jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
- Target name: Carbonic anhydrase 4
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccccc1NC(=O)Nc1c(F)c(F)c(F)c(F)c1F
- Properties:
- ChEMBL ID: CHEMBL97725
- Molecule type: Small molecule
- Molecular weight: 381.28
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 101.29
- LogP: 2.67
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 485; units nM; pChEMBL 6.31

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)cc(F)c2F)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL317743
- Molecule type: Small molecule
- Molecular weight: 418.78
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 106.33
- LogP: 2.34
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 7.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human DU145 cells assessed as DNA fragmented cells at 0.5 uM after 48 hrs by Hoechst 33258 staining-based confocal microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSC(=S)NCc1cc2c([nH]c3ccccc32)c(-c2ccc(F)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL3604580
- Molecule type: Small molecule
- Molecular weight: 381.5
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 40.71
- LogP: 5.26
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.48

## 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: CSC(=S)NCc1cc2c3ccccc3n(C)c2c(-c2ccc(C(F)(F)F)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL3604589
- Molecule type: Small molecule
- Molecular weight: 445.54
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 29.85
- LogP: 6.15
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Hypoglycemic activity in ICR mouse at 30 nmol/kg, ip pretreated with Jant-4 for 30 mins prior to compound addition for 30 mins followed by glucose addition and measured upto 120 mins by OGTT
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5405257
- Molecular weight: 3751.26
- Heavy atoms: 266
- Hydrogen bond donors: 54
- Hydrogen bond acceptors: 49
- TPSA: 1513.76
- LogP: -10.16
- Rotatable bonds: 130
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

## 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: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5218881
- Molecular weight: 4646.16
- Heavy atoms: 329
- Hydrogen bond donors: 67
- Hydrogen bond acceptors: 66
- TPSA: 1979.42
- LogP: -21.42
- Rotatable bonds: 155
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Acinetobacter baumannii
- Target type: ORGANISM
- Target organism: Acinetobacter baumannii

## Reference Molecule A
- Canonical SMILES: CCCCCc1ccc(C(=O)NCCn2cc(CCCCCc3cn(CCCC)c(N)n3)nn2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL2332801
- Molecule type: Small molecule
- Molecular weight: 530.16
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 103.65
- LogP: 5.4
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.23

## 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 53800; units nM; pChEMBL 4.27

## Query Molecule B
- Canonical SMILES: CC(C)c1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)c(C(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL5193767
- Molecular weight: 371.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 5.06
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Cyclin-dependent kinase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc2c(-n3ccc(-c4cccs4)n3)ncnc2s1
- Properties:
- ChEMBL ID: CHEMBL460426
- Molecule type: Small molecule
- Molecular weight: 326.45
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 43.6
- LogP: 4.73
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.55

## 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: COc1cccc2c1CN(C(=O)c1ccc(O)c(C(=O)N3Cc4ccc(OCCC[P+](c5ccccc5)(c5ccccc5)c5ccccc5)cc4C3)c1)C2
- Properties:
- ChEMBL ID: CHEMBL5633816
- Molecular weight: 733.83
- Heavy atoms: 54
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.31
- LogP: 7.48
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 1
- Fraction Csp3: 0.17
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Insecticidal activity against Plutella xylostella (diamondback moth) in compound treated cabbage leaves assessed as mortality at 10 mg/l measured on day 3 after foliar treatment by residual insecticidal activity assay
- Assay organism: Plutella xylostella
- Target name: Plutella xylostella
- Target type: ORGANISM
- Target organism: Plutella xylostella

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])/N=C1\N(CCCCCCN2CCN(Cc3ccc(Cl)nc3)/C2=N/[N+](=O)[O-])CCN1Cc1ccc(Cl)nc1
- Properties:
- ChEMBL ID: CHEMBL2271613
- Molecule type: Small molecule
- Molecular weight: 593.48
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 149.74
- LogP: 3.37
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.15

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

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

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])/N=C1\N(CCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C2=N/[N+](=O)[O-])CCN1Cc1ccc(Cl)nc1
- Properties:
- ChEMBL ID: CHEMBL2271614
- Molecule type: Small molecule
- Molecular weight: 607.5
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 149.74
- LogP: 3.76
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Fe3+ assessed as inhibition of Fe3+-induced amyloid beta (1 to 42) aggregation at 50 uM incubated for 24 hrs under dark condition by uranyl acetate staining based transmission electron microscopic method
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(/C=C/c2cc(=O)c(O)cn2C)cc1
- Properties:
- ChEMBL ID: CHEMBL4097746
- Molecule type: Small molecule
- Molecular weight: 271.32
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.46
- LogP: 2.66
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.93

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

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

## Query Molecule B
- Canonical SMILES: O=c1cc(/C=C/c2ccc(O)cc2)[nH]cc1O
- Properties:
- ChEMBL ID: CHEMBL4074006
- Molecule type: Small molecule
- Molecular weight: 229.24
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 73.32
- LogP: 1.96
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ERK2 by spectrophotometric coupled enzyme assay
- Target name: Mitogen-activated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1/C(=N\O)c2c(-c3cccc(F)c3)cccc2N1Cc1cc(F)cc2c1OCOC2
- Properties:
- ChEMBL ID: CHEMBL557003
- Molecule type: Small molecule
- Molecular weight: 422.39
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.36
- LogP: 4.22
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.51

## 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 Ki; relation =; value 23000; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: O=C1/C(=N\O)c2c(-c3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2
- Properties:
- ChEMBL ID: CHEMBL549385
- Molecule type: Small molecule
- Molecular weight: 404.4
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.36
- LogP: 4.08
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells by SRB 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: CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL510615
- Molecule type: Small molecule
- Molecular weight: 532.68
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 6.25
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.39

## 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 IC50; relation =; value 11180; units nM; pChEMBL 4.95

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL500894
- Preferred name: ORBICULIN A
- Molecule type: Small molecule
- Molecular weight: 578.66
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 114.43
- LogP: 4.91
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human STAU1 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Double-stranded RNA-binding protein Staufen homolog 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2267.04; units nM; pChEMBL 5.64

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-3-beta-3-gamma-2 subunits expressed in L(tk-)cells
- Assay organism: Homo sapiens
- Target name: GABA-A receptor; alpha-3/beta-3/gamma-2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
- Properties:
- ChEMBL ID: CHEMBL286594
- Molecule type: Small molecule
- Molecular weight: 309.32
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 64.43
- LogP: 1.62
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 25.8; units nM; pChEMBL 7.59

## Query Molecule B
- Canonical SMILES: C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
- Properties:
- ChEMBL ID: CHEMBL35571
- Molecule type: Small molecule
- Molecular weight: 602.61
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 128.86
- LogP: 2.6
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DENV3 N-terminally hexa-His tagged NS2B (48 to 95 residues) -NS3 (1 to 184 residues) protease expressed in Escherichia coli XL1 Blue using QXL570-Phe-Ala-Ser-Gly-Lys-Arg-Ser-Gln-Ile-Gly-Leu-Lys(5-TAMRA)-NH2 as substrate and measured for 15 mins by FRET assay
- Assay organism: dengue virus type 3
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N=C(N)Nc1ccc(O[C@H]2C[C@@H](O)[C@H](NC(=N)N)C[C@@H]2NC(=N)N)c(NC(=N)N)c1
- Properties:
- ChEMBL ID: CHEMBL5277622
- Molecular weight: 420.48
- Heavy atoms: 30
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 6
- TPSA: 277.06
- LogP: -2.1
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: N=C(N)Nc1ccc(O[C@H]2C[C@@H](Oc3ccc(NC(=N)N)cc3NC(=N)N)[C@H](NC(=N)N)C[C@@H]2NC(=N)N)c(NC(=N)N)c1
- Properties:
- ChEMBL ID: CHEMBL205548
- Molecule type: Small molecule
- Molecular weight: 610.69
- Heavy atoms: 44
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 8
- TPSA: 389.86
- LogP: -1.4
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TRPC5 (unknown origin) transfected in HEK293/TREx cells assessed as reduction of rise in intracellular Ca2+ concentration after 60 to 80 mins by Fluo4 cell-based fluorescence assay
- Assay organism: Homo sapiens
- Target name: Short transient receptor potential channel 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1Cc1ccccc1)c(=O)n(CCCO)c(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL4464289
- Molecule type: Unknown
- Molecular weight: 354.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.46
- LogP: 1.68
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.57
- 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; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: CC(C)Oc1ccc2c(c1Cc1ccc(F)cc1)c(=O)n(CCCO)c(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL4466158
- Molecule type: Unknown
- Molecular weight: 400.45
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.46
- LogP: 2.6
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 8.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against metabotropic glutamate receptor 5 (mGluR5)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(C)C3=O)cc2)cc1C
- Properties:
- ChEMBL ID: CHEMBL196649
- Molecule type: Small molecule
- Molecular weight: 379.41
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 80.75
- LogP: 3.24
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 411; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)cc1C
- Properties:
- ChEMBL ID: CHEMBL372884
- Molecule type: Small molecule
- Molecular weight: 429.47
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 80.75
- LogP: 3.65
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Target name: Occipital cortex
- Target type: TISSUE
- Target organism: Macaca fascicularis

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(O[11CH3])c4ccccc4n3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL3261994
- Molecule type: Small molecule
- Molecular weight: 421.49
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 62.06
- LogP: 5.28
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.37

## 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: Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3O[11CH3])cc2)n1
- Properties:
- ChEMBL ID: CHEMBL3261993
- Molecule type: Small molecule
- Molecular weight: 421.49
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 62.06
- LogP: 5.28
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1