jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Competitive inhibition of Mycobacterium tuberculosis PTPA by Lineweaver-Burke plot analysis
- Assay organism: Mycobacterium tuberculosis
- Target name: Low molecular weight protein-tyrosine phosphatase A
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)/C=C/c2ccc3ccccc3c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL484145
- Molecule type: Small molecule
- Molecular weight: 304.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 4.45
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.57

## 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: COc1ccc(C(=O)/C=C/c2ccc3ccccc3c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL217931
- Molecule type: Small molecule
- Molecular weight: 318.37
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 4.75
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal GST-tagged ITK (2 to 620 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: Tyrosine-protein kinase ITK/TSK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CC(=O)N1CC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(OC)cc5)cc4)[nH]c23)C1
- Properties:
- ChEMBL ID: CHEMBL4867893
- Molecule type: Unknown
- Molecular weight: 455.47
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 114.95
- LogP: 2.79
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1619; units nM; pChEMBL 5.79

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
- Properties:
- ChEMBL ID: CHEMBL3936761
- Preferred name: ZANUBRUTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 471.56
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.48
- LogP: 4.22
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 6.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against geranylgeranyltransferase-1 (type I)
- Assay organism: Homo sapiens
- Target name: Geranylgeranyl transferase type I
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cncc1C[C@@H](NCc1ccc(C#N)cc1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
- Properties:
- ChEMBL ID: CHEMBL280976
- Molecule type: Small molecule
- Molecular weight: 500.61
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 97.74
- LogP: 4.36
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3500; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: CN(Cc1ccc(C#N)cc1)[C@H](Cc1cncn1C)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
- Properties:
- ChEMBL ID: CHEMBL29980
- Molecule type: Small molecule
- Molecular weight: 514.63
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 88.95
- LogP: 4.7
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in C57BL/J6 mouse assessed as liver aspartate aminotransferase level
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(n1)C(=O)C1=C(NCCS1(=O)=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL520487
- Molecule type: Small molecule
- Molecular weight: 278.29
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.2
- LogP: -0
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-toxic

## Query Molecule B
- Canonical SMILES: O=C1C2=C(C(=O)c3nc(CO)ccc31)S(=O)(=O)CCN2
- Properties:
- ChEMBL ID: CHEMBL484186
- Molecule type: Small molecule
- Molecular weight: 294.29
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 113.43
- LogP: -0.82
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Plasmodium chabaudi recombinant chabaupain expressed in Escherichia coli
- Assay organism: Plasmodium chabaudi
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@@H](OCc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](/C=C/S(=O)(=O)c3ccccc3)CCc3ccccc3)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL1783730
- Molecule type: Small molecule
- Molecular weight: 849.06
- Heavy atoms: 61
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 138.49
- LogP: 7.86
- Rotatable bonds: 15
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.11

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

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

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@@H](OCc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](/C=C/S(=O)(=O)c3ccccc3)Cc3ccccc3)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL1783729
- Molecule type: Small molecule
- Molecular weight: 835.03
- Heavy atoms: 60
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 138.49
- LogP: 7.47
- Rotatable bonds: 14
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at SNAP-tagged oxytocin receptor (unknown origin) expressed in HEK293 cells assessed as IP accumulation at 1 uM after 45 mins by TR-FRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Oxytocin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1\C(=C/C=C/C=C/C2=[N+](CC)c3cc(S(=O)(=O)[O-])ccc3C2(C)C)C(C)(CCCC(=O)NCCOCCOCCOCCOCc2nnc(N3CC(Oc4ccc(F)cc4Cl)C3)n2-c2ccc(OC)nc2)c2cc(S(=O)(=O)O)ccc21.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3416753
- Molecule type: Small molecule
- Molecular weight: 1319.85
- Heavy atoms: 90
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 18
- TPSA: 286.44
- LogP: 8.26
- Rotatable bonds: 30
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.01

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

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

## Query Molecule B
- Canonical SMILES: COc1ccc(-n2c(COCCOCCOCCOCCNC(=O)CCCCCNC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)nnc2N2CC(Oc3ccc(F)cc3Cl)C2)cn1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3416751
- Molecule type: Small molecule
- Molecular weight: 1166.53
- Heavy atoms: 82
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 17
- TPSA: 285.46
- LogP: 7.32
- Rotatable bonds: 28
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biological Assay: Recombinant human procathepsin K was obtained from Enzo Life Sciences. Activation of the proenzyme was performed in 32.5 mM sodium acetate pH 3.5, EDTA 1 mM, NaCl 500 mM, human procathepsin K 5.5 uM, at room temperature. Activation times were optimized and varied between 35 and 150 minutes. Cathepsin K was preincubated with test compounds at various concentrations for 5 minutes at 25C. The assay was initiated by addition of substrate Z-Phe-Arg-aminomethylcoumarin ("Z-F-R-AMC" Bacchem) and the final assay conditions were 1.5 nM cathepsin K, 50 uM Z-F-R-AMC, 150 mM sodium acetate pH 5.5, 2.5 mM EDTA (Omnipure), 2.5 mM DTT (EMD), 0.01% BRIJ 35 (Sigma), and 4% DMSO (Acros). Test compounds were serially diluted with DMSO and water to include a final concentration range of 10 uM to 10 pM. The reaction was monitored fluorometrically for 5 minutes at 25C. using black 96-well Corning 3686 assay microplates with a Thermo Fluoroskan Ascent FL microplate reader.
- Assay organism: Homo sapiens
- Target name: Cathepsin K
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C(=N/NC(N)=S)c2cccc(C(=O)c3ccc(O)cc3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3699011
- Molecule type: Small molecule
- Molecular weight: 405.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.94
- LogP: 3.22
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6162; units nM; pChEMBL 5.21; comment 271984
- type IC50; relation =; value 3204; units nM; pChEMBL 5.49; comment 271986

## Query Molecule B
- Canonical SMILES: NC(=S)N/N=C(/c1ccc(F)cc1)c1cccc(C(=O)c2ccc(F)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL3699009
- Molecule type: Small molecule
- Molecular weight: 395.43
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.48
- LogP: 3.78
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Protein Mdm4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@@H](c2cccc(OC)c2)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5398827
- Molecular weight: 606.16
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.13
- LogP: 6.65
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 880; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2ccc(Cl)cc2F)[C@H]1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5402026
- Molecular weight: 602.53
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 113.68
- LogP: 6.23
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Synergistic antiproliferative activity against human HeLa cells at 2.5 to 5 uM after 72 hrs in presence of 6TP by alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCOc1cc(O)c(C(=O)/C=C/c2ccccc2)c(OCOC)c1
- Properties:
- ChEMBL ID: CHEMBL1734430
- Molecule type: Small molecule
- Molecular weight: 344.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.22
- LogP: 3.25
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.43

## 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: COCOc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(OCOC)c1
- Properties:
- ChEMBL ID: CHEMBL4537024
- Molecule type: Unknown
- Molecular weight: 358.39
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.22
- LogP: 3.56
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human LNCAP cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=S)Nc3cccc(C(F)(F)F)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3617876
- Molecule type: Small molecule
- Molecular weight: 616.61
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 96.51
- LogP: 5.42
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22230; units nM; pChEMBL 4.65

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=S)Nc3ccccc3C(F)(F)F)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3617885
- Molecule type: Small molecule
- Molecular weight: 616.61
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 96.51
- LogP: 5.42
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus pumilus CECT 29 up to 40 ug/mL by broth microdilution method
- Assay organism: Bacillus pumilus
- Target name: Bacillus pumilus
- Target type: ORGANISM
- Target organism: Bacillus pumilus

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL289191
- Preferred name: LUPEOL
- Molecule type: Small molecule
- Molecular weight: 426.73
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 8.02
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- 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(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](C[C@@H](O)[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL513025
- Preferred name: RIGIDENOL
- Molecule type: Small molecule
- Molecular weight: 440.71
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 7.2
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimigratory activity in human MDA-MB-231 cells assessed as reduction in cell migration at 2.5 uM incubated for 24 hrs by transwell migration 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: CCOc1cc(F)c2c(-c3ccc(C(=O)O)c(C(C)C)c3)ncnc2c1
- Properties:
- ChEMBL ID: CHEMBL5431962
- Molecular weight: 354.38
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.31
- LogP: 4.66
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.72

## 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: CCOc1ccc2c(-c3ccc(C(=O)O)c(C4CCCC4)c3)ncnc2c1
- Properties:
- ChEMBL ID: CHEMBL5426746
- Molecular weight: 362.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.31
- LogP: 5.05
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against asexual blood stage of Plasmodium falciparum 3D7 infected in human serum assessed as [3H]hypoxanthine incorporation incubated for 48 hrs prior to 3H]hypoxanthine addition measured after 24 hrs by liquid scintillation counting analysis
- Assay organism: Plasmodium falciparum
- Assay tissue: Serum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCCCOc1ccc(C(=O)NOCCCCCC(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL3289162
- Molecule type: Small molecule
- Molecular weight: 338.4
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.89
- LogP: 2.59
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)NOCCCCCC(=O)NO)cc1C
- Properties:
- ChEMBL ID: CHEMBL2312167
- Molecule type: Small molecule
- Molecular weight: 294.35
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.66
- LogP: 2.03
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HDAC3
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL343448
- Preferred name: ROMIDEPSIN
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 540.71
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 142.7
- LogP: 1.43
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.15; units nM; pChEMBL 9.82

## Query Molecule B
- Canonical SMILES: CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL430060
- Preferred name: APICIDIN
- Molecule type: Protein
- Molecular weight: 623.8
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 138.84
- LogP: 3.07
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 9.59