jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to mGluR1 in Sprague-Dawley rat striatum at 0.4 MBq after 30 mins by autoradiography in presence of JNJ16259685
- Assay organism: Rattus norvegicus
- Assay tissue: Striatum
- Target name: Metabotropic glutamate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(OCC[18F])cc3)n2)ncn1
- Properties:
- ChEMBL ID: CHEMBL2063726
- Molecule type: Small molecule
- Molecular weight: 414.5
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 80.24
- LogP: 4.05
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.6

## 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: CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(OCCC[18F])cc3)n2)ncn1
- Properties:
- ChEMBL ID: CHEMBL2063727
- Molecule type: Small molecule
- Molecular weight: 428.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 80.24
- LogP: 4.44
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: K obs / 1
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was evaluated to inhibit bovine trypsin; No inhibition
- Assay organism: Bos taurus
- Target name: Serine protease 1
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: Cl.NCCCC(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL75395
- Molecule type: Small molecule
- Molecular weight: 490.92
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.88
- LogP: 5.75
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.33

## 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 K obs / 1; comment Not Active

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc(C(NC(=O)/C=C/c2cccnc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1160452
- Molecule type: Small molecule
- Molecular weight: 512.51
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 127.39
- LogP: 5.54
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of DNA strand break in ER, PR, HER2-deficient human HCC1806 cells at 3 x IC50 after 48 hrs by alkaline comet assay
- Assay organism: Homo sapiens
- Assay cell type: HCC1806
- Target name: HCC1806
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(CO)c(CO)c2n1[C@@H](c1ccccc1)SC2
- Properties:
- ChEMBL ID: CHEMBL1253609
- Molecule type: Small molecule
- Molecular weight: 275.37
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.39
- LogP: 2.57
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.9

## 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: Cc1c(CO)c(CO)c2n1[C@@H](c1ccc(O)cc1)SC2
- Properties:
- ChEMBL ID: CHEMBL3265253
- Molecule type: Small molecule
- Molecular weight: 291.37
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 65.62
- LogP: 2.28
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK1/Cyclin-A2 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n([C@@H]2CCC[C@@]2(C)O)c1=O
- Properties:
- ChEMBL ID: CHEMBL5278622
- Molecular weight: 435.55
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 117.42
- LogP: 1.41
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5.5; units nM; pChEMBL 8.26

## Query Molecule B
- Canonical SMILES: CC(C)n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
- Properties:
- ChEMBL ID: CHEMBL5283828
- Molecular weight: 365.46
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 97.19
- LogP: 1.21
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NF-kappaB activation transfected in PMA-stimulated HEK293 cells after 16 hrs by luciferase reporter gene assay
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(C(=O)Cn2c(NCCCO)nc3cc(Br)ccc32)cc(C(C)(C)C)c1O
- Properties:
- ChEMBL ID: CHEMBL1169694
- Molecule type: Small molecule
- Molecular weight: 516.48
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 87.38
- LogP: 5.78
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.27

## 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 IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: CNc1nc2cc(C)c(C)cc2n1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL1171305
- Molecule type: Small molecule
- Molecular weight: 421.59
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.15
- LogP: 5.88
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of norepinephrine transporter (unknown origin) assessed as suppression of synaptosomal uptake of norepinephrine
- Assay organism: Homo sapiens
- Target name: Sodium-dependent noradrenaline transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C)C(=O)[C@]12C(=O)[C@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C(=O)C(CC=C(C)C)=C2O
- Properties:
- ChEMBL ID: CHEMBL536352
- Molecule type: Small molecule
- Molecular weight: 550.82
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.44
- LogP: 9.38
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C(CC=C(C)C)=C(O)[C@@]1(C(=O)C(C)C)C2=O
- Properties:
- ChEMBL ID: CHEMBL1237210
- Molecule type: Small molecule
- Molecular weight: 536.8
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.44
- LogP: 8.99
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. SNU-C1 viability from Cell TiterGlo-IC50. (Class of assay: confirmatory)
- Assay cell type: SNU-C1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(OCc1ccccc1)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL209744
- Preferred name: BENZYL NICOTINATE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 213.24
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.19
- LogP: 2.44
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.73

## 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 IC50; value 20000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccccc1OP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL287275
- Preferred name: FOSFOSAL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 218.1
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 104.06
- LogP: 0.86
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Percentage inhibition of Alpha-glucosidase from Aspergillus niger (amyloglucosidase) at 1 mM; No inhibition
- Assay organism: Aspergillus niger
- Target name: Glucoamylase
- Target type: SINGLE PROTEIN
- Target organism: Aspergillus niger

## Reference Molecule A
- Canonical SMILES: NCC1NCC(O)C1O
- Properties:
- ChEMBL ID: CHEMBL79727
- Molecule type: Small molecule
- Molecular weight: 132.16
- Heavy atoms: 9
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 78.51
- LogP: -2.36
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.32

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: OCC(O)[C@H]1NC[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2207397
- Molecule type: Small molecule
- Molecular weight: 163.17
- Heavy atoms: 11
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 92.95
- LogP: -2.97
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human U-937 cells assessed as decrease in cell viability measured after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@]1(CO)SS3
- Properties:
- ChEMBL ID: CHEMBL1089316
- Preferred name: CHAETOCIN
- Molecule type: Small molecule
- Molecular weight: 696.86
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 145.76
- LogP: 1.33
- Rotatable bonds: 3
- Ring count: 12
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.1; units nM; pChEMBL 10.02

## Query Molecule B
- Canonical SMILES: COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL1231795
- Molecule type: Small molecule
- Molecular weight: 509.74
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 62.75
- LogP: 5.84
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human SERT
- Assay organism: Homo sapiens
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL270411
- Molecule type: Small molecule
- Molecular weight: 383.47
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 3.26
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 363; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL273136
- Molecule type: Small molecule
- Molecular weight: 409.53
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.04
- LogP: 3.52
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PGPH activity of human 20S proteasome using (Z)-LLE-bNA as substrate by fluorometric method
- Assay organism: Homo sapiens
- Target name: Proteasome component C5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](/N=C(/Nc1cccc(C(F)(F)F)c1)SC)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4083790
- Molecule type: Small molecule
- Molecular weight: 638.68
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.59
- LogP: 7.64
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.12

## 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 22630; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4078686
- Molecule type: Small molecule
- Molecular weight: 601.65
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 125.4
- LogP: 5.68
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 NL4-3 infected in human MT4 cells by luciferase reporter gene assay
- 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: CC(=O)O[C@H]1[C@@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@@]23CO[C@@]2(C(C)(C)O)CC[C@](C)(O2)[C@@H]13
- Properties:
- ChEMBL ID: CHEMBL4557251
- Molecule type: Unknown
- Molecular weight: 678.86
- Heavy atoms: 48
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 164.37
- LogP: 2.81
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4650; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]45C[C@@]35CC[C@@]23CO[C@@]2(C(C)(C)O)CC[C@](C)(O2)[C@@H]13
- Properties:
- ChEMBL ID: CHEMBL4460967
- Molecule type: Unknown
- Molecular weight: 688.86
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 154.89
- LogP: 5.33
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
- Assay organism: Rattus norvegicus
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccoc1
- Properties:
- ChEMBL ID: CHEMBL459772
- Molecule type: Small molecule
- Molecular weight: 396.41
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 98.73
- LogP: 3.78
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccccc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL470595
- Molecule type: Small molecule
- Molecular weight: 451.45
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 128.73
- LogP: 4.1
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Photodynamic antitumour activity against human QBC939 cells xenografted in BABL/c nude mouse assessed as increase in apoptotic cells at 1 mg/kg, iv measured after 1 day of light irradiation by TUNEL assay
- Assay organism: Homo sapiens
- Assay cell type: QBC939
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)C1(C(=O)NCCO)C2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([nH]5)c3-c3ccccc3)C=C4)C21
- Properties:
- ChEMBL ID: CHEMBL4754261
- Molecule type: Unknown
- Molecular weight: 773.89
- Heavy atoms: 59
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 132.99
- LogP: 9.3
- Rotatable bonds: 8
- Ring count: 10
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.09

## 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: Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)CC4)C=C3)c1
- Properties:
- ChEMBL ID: CHEMBL500576
- Preferred name: TEMOPORFIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 680.76
- Heavy atoms: 52
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 138.28
- LogP: 9.76
- Rotatable bonds: 4
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]5-HT binding from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: 5-hydroxytryptamine receptor 1D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCc1c[nH]c2ccc(-n3cnnc3)cc12
- Properties:
- ChEMBL ID: CHEMBL296161
- Molecule type: Small molecule
- Molecular weight: 255.33
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.74
- LogP: 1.85
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.3; units nM; pChEMBL 9.52

## Query Molecule B
- Canonical SMILES: NC(=O)C(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL163462
- Molecule type: Small molecule
- Molecular weight: 443.56
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.07
- LogP: 2.53
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 8.64