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: Antiviral activity against Influenza A virus A/Yamaguchi/20/06(H1N1) infected in dog AX4 cells preincubated for 1 hr followed by infection measured after 19 to 20 hrs by galactosidase-based fluorescence assay and peroxidase-based chromogenic assay
- Assay organism: Influenza A virus
- Assay cell type: AX4
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)C2CC2)OC(C(=O)O)=C[C@@H]1NC(=N)N.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3818654
- Molecule type: Small molecule
- Molecular weight: 513.43
- Heavy atoms: 35
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 244.39
- LogP: -2.41
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27.65; units nM; pChEMBL 7.56

## Query Molecule B
- Canonical SMILES: CCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3819510
- Molecule type: Small molecule
- Molecular weight: 529.47
- Heavy atoms: 36
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 244.39
- LogP: -1.63
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TGF-beta induced Smad2/3 signaling in human HepG2 cells harboring pRL-EF1alpha, (CAGA)9x-MLP-Luc plasmid assessed as luciferase activity incubated for 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Mothers against decapentaplegic homolog 2/homolog 3
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C1=C\C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL5267203
- Molecular weight: 368.81
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 2.76
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: C/C1=C/C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL5405214
- Molecular weight: 368.81
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 2.76
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells assessed as inhibition of cell proliferation after 96 hrs
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)C(=S)N[C@H]1CCc2c(Cl)c(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21
- Properties:
- ChEMBL ID: CHEMBL3134551
- Molecule type: Small molecule
- Molecular weight: 507.05
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 69.26
- LogP: 4.61
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.1; units nM; pChEMBL 8.21

## Query Molecule B
- Canonical SMILES: COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=S)Nc1ccncc1)CC2
- Properties:
- ChEMBL ID: CHEMBL3134522
- Molecule type: Small molecule
- Molecular weight: 528.03
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 90.94
- LogP: 4.77
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay
- Assay organism: Trypanosoma cruzi
- Target name: Cruzipain
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NC(=O)c2ccncc2)C(C)C)nn1
- Properties:
- ChEMBL ID: CHEMBL3628933
- Molecule type: Small molecule
- Molecular weight: 535.54
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99
- LogP: 4.91
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23000; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncsc3c2)C2CCCC2)nn1
- Properties:
- ChEMBL ID: CHEMBL3628938
- Molecule type: Small molecule
- Molecular weight: 603.69
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 81.93
- LogP: 7.02
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity was determined against human thrombin
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C(=O)[C@H](Cc1ccc(C(N)NN)cc1)NS(=O)(=O)c1cccc2ccccc12)C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL9507
- Molecule type: Small molecule
- Molecular weight: 495.65
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 130.55
- LogP: 2.55
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: CN(C(=O)[C@H](Cc1ccc(C(N)NN)cc1)NS(=O)(=O)c1cccc2c1CCCC2)C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL9496
- Molecule type: Small molecule
- Molecular weight: 499.68
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 130.55
- LogP: 2.28
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 8.42
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: TNF receptor-associated factor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cn1c(=O)sc2ccccc21)Nc1ccc(C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL3590511
- Molecule type: Small molecule
- Molecular weight: 328.35
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.4
- LogP: 2.4
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.77

## 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: COc1ccc(S(=O)(=O)NC(=O)c2ccc(NC(=O)Cn3c(=O)sc4ccc(Cl)cc43)cc2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL3590514
- Molecule type: Small molecule
- Molecular weight: 566.44
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 123.57
- LogP: 4.14
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human IKBKE incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Inhibitor of nuclear factor kappa-B kinase subunit epsilon
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 9309.84; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FGFR autophosphorylation
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL89363
- Molecule type: Small molecule
- Molecular weight: 296.33
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 82.19
- LogP: 2.83
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: O=CN1CCN(c2ccc(/C=C3\C(=O)Nc4ccccc43)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL315546
- Molecule type: Small molecule
- Molecular weight: 333.39
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.65
- LogP: 2.46
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of G6PD-mediated NADPH production in mouse 3T3-L1 cells
- Assay organism: Mus musculus
- Assay cell type: 3T3-L1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2
- Properties:
- ChEMBL ID: CHEMBL200715
- Preferred name: (-)-CATECHIN
- Molecule type: Small molecule
- Molecular weight: 290.27
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 110.38
- LogP: 1.55
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.51

## 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: Oc1cc(O)c2c(c1)O[C@@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2
- Properties:
- ChEMBL ID: CHEMBL264167
- Preferred name: (-)-GALLOCATECHIN
- Molecule type: Small molecule
- Molecular weight: 306.27
- Heavy atoms: 22
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 130.61
- LogP: 1.25
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI
- Label type: binary
- Binary semantics: toxic
- Target name: Tannerella forsythia
- Target type: ORGANISM
- Target organism: Tannerella forsythia

## Reference Molecule A
- Canonical SMILES: O=C1OC(=C(Br)Br)C2CCCC12
- Properties:
- ChEMBL ID: CHEMBL4175920
- Molecule type: Small molecule
- Molecular weight: 295.96
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 2.92
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.64

## 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 GI; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(c1)C(=C(Br)Br)OC2=O
- Properties:
- ChEMBL ID: CHEMBL4160795
- Molecule type: Small molecule
- Molecular weight: 317.96
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 3.58
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]GX-545 from recombinant human NaV1.7 expressed in HEK293 cell membranes coexpressing Nav beta1 subunit after 18 hrs by liquid scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium channel protein type 9 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)Nc1nnc2cc(COc3ccc(Cl)c(Cl)c3)c(C3CC3)cn12
- Properties:
- ChEMBL ID: CHEMBL4293669
- Molecule type: Small molecule
- Molecular weight: 427.31
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.59
- LogP: 3.86
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: O=S(=O)(Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CC3)cn12)C1CCC1
- Properties:
- ChEMBL ID: CHEMBL4286076
- Molecule type: Small molecule
- Molecular weight: 456.61
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.59
- LogP: 4.5
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Fungicidal activity against Candida albicans CHK21 assessed as reduction in cell viability at MIC after 24 hrs
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL106
- Preferred name: FLUCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.65
- LogP: 0.74
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.75

## 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](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL638
- Preferred name: VORICONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 349.32
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.72
- LogP: 2.18
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expressed with Ric3
- Assay organism: Homo sapiens
- Assay cell type: tsA201
- Target name: Neuronal acetylcholine receptor subunit alpha-7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC[N+](C)(C)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)CC=C)c3ccccc3n1C2.[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL206666
- Molecule type: Small molecule
- Molecular weight: 614.47
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 9.86
- LogP: -0.46
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2900; units nM; pChEMBL 5.54
- type Ki; relation =; value 3162.28; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: C/C=C/C[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(C/C=C/C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL230952
- Molecule type: Small molecule
- Molecular weight: 856.79
- Heavy atoms: 54
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.94
- LogP: 0.82
- Rotatable bonds: 5
- Ring count: 12
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of tetracyclin/Dox-inducible N-terminal 3xFLAG tagged human TET2 catalytic domain (1129 to 2002 residues) expressed in human U2OS cells assessed as reduction in 5-hydroxymethylcytosine level incubated for 24 hrs by immunofluorescence analysis
- Assay organism: Homo sapiens
- Assay cell type: U2OS
- Target name: Methylcytosine dioxygenase TET2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)CNC(=O)C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL92309
- Molecule type: Small molecule
- Molecular weight: 175.14
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.7
- LogP: -1.55
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 11481.54; units nM; pChEMBL 4.94
- type EC50; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(O)c2ncccc12
- Properties:
- ChEMBL ID: CHEMBL1230640
- Molecule type: Small molecule
- Molecular weight: 189.17
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.42
- LogP: 1.64
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against adenosine A2 receptor in bovine striatal membranes using [3H]-CGS-21,680 as radioligand
- Assay organism: Bos taurus
- Assay tissue: Striatum
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(S)cc(-c3ccccc3)nc2n1
- Properties:
- ChEMBL ID: CHEMBL329293
- Molecule type: Small molecule
- Molecular weight: 252.34
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 25.78
- LogP: 3.89
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.66

## 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 Ki; relation =; value 1250; units nM; pChEMBL 5.9

## Query Molecule B
- Canonical SMILES: CCOc1cc(-c2ccccc2)nc2nc(Br)ccc12
- Properties:
- ChEMBL ID: CHEMBL103559
- Molecule type: Small molecule
- Molecular weight: 329.2
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.01
- LogP: 4.46
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.54