jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of LPS-induced IL-6 mRNA expression in C57BL/6 mouse primary peritoneal macrophages at 10 uM preincubated for 30 mins followed by LPS addition measured after 24 hrs by qRT-PCR analysis
- Assay organism: Mus musculus
- Assay cell type: Peritoneal macrophage
- Target name: Peritoneal macrophage
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C2\COC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1439938
- Molecule type: Small molecule
- Molecular weight: 456.49
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 81.68
- LogP: 3.8
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.56

## 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: COc1cc(/C=C2\CN(C)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1224773
- Molecule type: Small molecule
- Molecular weight: 469.53
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 75.69
- LogP: 3.72
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Lacticaseibacillus casei TS
- Assay organism: Lacticaseibacillus casei
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5273148
- Molecular weight: 446.49
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 138.17
- LogP: 3.92
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)c1ccc(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL5282201
- Molecular weight: 503.58
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 153.19
- LogP: 3.06
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as reduction in cell viability incubated for 48 hrs by MTT 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: Cl.Cl.Cl.Cl.O=C1c2cccc3c(N4CCN(CCO)CC4)ccc(c23)C(=O)N1CCCNCCNCCCN1C(=O)c2cccc3c(N4CCN(CCO)CC4)ccc(c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL4216902
- Molecule type: Small molecule
- Molecular weight: 936.81
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 152.24
- LogP: 3.76
- Rotatable bonds: 17
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.09

## 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 20010; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: Cl.Cl.Cl.Cl.O=C1c2cccc3c(N4CCC[C@@H]4CO)ccc(c23)C(=O)N1CCCNCCNCCCN1C(=O)c2cccc3c(N4CCC[C@@H]4CO)ccc(c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL4203026
- Molecule type: Small molecule
- Molecular weight: 878.73
- Heavy atoms: 58
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 145.76
- LogP: 5.45
- Rotatable bonds: 15
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Staphylococcus aureus dihydrofolate reductase using dihydrofolate as substrate in presence of NADPH by microplate reader analysis
- Assay organism: Staphylococcus aureus
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCCCCc1nnc(NC(=S)NS(=O)(=O)c2ccc(C)cc2)s1
- Properties:
- ChEMBL ID: CHEMBL5422204
- Molecular weight: 384.55
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.98
- LogP: 3.25
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.56

## 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: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL34259
- Preferred name: METHOTREXATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.45
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 210.54
- LogP: 0.27
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of chymotrypsin at 45.5 uM
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCCCNC(=O)[C@H]1C[C@H]2CC[C@@H](O)C[C@H]2N1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](O)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL2011687
- Molecule type: Small molecule
- Molecular weight: 608.74
- Heavy atoms: 44
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 201.1
- LogP: 0.53
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.09

## 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: N=C(N)NCCCCNC(=O)[C@H]1C[C@H]2CC[C@@H](O)C[C@H]2N1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](O)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL2011686
- Molecule type: Small molecule
- Molecular weight: 608.74
- Heavy atoms: 44
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 201.1
- LogP: 0.53
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory concentration was determined against [45Ca2+]- influx in rat DRG neurons
- Assay organism: Rattus norvegicus
- Target name: Vanilloid receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL388824
- Molecule type: Small molecule
- Molecular weight: 423.58
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 70.23
- LogP: 3.66
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37; units nM; pChEMBL 7.43

## Query Molecule B
- Canonical SMILES: CC(C)(C)C(=O)OCc1cc(C(C)(C)C)ccc1C/N=C(\S)NCc1ccc(NS(C)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL47282
- Molecule type: Small molecule
- Molecular weight: 519.73
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.86
- LogP: 5.02
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LPS-induced NF-kappaB (unknown origin) transactivation expressed in human SW480 cells administered 1 hr after LPS stimulation measured after 6 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)=CCc1cc(/C=C/C(=O)c2ccc(O)cc2O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL229885
- Preferred name: LICOAGROCHALCONE A
- Molecule type: Small molecule
- Molecular weight: 324.38
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 77.76
- LogP: 4.21
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6200; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: CC1(C)C=Cc2cc(/C=C/C(=O)c3ccc(O)cc3O)ccc2O1
- Properties:
- ChEMBL ID: CHEMBL561840
- Molecule type: Small molecule
- Molecular weight: 322.36
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 4.18
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Target name: DNA dC->dU-editing enzyme APOBEC-3G
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)nn(CCO)c1=O
- Properties:
- ChEMBL ID: CHEMBL287584
- Molecule type: Small molecule
- Molecular weight: 353.33
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 78.91
- LogP: 2.72
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.78

## 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 Potency; value 12516.8; units nM; comment active
- type Potency; value 7038.7; units nM; comment active

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)NC2c3ccccc3-c3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL1344174
- Molecule type: Small molecule
- Molecular weight: 299.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 4.49
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in albino Sprague-Dawley rat assessed as motor impairment up to 600 mg/kg, ip measured for 4 hrs
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc(C)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2387395
- Molecule type: Small molecule
- Molecular weight: 391.5
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 54.88
- LogP: 5.12
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.35

## 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 Activity; comment Non-toxic

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccccc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2387393
- Molecule type: Small molecule
- Molecular weight: 377.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 54.88
- LogP: 4.81
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimycobacterial activity against multidrug-resistant Mycobacterium tuberculosis 08-0757 harboring gyrA Ala90Val mutant gene assessed as microbial susceptibility by agar proportion method
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
- Properties:
- ChEMBL ID: CHEMBL4
- Preferred name: OFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 361.37
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.01
- LogP: 1.54
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.87

## 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: COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
- Properties:
- ChEMBL ID: CHEMBL31
- Preferred name: GATIFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 375.4
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.8
- LogP: 1.98
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cRaf1 kinase in cascade assay
- Target name: RAF proto-oncogene serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccc(C(=O)c3ccccc3)cc2/C1=C/c1cc(Br)c(O)c(Br)c1
- Properties:
- ChEMBL ID: CHEMBL73554
- Molecule type: Small molecule
- Molecular weight: 499.16
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 5.64
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(C(=O)c3ccco3)cc2/C1=C/c1cc(Cl)c(O)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL73157
- Molecule type: Small molecule
- Molecular weight: 400.22
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.54
- LogP: 5.02
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-468 cells after 4 days by MTS/cell proliferation assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: MDA-MB-468
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.17; units nM; pChEMBL 8.14

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)O)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL2333561
- Preferred name: THAILANSTATIN A
- Molecule type: Small molecule
- Molecular weight: 535.63
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 143.92
- LogP: 2.45
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human MT4 cells
- Assay organism: Homo sapiens
- Assay cell type: MT4
- Target name: MT4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4453186
- Molecule type: Unknown
- Molecular weight: 518.64
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 111.45
- LogP: 4.24
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.44

## 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 Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)c(F)c2)n1
- Properties:
- ChEMBL ID: CHEMBL5630892
- Molecular weight: 522.61
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 111.45
- LogP: 4.39
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Negative allosteric modulation of rat mGlu8 receptor expressed in HEK cells harboring GIRK assessed as reduction in glutamate-induced thallium flux at 10 uM preincubated for 5 mins followed by glutamate addition measured after 2 mins by BTC-AM-dye based fluorescence assay
- Assay organism: Rattus norvegicus
- Target name: Metabotropic glutamate receptor 8
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cc(Oc2cncc(F)c2)cc(C(=O)Nc2ccc(F)cn2)n1
- Properties:
- ChEMBL ID: CHEMBL2386849
- Molecule type: Small molecule
- Molecular weight: 342.31
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77
- LogP: 3.5
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.79

## 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: Cc1cc(Oc2cncnc2)cc(C(=O)Nc2ccc(F)cn2)n1
- Properties:
- ChEMBL ID: CHEMBL2386850
- Molecule type: Small molecule
- Molecular weight: 325.3
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.89
- LogP: 2.76
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DPP4
- Target name: Dipeptidyl peptidase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)N1CCCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL482070
- Molecule type: Small molecule
- Molecular weight: 429.89
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.71
- LogP: 1.28
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3100; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: Cl.N[C@@H](CC(=O)N1CCCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1)Cc1cc(F)c(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL474812
- Molecule type: Small molecule
- Molecular weight: 534.99
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 126.8
- LogP: 1.81
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.54