jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Influenza A virus (A/Puerto Rico/8/1934(H1N1)) infected in MDCK cells assessed as reduction in M1 mRNA level at 1 ug/ml measured after 24 hrs post infection by qRT-PCR analysis
- Assay organism: Influenza A virus
- Assay cell type: MDCK
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL5202013
- Molecular weight: 3631.52
- Heavy atoms: 264
- Hydrogen bond donors: 40
- Hydrogen bond acceptors: 40
- TPSA: 1118.92
- LogP: 12.39
- Rotatable bonds: 119
- Ring count: 20
- Aromatic rings: 16
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.01

## 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: NCCCC[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc2ccccc2c1)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc2ccccc2c1)C(=O)NCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL5183382
- Molecular weight: 3415.33
- Heavy atoms: 248
- Hydrogen bond donors: 40
- Hydrogen bond acceptors: 36
- TPSA: 1082
- LogP: 8.29
- Rotatable bonds: 119
- Ring count: 16
- Aromatic rings: 16
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR). (Class of assay: confirmatory)
- Target name: Oxysterols receptor LXR-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ncccc1O)c1cc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL1314882
- Molecule type: Small molecule
- Molecular weight: 254.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.36
- LogP: 2.79
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.74

## 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 EC50; relation >; value 67602; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: CCOC(=O)N1CCC(NC(=O)c2cc3ccccn3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL1337064
- Molecule type: Small molecule
- Molecular weight: 316.36
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.94
- LogP: 1.68
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in C57BL/6 mouse model of LPS-induced acute lung injury assessed as reduction in total cell count in BALF at 10 mg/kg, ip administered daily for one week prior to LPS challenge and measured after 6 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)N2CCC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)ccc1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4539831
- Molecule type: Unknown
- Molecular weight: 495.53
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 100.6
- LogP: 3.89
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.31

## 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: COc1cc(/C=C/C(=O)N2CCC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4451565
- Molecule type: Unknown
- Molecular weight: 453.49
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 94.53
- LogP: 3.67
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at 5-HT2B receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293E
- Target name: 5-hydroxytryptamine receptor 2B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)c2c(cccc2C(F)(F)F)[C@H]2CNC[C@@H]21.Cl
- Properties:
- ChEMBL ID: CHEMBL2337492
- Molecule type: Small molecule
- Molecular weight: 306.71
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 2.27
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: Cc1cccc2c1C(=O)N[C@H]1CNC[C@H]21.Cl
- Properties:
- ChEMBL ID: CHEMBL2337494
- Molecule type: Small molecule
- Molecular weight: 238.72
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 41.13
- LogP: 1.22
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 7.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans ATCC 10231 assessed as reduction in microbial growth up to 100 ug/ml after incubated for 48 hrs by bromocresol green dye based assay
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)c2c3c1C(=O)[C@@H]1C4=C(C(=O)c5cn([C@H](C(=O)O)C(C)C)c(=O)c6c(O)cc(C)c4c56)[C@@]3(COC2=O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4641919
- Molecule type: Unknown
- Molecular weight: 571.54
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 180.43
- LogP: 2.56
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.34

## 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: CO[C@@]12c3c(C)cc(O)c4c(=O)n([C@H](C(=O)O)C(C)C)cc(c34)C(=O)[C@@H]1[C@]13COC(=O)c4c(O)cc(C)c(c41)C(=O)[C@H]2[C@@H]3OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4646823
- Molecule type: Unknown
- Molecular weight: 645.62
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 195.73
- LogP: 2.83
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.34

## 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: Antiproliferative activity against human C6 cells measured after 72 hrs by MTT assay
- Assay organism: Rattus norvegicus
- Assay cell type: C6
- Target name: C6
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8170; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: c1c(CN2CCOCC2)c(-c2cc3ccc4c(c3cn2)OCO4)cc2c1OCO2
- Properties:
- ChEMBL ID: CHEMBL5193812
- Molecular weight: 392.41
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 62.28
- LogP: 3.19
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human MCF7 cells at 10'-5 M incubated for 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)C[C@H]1[C@@]2(C)C[C@@]34O[C@@]5(C)O[C@]6([C@@H]7CC(=O)O[C@@H](c8ccoc8)[C@]7(C)CC[C@]6(O5)[C@@]13C)[C@@H](OC(C)=O)[C@@]4(OC(C)=O)[C@H]2OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4071339
- Molecule type: Small molecule
- Molecular weight: 686.71
- Heavy atoms: 49
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 14
- TPSA: 172.33
- LogP: 3.44
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)C(=O)O[C@@H]1[C@H]2C(=O)[C@](C)([C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C[C@]45O[C@]35[C@@H]2OC(=O)C(C)C)[C@@H](CC(=O)OC)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL4079374
- Molecule type: Small molecule
- Molecular weight: 656.77
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 147.94
- LogP: 5.14
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human Jurkat cells assessed as DNA breakdown in sub-G1 phase at 20 uM after 24 to 72 hrs using propidium iodide staining by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(CC[C@H](OS(=O)(=O)O)[C@@]1(C)CC[C@H](C(C)(C)O)O1)[C@H]1CC[C@H]2O[C@@H]([C@]3(C)CC[C@@H](Br)C(C)(C)O3)CC[C@]2(C)O1
- Properties:
- ChEMBL ID: CHEMBL1806666
- Molecule type: Small molecule
- Molecular weight: 667.7
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 120.75
- LogP: 5.82
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.18

## 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: C=C(CC[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1)[C@H]1CC[C@H]2O[C@@H]([C@]3(C)CC[C@@H](Br)C(C)(C)O3)CC[C@]2(C)O1
- Properties:
- ChEMBL ID: CHEMBL23600
- Preferred name: DEHYDROTHYRSIFEROL
- Molecule type: Small molecule
- Molecular weight: 587.64
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 77.38
- LogP: 5.99
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of intracellular ROS accumulation in methicillin-resistant Staphylococcus aureus ATCC 33591 by DCFH-DA dye based fluorescence assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus epidermidis
- Target type: ORGANISM
- Target organism: Staphylococcus epidermidis

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H](CN(CC(N)=O)S(=O)(=O)c1ccc(C(F)(F)F)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5572817
- Molecular weight: 1252.6
- Heavy atoms: 87
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 14
- TPSA: 388.25
- LogP: 2.72
- Rotatable bonds: 42
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.04

## 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(C)C[C@H](N)CN(CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)S(=O)(=O)c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL5574512
- Molecular weight: 1218.58
- Heavy atoms: 84
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 14
- TPSA: 388.25
- LogP: 2.52
- Rotatable bonds: 42
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human liver CES1 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interval for 5 mins
- Assay organism: Homo sapiens
- Target name: Liver carboxylesterase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(N(C)C2=CC(=O)C(=O)c3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4062476
- Molecule type: Small molecule
- Molecular weight: 293.32
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.61
- LogP: 2.94
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 81.6; units nM; pChEMBL 7.09

## Query Molecule B
- Canonical SMILES: CN(C1=CC(=O)C(=O)c2ccccc21)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL58292
- Molecule type: Small molecule
- Molecular weight: 263.3
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 37.38
- LogP: 2.93
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cyclic GMP sensitive phosphodiesterase PDE 2 of human lung
- Assay organism: Homo sapiens
- Target name: cGMP-dependent 3',5'-cyclic phosphodiesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL19224
- Preferred name: PAPAVERINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 339.39
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 49.81
- LogP: 3.86
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17000; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: CCCCc1cc2c(=O)cc(C(=O)O)[nH]c2c2c(=O)cc(C(=O)O)[nH]c12
- Properties:
- ChEMBL ID: CHEMBL150764
- Preferred name: BUFROLIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 356.33
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 140.32
- LogP: 2.11
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Target name: Mitogen-activated protein kinase 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
- Properties:
- ChEMBL ID: CHEMBL1230165
- Preferred name: SILMITASERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 349.78
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.11
- LogP: 4.88
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- 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 Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL482968
- Preferred name: ENMD-2076
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 375.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 72.97
- LogP: 3.17
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: Lupinus albus
- Target type: ORGANISM
- Target organism: Lupinus albus

## Reference Molecule A
- Canonical SMILES: CCC[C@H]1OC(=O)[C@@H](O)CC/C=C/[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2229359
- Molecule type: Small molecule
- Molecular weight: 244.29
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 0.13
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.47

## 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: CCC[C@H]1OC(=O)[C@@H](O)CC/C=C/[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2229360
- Preferred name: Pinolide
- Molecule type: Small molecule
- Molecular weight: 244.29
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 0.13
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Cdc42 protein
- Target type: SINGLE PROTEIN
- Target organism: Xenopus laevis

## Reference Molecule A
- Canonical SMILES: CO/N=C1\C[C@H]2Oc3c(Br)c(OCC4CC4)cc4c3[C@@]2(C[C@@H](CO)NC4)[C@H](SCc2ccc(OC)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL1222039
- Preferred name: SECRAMINE B
- Molecule type: Small molecule
- Molecular weight: 603.58
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 81.54
- LogP: 5.2
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.38

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

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

## Query Molecule B
- Canonical SMILES: COc1ccc(CS[C@@H]2C/C(=N/OCc3ccccc3)C[C@H]3Oc4c(Br)c(OCC5CC5)cc5c4[C@]32C[C@@H](CO)N(C(C)=O)C5)cc1
- Properties:
- ChEMBL ID: CHEMBL1222040
- Preferred name: SECRAMINE C
- Molecule type: Small molecule
- Molecular weight: 721.71
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 89.82
- LogP: 7.03
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0