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: Antioxidant activity in rat liver microsome assessed as inhibition of FeSO4-induced lipid peroxidation at 10 uM incubated for 15 mins prior to FeSO4-challenge measured after 15 mins by modified thiobarbituric acid method
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Liver microsomes
- Target type: SUBCELLULAR
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC
- Properties:
- ChEMBL ID: CHEMBL2062952
- Preferred name: BENZOYLMESACONINE
- Molecule type: Small molecule
- Molecular weight: 589.68
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 147.38
- LogP: -0.31
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.31

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCN1C[C@]2(COC)CC[C@H](O)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C[C@H]24)[C@@H](OC)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2062948
- Molecule type: Small molecule
- Molecular weight: 557.68
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 117.92
- LogP: 1.34
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
- Assay organism: Rattus norvegicus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc2oc(-c3cccc(OCCCCCCN(C)Cc4ccccc4)c3)cc(=O)c2c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3577542
- Molecule type: Small molecule
- Molecular weight: 531.65
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 70.37
- LogP: 6.56
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2130; units nM; pChEMBL 5.67

## Query Molecule B
- Canonical SMILES: CCN(CCCCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
- Properties:
- ChEMBL ID: CHEMBL3577511
- Molecule type: Small molecule
- Molecular weight: 547.65
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 79.6
- LogP: 6.18
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3 kinase p110alpha/p85-alpha complex
- Assay organism: Homo sapiens
- Target name: PI3-kinase p110-alpha/p85-alpha
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL428496
- Preferred name: WORTMANNIN
- Molecule type: Small molecule
- Molecular weight: 428.44
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 109.11
- LogP: 2.54
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.2; units nM; pChEMBL 8.92

## Query Molecule B
- Canonical SMILES: COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CC[C@H](OC(=O)Cc3cc(=O)oc4cc(N(C)C)ccc34)[C@@]2(C)C[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL208279
- Molecule type: Small molecule
- Molecular weight: 659.69
- Heavy atoms: 48
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 151.79
- LogP: 4.29
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for clone human Beta-2 adrenergic receptor from CHO cell membranes in the presence of I-iodocyanopindolol
- Assay cell type: CHO
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cnn(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)n2)cc1F
- Properties:
- ChEMBL ID: CHEMBL63357
- Molecule type: Small molecule
- Molecular weight: 588.67
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 131.26
- LogP: 4.14
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(-c3ccc(F)cc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL305558
- Molecule type: Small molecule
- Molecular weight: 558.64
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 122.03
- LogP: 4.13
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. Cell fusion assay for clade C HIV-1ZM109 Env Measured in Cell-Based System Using Plate Reader - 7013-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)c1cnccn1
- Properties:
- ChEMBL ID: CHEMBL1447442
- Molecule type: Small molecule
- Molecular weight: 437.53
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.5
- LogP: 2.24
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- 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 AC50; relation <; value 260; units nM; comment active

## Query Molecule B
- Canonical SMILES: CC[C@@]12C(=O)N(c3cccc(Cl)c3)C(=O)N1[C@H](c1ccc(Br)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL1436659
- Molecule type: Small molecule
- Molecular weight: 558.86
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 78
- LogP: 5.17
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Klebsiella pneumoniae at 100 ug/ml after 24 hrs by agar well diffusion method
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NS(=O)(=O)Cc2nnc(CS(=O)(=O)C3CNN=C3S(=O)(=O)c3ccc(C)cc3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL2043107
- Molecule type: Small molecule
- Molecular weight: 553.64
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 177.76
- LogP: 1.3
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.41

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(NS(=O)(=O)Cc2nnc(CS(=O)(=O)c3c[nH]cc3S(=O)(=O)c3ccc(C)cc3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL2043098
- Molecule type: Small molecule
- Molecular weight: 550.64
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 169.16
- LogP: 2.76
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CP-526427 from AMPA receptor in rat forebrain membranes
- Assay organism: Rattus norvegicus
- Target name: Glutamate receptor ionotropic, AMPA
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1=O)OCO3
- Properties:
- ChEMBL ID: CHEMBL344603
- Molecule type: Small molecule
- Molecular weight: 366.38
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.25
- LogP: 1.86
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: Nc1ccc(C2=NNC(=O)Cc3cc4c(cc32)OCCO4)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL370555
- Molecule type: Small molecule
- Molecular weight: 343.77
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.94
- LogP: 2.12
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antioxidant activity assessed as ABTS radical scavenging activity
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
- Properties:
- ChEMBL ID: CHEMBL196
- Preferred name: ASCORBIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 176.12
- Heavy atoms: 12
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.22
- LogP: -1.41
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16000; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: Cc1cc(O)c2c(c1O)[C@H](O)[C@H]1C[C@@H](O)C[C@H](O)[C@@H]1C2=O
- Properties:
- ChEMBL ID: CHEMBL4063848
- Molecule type: Small molecule
- Molecular weight: 294.3
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 118.22
- LogP: 0.38
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human C-terminal FLAG-tagged GCN5 HAT domain (362 to 837 residues) expressed in baculovirus infected Sf9 cells using histone H3 (1 to 21 residues) as substrate
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Histone acetyltransferase KAT2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c2cccnc2sn1Cc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL1795624
- Molecule type: Small molecule
- Molecular weight: 310.3
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 34.89
- LogP: 3.53
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 87360; units nM; pChEMBL 4.06

## Query Molecule B
- Canonical SMILES: O=c1c2cccnc2sn1-c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL106011
- Molecule type: Small molecule
- Molecular weight: 246.27
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 34.89
- LogP: 2.59
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Candida albicans FBA-2
- Assay organism: Candida albicans
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C([O-])C(CCCCN(O)C(=O)COP(=O)([O-])O)C(=O)O.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL1952347
- Molecule type: Small molecule
- Molecular weight: 373.16
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 187.56
- LogP: -8.69
- Rotatable bonds: 10
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: O=C(CO)N(O)CCCCOP(=O)([O-])O.[Na+]
- Properties:
- ChEMBL ID: CHEMBL1952349
- Molecule type: Small molecule
- Molecular weight: 265.13
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 130.36
- LogP: -4.54
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: ELISA Assay: HEK293 cells are seeded in 96-well poly-lysine coated plates at 20,000 cells per well in DMEM (10% FBS, 1% NEAA, 0.1% glutamine). Following overnight incubation, the cells are washed with 100 uL of Opti-MEM (Gibco, Carlsbad, Calif.) to remove serum. Compound in DMSO is serially diluted (beginning with 100 μM) in Opti-MEM and added to the cells. The conditioned media is analyzed for VEGF with a Quantikine human VEGF immunoassay kit (R&D Systems, Minneapolis, Minn.).
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Vascular endothelial growth factor A, long form
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc(-c2cnc(C(=O)NCC(=O)O)c(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3646223
- Molecule type: Small molecule
- Molecular weight: 314.34
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 99.52
- LogP: 2.39
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 15000; units nM; pChEMBL 4.82; comment 227624

## Query Molecule B
- Canonical SMILES: COC(=O)CNC(=O)c1ncc(-c2ccc(C)cc2)cc1O
- Properties:
- ChEMBL ID: CHEMBL3646217
- Molecule type: Small molecule
- Molecular weight: 300.31
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.52
- LogP: 1.67
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal GST-tagged c-Kit (544 to end residues) expressed in baculovirus infected Sf21 insect cells using FAM-labelled P22 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: Mast/stem cell growth factor receptor Kit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCN(C)CC3)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL4642128
- Molecule type: Unknown
- Molecular weight: 558.69
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 91.21
- LogP: 5.69
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2880; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCNCC3)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL4638783
- Molecule type: Unknown
- Molecular weight: 544.66
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 100
- LogP: 5.35
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in cytoplasm of human MCF7 cells at 100 to 500 nM after 45 mins by spinning disk confocal microscopy
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc2c(c1)C(=O)N(CCCCCCOc1cccc3c1CCCC3CCCN1CCN(C3CCCCC3)CC1)C2=O
- Properties:
- ChEMBL ID: CHEMBL3259962
- Molecule type: Small molecule
- Molecular weight: 628.9
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 56.33
- LogP: 7.14
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.16

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1ccc(NCCCCCCOc2cccc3c2CCCC3CCCN2CCN(C3CCCCC3)CC2)c2nonc12
- Properties:
- ChEMBL ID: CHEMBL1822597
- Molecule type: Small molecule
- Molecular weight: 618.82
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 109.8
- LogP: 7.33
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PP1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@H]1c2ccc(O)c3[nH]cc(c23)-c2[nH]c(=O)c(-c3c[nH]c4cc(Br)ccc34)nc2[C@@]12CNC(N)=N2
- Properties:
- ChEMBL ID: CHEMBL472439
- Preferred name: DRAGMACIDIN E
- Molecule type: Small molecule
- Molecular weight: 530.39
- Heavy atoms: 35
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 147.97
- LogP: 3.76
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.2

## 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: CC(C1=CNC(N)N1)c1ccc(O)c2[nH]cc(-c3cnc(-c4c[nH]c5cc(Br)ccc45)c(=O)[nH]3)c12
- Properties:
- ChEMBL ID: CHEMBL513753
- Preferred name: DRAGMACIDIN D
- Molecule type: Small molecule
- Molecular weight: 532.4
- Heavy atoms: 35
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 6
- TPSA: 147.64
- LogP: 3.91
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human LoVo cells after 48 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: LoVo
- Target name: LoVo
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11500; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: CC1=C2CC(C)(C)/C=C/C(=O)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O
- Properties:
- ChEMBL ID: CHEMBL2402276
- Preferred name: JATROPHONE
- Molecule type: Small molecule
- Molecular weight: 312.41
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 4.07
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 4.73