jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity against formation of ROS was determined in t-BuOOH treated LNCaP cells after 24 hr of incubation with compounds (1-100 uM); Not active at 100 uM
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(N3CCN(C(=O)CC4CCSS4)CC3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL178673
- Molecule type: Small molecule
- Molecular weight: 435.58
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 93.81
- LogP: 2.42
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.71

## 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2
- Preferred name: PRAZOSIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 383.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 106.95
- LogP: 1.78
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Clostridium botulinum strain Hall A hyper botulinum neurotoxin type A1 in rat spinal cord cells assessed as intact SNAP25 protein level at 1 mM after 24 hrs by Western blot using monoclonal anti-SNAP25 antibody
- Assay organism: Clostridium botulinum
- Target name: Botulinum neurotoxin type A
- Target type: SINGLE PROTEIN
- Target organism: Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1C[C@H](O)[C@]23CC[C@H](O)C[C@H]2[C@H]1[C@H](O)OC3
- Properties:
- ChEMBL ID: CHEMBL597878
- Molecule type: Small molecule
- Molecular weight: 286.32
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.22
- LogP: -0.21
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.58

## 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: CC(=O)O[C@@H]1C[C@H](O)[C@]23CC[C@@H](O)C[C@H]2[C@H]1[C@H](O)OC3
- Properties:
- ChEMBL ID: CHEMBL608727
- Molecule type: Small molecule
- Molecular weight: 286.32
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.22
- LogP: -0.21
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.58

## 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 RSK1
- Target name: Ribosomal protein S6 kinase alpha-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21
- Properties:
- ChEMBL ID: CHEMBL220241
- Preferred name: GSK-269962A
- Molecule type: Small molecule
- Molecular weight: 570.61
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 155.68
- LogP: 3.84
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 132; units nM; pChEMBL 6.88

## Query Molecule B
- Canonical SMILES: CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@H](N)C3)c21
- Properties:
- ChEMBL ID: CHEMBL1956071
- Molecule type: Small molecule
- Molecular weight: 342.36
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 141.98
- LogP: 0.26
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli ribosome
- Assay organism: Escherichia coli
- Target name: Bacterial 70S ribosome
- Target type: PROTEIN NUCLEIC-ACID COMPLEX
- Target organism: Bacteria

## Reference Molecule A
- Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL553222
- Molecule type: Small molecule
- Molecular weight: 762.98
- Heavy atoms: 53
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 194.94
- LogP: 1.74
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL557931
- Molecule type: Small molecule
- Molecular weight: 762.98
- Heavy atoms: 53
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 194.94
- LogP: 1.74
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MIAPaCa2 cells after 72 hrs by resazurin assay
- Assay organism: Homo sapiens
- Assay cell type: MIA PaCa-2
- Target name: MIA PaCa-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CC[C@H]1C[C@]2(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccccc3)=C2O)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL1629877
- Preferred name: 6-EPI-CLUSIANONE
- Molecule type: Small molecule
- Molecular weight: 502.7
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.44
- LogP: 7.92
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.17

## 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 5200; units nM; pChEMBL 5.28
- type IC50; relation =; value 3800; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: CC(C)=CCC1=C(O)[C@@]2(CC=C(C)C)C[C@H](CC=C(C)C)C(C)(C)[C@@](C(=O)c3ccccc3)(C1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL583445
- Preferred name: NEMOROSONE
- Molecule type: Small molecule
- Molecular weight: 502.7
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.44
- LogP: 7.92
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Assays: Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate.5 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 1 μg/mL or 3 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.5, 500 mM NaCl, 5 mM KCl, 10 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 10 μL. the reaction is started by the addition of 10 μL of 150 μM LPC (palmitoyl 16:0) diluted in the same buffer as described above and the mixture is incubated at 37° C. for 30 min. The reaction is terminated and choline quantified by the addition of a 25 μL of a mixture containing 0.6 U/mL of choline oxidase, 0.6 U/mL of peroxydase, 1.8 mM TOOS, 1.2 mM amino-antipyrine, 20 mM EGTA (stop-developer solution) diluted in the buffer described above. Luminescence is read on the Envision after an incubation of 30 min at room temperature (Excitation 555 nm, excitation light=70%).
- Assay organism: Homo sapiens
- Target name: Autotaxin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1nc2ccc(C3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2C#N)cs1
- Properties:
- ChEMBL ID: CHEMBL6009376
- Molecular weight: 573.7
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 101
- LogP: 4.18
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.35

## 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 IC50; relation =; value 50; units nM; pChEMBL 7.3; comment 859441

## Query Molecule B
- Canonical SMILES: CCc1nc2ccc(C3CCN(CC(=O)N4CCCC4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
- Properties:
- ChEMBL ID: CHEMBL4100092
- Molecule type: Small molecule
- Molecular weight: 546.72
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 56.98
- LogP: 5.73
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of acetylated biotin-labelled RHGSGSK binding to N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) expressed in Escherichia coli after 1 hr by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nnc(C[C@@H]2N=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc32)o1
- Properties:
- ChEMBL ID: CHEMBL4540207
- Molecule type: Unknown
- Molecular weight: 404.86
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 81.99
- LogP: 4.06
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CC3(COC3)C1)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL4443103
- Molecule type: Unknown
- Molecular weight: 482.01
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 72.61
- LogP: 4.05
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition concentration towards low-affinity Ionotropic glutamate receptor kainate of rat cortical membranes by using [3H]-KA as radioligand
- Target name: Glutamate receptor ionotropic, kainate
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=Cc1ccn(-c2cc3c(cc2C(F)(F)F)nc(O)c2nc(C(=O)O)nn23)c1
- Properties:
- ChEMBL ID: CHEMBL91115
- Molecule type: Small molecule
- Molecular weight: 391.27
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 122.61
- LogP: 2.3
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.51

## 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: O=C(O)c1ccn(-c2cc3c(cc2C(F)(F)F)nc(O)c2nc(C(=O)O)nn23)c1
- Properties:
- ChEMBL ID: CHEMBL91677
- Molecule type: Small molecule
- Molecular weight: 407.26
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 142.84
- LogP: 2.19
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human JeKo1 cells after 72 hrs by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: JeKo-1
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1OC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)C(C)C)CO1
- Properties:
- ChEMBL ID: CHEMBL566107
- Molecule type: Small molecule
- Molecular weight: 491.63
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 95.62
- LogP: 3.61
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1CC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL567191
- Molecule type: Small molecule
- Molecular weight: 513.6
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.16
- LogP: 5.33
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HepG2 cells at 1 to 100 uM incubated for 20 hrs under serum free condition by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1Cc2ccccc2[C@]2(CC[C@H](N(C)Cc3ccccc3)CC2)O1
- Properties:
- ChEMBL ID: CHEMBL1780000
- Molecule type: Small molecule
- Molecular weight: 351.49
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 4.5
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.81

## 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: COC1Cc2ccccc2[C@]2(CC[C@@H](N(C)Cc3ccccc3)CC2)O1
- Properties:
- ChEMBL ID: CHEMBL1779999
- Molecule type: Small molecule
- Molecular weight: 351.49
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 4.5
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-migratory activity in human A549 cells assessed as disruption of actin fibre assembly after 12 hrs by rhodamine phalloidin/Hoechst 33242 staining based confocal microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)/C=C\Nc2ccc(O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3805926
- Molecule type: Small molecule
- Molecular weight: 411.46
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.38
- LogP: 5.06
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.25

## 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=C(/C=C\Nc1ccc(O)cc1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL3805533
- Molecule type: Small molecule
- Molecular weight: 399.43
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.15
- LogP: 5.19
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in po dosed Wistar rat
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(-n2c(-c3ccccc3)cc3c2CCC3)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3274926
- Molecule type: Small molecule
- Molecular weight: 319.36
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 62.46
- LogP: 4.04
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.77

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

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc(-n2c(-c3ccccc3)cc3c2CCCCC3)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3274927
- Molecule type: Small molecule
- Molecular weight: 347.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 62.46
- LogP: 4.82
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kalpha (unknown origin)
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(C(=O)Nc3ccc(-c4cn5ccnc5c(N5CCOCC5)n4)cc3)ncn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4469359
- Molecule type: Unknown
- Molecular weight: 507.55
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 106.77
- LogP: 3.95
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1250; units nM; pChEMBL 5.9

## Query Molecule B
- Canonical SMILES: Cc1nc(C(=O)Nc2cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4)c3)cc3[nH]ncc23)cs1
- Properties:
- ChEMBL ID: CHEMBL4576860
- Molecule type: Unknown
- Molecular weight: 525.02
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 129.73
- LogP: 5.1
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzyme-Linked Immunosorbent Assay: Enzyme-Linked Immunosorbent Assay.
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(NCCc2c(F)cccc2Cl)n1
- Properties:
- ChEMBL ID: CHEMBL5887366
- Molecular weight: 505.43
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 65.55
- LogP: 5.08
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1721; units nM; pChEMBL 5.76; comment 811135

## Query Molecule B
- Canonical SMILES: COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(NC[C@H]2CCCO2)n1
- Properties:
- ChEMBL ID: CHEMBL5832183
- Molecular weight: 432.96
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 74.78
- LogP: 3.22
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.97