jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility of the compound at >512 ug/ml
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCCCOC(=O)c1cc(C)c(O)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL4171348
- Molecule type: Small molecule
- Molecular weight: 222.28
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 2.97
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.63

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

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text Insoluble

## Query Molecule B
- Canonical SMILES: CCCCOC(=O)c1cc(OC)c(O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4160086
- Molecule type: Small molecule
- Molecular weight: 254.28
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 2.37
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Negative ionotropic activity in electrically-paced Cavia porcellus (guinea pig) right atrium measured after 60 min by isometric transducer analysis in presence of bupranolol
- Assay organism: Cavia porcellus
- Assay tissue: Cardiac atrium
- Target name: Right atrium
- Target type: TISSUE
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1CN1CCC(C2CCN(CCCCCCCCN3CCC(C4CCN(Cc5ccccc5OC)CC4)CC3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL127273
- Preferred name: PIPERTRAMINE
- Molecule type: Small molecule
- Molecular weight: 687.07
- Heavy atoms: 50
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 31.42
- LogP: 8.59
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.73
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccccc1CN1CCC(C2CCN(C(=O)CCCCCCC(=O)N3CCC(C4CCN(Cc5ccccc5OC)CC4)CC3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL130835
- Preferred name: PIPERTRAMINE AMIDE
- Molecule type: Small molecule
- Molecular weight: 715.04
- Heavy atoms: 52
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.56
- LogP: 7.65
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding ability against Luteinizing hormone-releasing hormone release in rat pituitary cells
- Assay cell type: Pituitary gland cell
- Target name: Lutropin-choriogonadotropic hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C
- Properties:
- ChEMBL ID: CHEMBL273440
- Molecule type: Small molecule
- Molecular weight: 942.97
- Heavy atoms: 64
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 14
- TPSA: 179.91
- LogP: 7.3
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1.78; units nM; pChEMBL 8.75

## Query Molecule B
- Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(F)c(Cl)c3)C(=O)O[C@]12C
- Properties:
- ChEMBL ID: CHEMBL12282
- Molecule type: Small molecule
- Molecular weight: 938.53
- Heavy atoms: 65
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 14
- TPSA: 179.91
- LogP: 6.78
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 9.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant Nav1.5 channel expressed in HEK293 cells by whole cell voltage clamp technique
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium channel protein type 5 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1OCC(C)N
- Properties:
- ChEMBL ID: CHEMBL558
- Preferred name: MEXILETINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 179.26
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.25
- LogP: 2.03
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc(-c2ccc(C(=O)N3CCN(C4CCCCC4)CC3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL486495
- Molecule type: Small molecule
- Molecular weight: 394.56
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.69
- LogP: 5.33
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Tubulin
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C2\CCCn3c2nc2ccc(C)cc2c3=O)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL380962
- Molecule type: Small molecule
- Molecular weight: 378.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.58
- LogP: 3.76
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.75

## 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: COc1ccc2c(c1)c(Cc1ccc(OCCN3CCCCC3)cc1)c(-c1cc(OC)c(OC)c(OC)c1)n2Cc1ccc(OCCN2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4869160
- Molecule type: Unknown
- Molecular weight: 747.98
- Heavy atoms: 55
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 66.79
- LogP: 8.71
- Rotatable bonds: 17
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: TR-FRET ASK1 kinase assay: The assay measures the phosphorylation level of a biotinylated peptide substrate by the ASK1 kinase using HTRF detection (6.1). This is a competitive, time-resolved fluorescence resonance energy transfer (TR-FRET) immunoassay, based on HTRF® KinEASE-STK manual from Cisbio (6.1). Test compound, 1 μM STK3 peptide substrate, 4 nM of ASK1 kinase are incubated with 10 mM MOP buffer, pH. 7 containing 10 mM Mg-acetate, 0.03% NP-40, 1 mM DTT, 0.05% BSA and 1.5% glycerol for 30 minutes then 100 μM ATP is added to start the kinase reaction and incubated for 3 hr. Peptide antibody labeled with 1×Eu3+ Cryptate buffer containing 10 mM EDTA and 125 nM Streptavidin XL665 are added to stop the reaction and phosphorylated peptide substrate is detected using Envision 2103 Multilabeled reader from PerkinElmer. The fluorescence is measured at 615 nm (Cryptate) and 665 nm (XL665) and a ratio of 665 nm/615 nm is calculated for each well. The resulting TR-FRET level (a ratio of 665 nm/615 nm) is proportional to the phosphorylation level. Under these assay conditions, the degree of phosphorylation of peptide substrate was linear with time and concentration for the enzyme. The assay system yielded consistent results with regard to Km and specific activities for the enzyme. For inhibition experiments (IC50 values), activities were performed with constant concentrations of ATP, peptide and several fixed concentrations of inhibitors. Staurosporine, the nonselective kinase inhibitor, was used as the positive control. All enzyme activity data are reported as an average of quadruplicate determination.
- Target name: Mitogen-activated protein kinase kinase kinase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@@H]1CC2OC([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL3683258
- Molecule type: Small molecule
- Molecular weight: 452.51
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.18
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.3; units nM; pChEMBL 8.2; comment 789347

## Query Molecule B
- Canonical SMILES: C[C@H](n1cnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCC(O)C3)cn2)cs1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3683269
- Molecule type: Small molecule
- Molecular weight: 559.58
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 126.88
- LogP: 3.81
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 8.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human PC3 cells at 25 uM after 48 hrs by WST8 assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
- Properties:
- ChEMBL ID: CHEMBL1094691
- Preferred name: AESCULIOSIDE IIA
- Molecule type: Small molecule
- Molecular weight: 1059.21
- Heavy atoms: 74
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 21
- TPSA: 361.74
- LogP: -1.25
- Rotatable bonds: 12
- Ring count: 8
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.05

## 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: C/C=C(/C)C(=O)O[C@H]1[C@H](O)C(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@]21CO
- Properties:
- ChEMBL ID: CHEMBL1095018
- Preferred name: ERYNGIOSIDE F
- Molecule type: Small molecule
- Molecular weight: 1043.21
- Heavy atoms: 73
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 20
- TPSA: 341.51
- LogP: -0.23
- Rotatable bonds: 11
- Ring count: 8
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of procaspase 2 in presence of BSA
- Target name: Caspase-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCNC(=O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL409053
- Molecule type: Small molecule
- Molecular weight: 356.51
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 3.21
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.82

## 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@@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
- Properties:
- ChEMBL ID: CHEMBL260856
- Molecule type: Small molecule
- Molecular weight: 614.89
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 146.99
- LogP: 2.88
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileukemic activity against human CLL cell assessed as cell growth inhibition incubated for 72 hrs during remission period by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: CLL cell
- Target name: Unchecked
- Target type: UNCHECKED

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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7330; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: O=C1C2=C(C(=O)c3c(O)cccc31)C(c1ccco1)c1sc(=O)[nH]c1S2
- Properties:
- ChEMBL ID: CHEMBL5407624
- Molecular weight: 383.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 100.37
- LogP: 3.31
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Xenopus laevis tadpole assessed as mortality at 10 uM
- Assay organism: Xenopus laevis
- Assay tissue: Tadpole
- Target name: Xenopus laevis
- Target type: ORGANISM
- Target organism: Xenopus laevis

## Reference Molecule A
- Canonical SMILES: C[C@@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](OCc2ccccc2)C[C@@]2(C)C(=O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3138533
- Molecule type: Small molecule
- Molecular weight: 396.57
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 5.15
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- 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: C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](OCc2ccccc2)C[C@]2(C)C(=O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL2021955
- Molecule type: Small molecule
- Molecular weight: 396.57
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 5.15
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against MDCK cells after 48 hrs by neutral red dye assay
- Assay organism: Canis lupus familiaris
- Assay cell type: MDCK
- Target name: MDCK
- Target type: CELL-LINE
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL463095
- Molecule type: Small molecule
- Molecular weight: 298.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 3.62
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7720; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL509947
- Molecule type: Small molecule
- Molecular weight: 314.34
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 3.32
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK1/Cyclin B
- Target name: Cyclin-dependent kinase 1/cyclin B1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccnc1)Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL523923
- Molecule type: Small molecule
- Molecular weight: 418.46
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 123.85
- LogP: 2.82
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 290; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL522563
- Molecule type: Small molecule
- Molecular weight: 420.45
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 98.93
- LogP: 3.18
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against NNRTI-resistant Human immunodeficiency virus 1
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](n3cc(-c4ccc5ccccc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL3085963
- Molecule type: Small molecule
- Molecular weight: 419.44
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.03
- LogP: 1.78
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human CEM-DNR cells assessed as inhibition of cell growth incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: CEM-DNR
- Target name: CEM-DNR
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1cccc(-n2nc(-c3cc(O)c(O)c(O)c3)c3nc(-c4ccc(Cl)cc4)nnc32)c1
- Properties:
- ChEMBL ID: CHEMBL5285002
- Molecular weight: 447.84
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 137.41
- LogP: 4.02
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: Oc1cc(-c2nn(-c3cc(O)c(O)c(O)c3)c3nnc(-c4ccc(Cl)cc4)nc23)cc(O)c1O
- Properties:
- ChEMBL ID: CHEMBL5288193
- Molecular weight: 479.84
- Heavy atoms: 34
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 177.87
- LogP: 3.43
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.11