:
- ChEMBL ID: CHEMBL99305
- Molecule type: Small molecule
- Molecular weight: 469.61
- Heavy atoms: 33
- Hydrogen bond acceptors: 6
- TPSA: 92.95
- LogP: 3.19
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 9.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PubChem BioAssay. Late stage counterscreen for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS): Luminescence-based cell-based high throughput dose response assay to identify compounds that are cytotoxic to Jurkat human T lymphocyte cells. (Class of assay: confirmatory)
- Assay cell type: Jurkat
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(CN1CCSC1=NCc1ccccc1)c1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1626000
- Molecule type: Small molecule
- Molecular weight: 379.31
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.67
- LogP: 4.78
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 83186; units nM; pChEMBL 4.08; comment inactive

## Query Molecule B
- Canonical SMILES: O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1
- Properties:
- ChEMBL ID: CHEMBL1425556
- Molecule type: Small molecule
- Molecular weight: 548.44
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.47
- LogP: 5.06
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Capan1 cells assessed as growth inhibition by measuring ATP levels after 72 hrs by ATPlite assay
- Assay organism: Homo sapiens
- Assay cell type: CAPAN-1
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCC(=O)NO
- Properties:
- ChEMBL ID: CHEMBL598377
- Molecule type: Small molecule
- Molecular weight: 462.91
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 105.6
- LogP: 5.01
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL598797
- Preferred name: CUDC-101
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 434.5
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 105.6
- LogP: 4.2
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL70
- Preferred name: MORPHINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 285.34
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 52.93
- LogP: 1.2
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 484; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: Cl.Cl.O=C(O)CN[C@H]1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
- Properties:
- ChEMBL ID: CHEMBL3216476
- Molecule type: Small molecule
- Molecular weight: 591.58
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.26
- LogP: 4.5
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 8.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in rat liver lysosomal homogenate assessed as drug degradation at 50 uM and measured upto 24 hrs by HPLC-MS analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C/C(=N\OCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCCN)C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCCN)C(=O)NCC(N)=O)[C@H](C)O)[C@H](C)O)[C@H](C)O)[C@@H](C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1
- Properties:
- ChEMBL ID: CHEMBL5279075
- Molecular weight: 2827.17
- Heavy atoms: 196
- Hydrogen bond donors: 35
- Hydrogen bond acceptors: 41
- TPSA: 1066.33
- LogP: -9.07
- Rotatable bonds: 90
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

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

## Query Molecule B
- Canonical SMILES: C/C(=N\OCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1
- Properties:
- ChEMBL ID: CHEMBL5280111
- Molecular weight: 1429.48
- Heavy atoms: 97
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 21
- TPSA: 531.97
- LogP: -2.97
- Rotatable bonds: 42
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0