jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human MDA-MB-231 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: 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.Cl
- Properties:
- ChEMBL ID: CHEMBL359744
- Preferred name: DOXORUBICIN HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 579.99
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0.42
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2190; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: COc1cc2nc3occc3c(OC)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL278779
- Preferred name: KOKUSAGININE
- Molecule type: Small molecule
- Molecular weight: 259.26
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.72
- LogP: 3.01
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of [3H]-vasopressin from mouse vasopressin 1a receptor expressed in HEK293 cell membranes after 1 hr by scintillation proximity assay
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: Vasopressin V1a receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1OC2(CCN(C(=O)c3c[nH]c4cc(Cl)ccc34)CC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3416873
- Molecule type: Small molecule
- Molecular weight: 380.83
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.4
- LogP: 4.12
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.65

## 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 Ki; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(c1c[nH]c2cc(Cl)ccc12)N1CCC2(CC1)COc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL3416874
- Molecule type: Small molecule
- Molecular weight: 366.85
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 45.33
- LogP: 4.39
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Yellow fever virus
- Assay organism: Yellow fever virus
- Target name: Yellow fever virus
- Target type: ORGANISM
- Target organism: Yellow fever virus

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(CC7CCCCC7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4876381
- Molecule type: Unknown
- Molecular weight: 575.88
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.01
- LogP: 8.61
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.37

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

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

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7cc(OC)c(OC)c(OC)c7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4861192
- Molecule type: Unknown
- Molecular weight: 659.91
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.7
- LogP: 8.11
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of decatenation activity of DNA topoisomerase 4 in hospital methicillin-resistant Staphylococcus aureus 79/05 using kDNA as substrate at 32 ug/ml after 1 hr using ethidium bromide staining by agarose gel electrophoresis
- Assay organism: Staphylococcus aureus
- Target name: Topoisomerase IV
- Target type: PROTEIN COMPLEX
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1cccc(NC(=S)Nc2cccc(Br)c2)c1
- Properties:
- ChEMBL ID: CHEMBL3617121
- Molecule type: Small molecule
- Molecular weight: 375.21
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 24.06
- LogP: 5.28
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.7

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Fc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL3617113
- Molecule type: Small molecule
- Molecular weight: 348.75
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 24.06
- LogP: 5.31
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum 3D7 infected in O-positive human erythrocytes after 72 hrs
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: N[C@@H](C1CCCCC1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL1673067
- Molecule type: Small molecule
- Molecular weight: 193.18
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 83.55
- LogP: 1.03
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 54000; units nM; pChEMBL 4.27

## Query Molecule B
- Canonical SMILES: NC(CCCC1CCCCC1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL1673060
- Molecule type: Small molecule
- Molecular weight: 235.26
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 83.55
- LogP: 2.2
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of thapsigargin-induced IRE1alpha (unknown origin) expressed in HEK293 cells assessed as reduction in IRE1alpha-dependent splicing of XBP1u-luciferase mRNA by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Serine/threonine-protein kinase/endoribonuclease IRE1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC(CNc2cc(Cl)nn3c(-c4cc5nc(Nc6ccccc6)[nH]c5cc4F)cnc23)CC1
- Properties:
- ChEMBL ID: CHEMBL4588737
- Molecule type: Unknown
- Molecular weight: 505
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 86.17
- LogP: 5.56
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 680; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: O=C(CN1CCOCC1)N[C@H]1CC[C@H](Nc2cc(Cl)nn3c(-c4ccc5[nH]ncc5c4)cnc23)CC1
- Properties:
- ChEMBL ID: CHEMBL4565193
- Molecule type: Unknown
- Molecular weight: 509.01
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 112.47
- LogP: 3.1
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Metabotropic glutamate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(-c3ccccc3F)cc2N1
- Properties:
- ChEMBL ID: CHEMBL260636
- Molecule type: Small molecule
- Molecular weight: 396.43
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.28
- LogP: 5.14
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.52

## 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: Cn1c(=O)c2ccc(-c3cccnc3)cc2n2nc(-c3ccc(F)cc3)cc12
- Properties:
- ChEMBL ID: CHEMBL3288662
- Molecule type: Small molecule
- Molecular weight: 370.39
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 52.19
- LogP: 4.05
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT116 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cn2cc(CCC(=O)Nc3ccc(CCCCc4nnc(NC(=O)Cc5ccccn5)s4)nn3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4554275
- Molecule type: Unknown
- Molecular weight: 612.72
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 162.59
- LogP: 3.69
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: COc1ccc(Cn2cc(CCC(=O)Nc3ccc(CCCCc4nnc(NC(=O)Cc5ccccn5)s4)nn3)nn2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4447580
- Molecule type: Unknown
- Molecular weight: 642.75
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 171.82
- LogP: 3.7
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at human recombinant GluA3 receptor flip isoform expressed in HEK293 cells assessed as effect on glutamate-induced calcium flux by Fluo-4/AM staining-based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Glutamate receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O
- Properties:
- ChEMBL ID: CHEMBL61593
- Preferred name: CYCLOTHIAZIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 389.89
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 118.36
- LogP: 1.23
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 13700; units nM; pChEMBL 4.86

## Query Molecule B
- Canonical SMILES: CC(CNS(=O)(=O)C(C)C)C1CCC(c2ccc(C#N)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1097939
- Molecule type: Small molecule
- Molecular weight: 348.51
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 69.96
- LogP: 3.8
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HeLa cells assessed as ROS production at 10 to 100 nM after 24 to 48 hrs by HE staining-based flow cytometry relative to control
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1sc2nc(C)ccc2c1Nc1cc(OC)c(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL2332030
- Molecule type: Small molecule
- Molecular weight: 388.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 78.91
- LogP: 4.16
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: COC(=O)c1sc2cc(OC)ccc2c1Nc1cc(OC)c(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL2332025
- Molecule type: Small molecule
- Molecular weight: 403.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 75.25
- LogP: 4.47
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Dermatophagoides pteronyssinus
- Target type: ORGANISM
- Target organism: Dermatophagoides pteronyssinus

## Reference Molecule A
- Canonical SMILES: C=CCc1ccc(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL108861
- Preferred name: METHYLEUGENOL
- Molecule type: Small molecule
- Molecular weight: 178.23
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 18.46
- LogP: 2.43
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.66

## 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: CCN(CC)C(=O)c1cccc(C)c1
- Properties:
- ChEMBL ID: CHEMBL1453317
- Preferred name: DIETHYLTOLUAMIDE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 191.27
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 2.48
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human K562 cells assessed as intracellular ATP level after 3 days by CellTiterGlo assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
- Properties:
- ChEMBL ID: CHEMBL1331211
- Molecule type: Small molecule
- Molecular weight: 468.35
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.7
- LogP: 4.29
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.37

## 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 IC50; relation =; value 15110; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: O=C(O)CSc1cc(NS(=O)(=O)c2cccc(-c3ccccc3)c2)c2ccccc2c1O
- Properties:
- ChEMBL ID: CHEMBL3265295
- Molecule type: Small molecule
- Molecular weight: 465.55
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.7
- LogP: 5.19
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCV NS5B RNA dependent RNA polymerase
- Assay organism: Hepatitis C virus
- Target name: RNA-directed RNA polymerase
- Target type: SINGLE PROTEIN
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CC(C)N(c1cc(-c2ccccc2)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1
- Properties:
- ChEMBL ID: CHEMBL561360
- Molecule type: Small molecule
- Molecular weight: 385.53
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 5.68
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(=O)O)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL167790
- Molecule type: Small molecule
- Molecular weight: 387.48
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.47
- LogP: 4.53
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for CDKL2 kinase domain
- Target name: Cyclin-dependent kinase-like 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL1721885
- Preferred name: SU-014813
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 442.49
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 106.69
- LogP: 1.69
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3900; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL475251
- Preferred name: R-406
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 470.46
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 128.75
- LogP: 3.63
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in tumor of human MDA-MB-231 cells xenografted athymic nude BALB/c mouse at 3 to 3.7 MBq, iv up to 60 mins by PET scanning analysis
- Assay organism: Mus musculus
- Assay tissue: Neoplasm
- Assay cell type: MDA-MB-231
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O[C@@H]1[C@@H](O)[C@H](O)[C@H]([18F])[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2088619
- Molecule type: Small molecule
- Molecular weight: 181.15
- Heavy atoms: 12
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 101.15
- LogP: -2.86
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.28

## 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[C@@H]1[C@@H](O)[C@H](O)[C@@H]([18F])[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2088620
- Molecule type: Small molecule
- Molecular weight: 181.15
- Heavy atoms: 12
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 101.15
- LogP: -2.86
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1