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: Immuno-adjuvant activity in OVA immunized C57BL/6J mouse model assessed as anti-OVA IgG23 antibody production at 10 ug, sc administered on day 0 and as booster dose on day 21 and measured after 42 days by ELISA
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@@H](OC(=O)CCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCC.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL5076109
- Molecule type: Unknown
- Molecular weight: 850.04
- Heavy atoms: 57
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 183.58
- LogP: 2.63
- Rotatable bonds: 36
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.04

## 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: CCCCCCCCCCCC(=O)N[C@H]1[C@H](OC(=O)CCCCCCCCCCC)O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@@H]1OC(=O)CCCCCCCCCCC.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL5430324
- Molecular weight: 850.04
- Heavy atoms: 57
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 183.58
- LogP: 2.63
- Rotatable bonds: 36
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Down regulation of OPN expression in human MDA-MB-435 cells at 50 uM measured after 24 hrs by Western blot analysis relative to control
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-435
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(CCC1OC(c2ccco2)OOC1(C)C)CCn1cc(-c2ccc(-c3cn(CCC(C)CCC4OC(c5ccco5)OOC4(C)C)nn3)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL4762605
- Molecule type: Unknown
- Molecular weight: 744.89
- Heavy atoms: 54
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 143.08
- LogP: 8.65
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.55
- 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: CC(CCC1OC(c2ccc([N+](=O)[O-])cc2)OOC1(C)C)CCn1cc(COC2[C@H]3OCO[C@H]3CO[C@@]23COC(C)(C)O3)nn1
- Properties:
- ChEMBL ID: CHEMBL4791663
- Molecule type: Unknown
- Molecular weight: 634.68
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 13
- TPSA: 156.92
- LogP: 3.95
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biological Assay for TBK1 and IKKs: Enzymatic activity of IKKε and TBK1 was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay that monitors enzyme dependent phosphorylation of a biotinylated serine/threonine peptide substrate. An increase in the amount of phopshorylated peptide results in an increase in TR-FRET signal. TBK1 and IKKs were expressed and purified as full length recombinant proteins. Detection reagents for the assay were purchased from Cisbio. TBK1 and IKKε enzymes were assayed under initial rate conditions in the presence of 2× Km ATP (40-80 μM) and 1 μM peptide, hepes (pH 7), 0.1 mM orthovanadate, 0.02% NaN3, 0.01% BSA, 10 mM MgCl2, 0.01% (v/v) tritonX, 1 mM dithiothreitol, 0.5% (v/v) DMSO at the following concentrations for each enzyme: TBK1 at 2.5 nM and IKKε at 0.3 nM. After an assay reaction time of 240 minutes at 25° C., reactions were terminated with EDTA.Amount of phosphorylated peptide was determined by the addition of 125 nM streptavidin XL665 and europium cryptate labeled anti-phospho monoclonal antibody and the resulting TR-FRET signal was recorded on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 μs delay and 200 μs read window). Data was normalized based on a positive (1 μM Staurosporine) and negative (DMSO) controls and IC50 values calculated from the fit of the dose-response curves to a four-parameter equation. All IC50 values represent geometric mean values of a minimum of four determinations.
- Target name: Serine/threonine-protein kinase TBK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1N1CC(O)C1
- Properties:
- ChEMBL ID: CHEMBL5791403
- Molecular weight: 452.52
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.3
- LogP: 3.18
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.15; units nM; pChEMBL 8.67; comment 525597

## Query Molecule B
- Canonical SMILES: CC(C)(O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ncnc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL6017702
- Molecular weight: 454.53
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 104.05
- LogP: 4.95
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 9.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity as synchronized late trophozoites of chloroquine-sensitive Plasmodium falciparum FCR3 in human erythrocytes at 5 uL by Diff-Quick stain
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCCCCCNC(=O)c1cc[n+](CCCCCCCCCC[n+]2ccc(C(=O)NCCCCCC)cc2)cc1.[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL447025
- Molecule type: Small molecule
- Molecular weight: 712.66
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.96
- LogP: 0.71
- Rotatable bonds: 23
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.13

## 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: O=C(Nc1ccccc1)c1cc[n+](CCCCCCCCCC[n+]2ccc(C(=O)Nc3ccccc3)cc2)cc1.[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL500722
- Molecule type: Small molecule
- Molecular weight: 696.53
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.96
- LogP: 0.6
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against Muscarinic acetylcholine receptor M1 by using [3H]pirenzepine as a radioligand
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C2CC3CCC([C@@H]2COC(c2ccccc2)c2ccccc2)N3C)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL2094048
- Molecule type: Small molecule
- Molecular weight: 448.05
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 6.79
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 12600; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: Cc1ccc(C2CC3CCC([C@H]2COC(c2ccccc2)c2ccccc2)N3C)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL555180
- Molecule type: Small molecule
- Molecular weight: 448.05
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 6.79
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in Wistar Han rat liver microsomes after 60 mins by LC-ESI-MS analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Liver
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: c1ccc(-c2ccccc2-c2cn(CCCCCCCn3cc(-c4cccnc4)nn3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4066091
- Molecule type: Small molecule
- Molecular weight: 463.59
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 74.31
- LogP: 5.92
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.23

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL566757
- Preferred name: DAPORINAD
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 391.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.3
- LogP: 3.93
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human RXR beta transfected in HEK293T cells assessed as transfection efficiency at 100 uM incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Retinoic acid receptor RXR-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)n1ccc2cc(-c3ccc(CC(=O)O)cc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL5614142
- Molecular weight: 293.32
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 59.3
- LogP: 3.6
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.8

## 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: O=C(O)Cc1ccc(-c2ccc3c(c2)C(=O)c2ccccc2-3)cc1
- Properties:
- ChEMBL ID: CHEMBL5613590
- Molecular weight: 314.34
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 4.19
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity Klebsiella pneumoniae MTCC 618 by agar well method
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC(=O)Nc1nnc(S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)s1
- Properties:
- ChEMBL ID: CHEMBL4074807
- Molecule type: Small molecule
- Molecular weight: 673.85
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 14
- TPSA: 169.31
- LogP: 5.35
- Rotatable bonds: 20
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.08

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCC(=O)Nc1nnc(S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)s1
- Properties:
- ChEMBL ID: CHEMBL4078080
- Molecule type: Small molecule
- Molecular weight: 645.8
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 14
- TPSA: 169.31
- LogP: 4.57
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus ATCC 25923 assessed as decrease in ATP level at 1.95 ug/ml after 24 hrs by BacTiter-Glo reagent based bioluminescence assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL8
- Preferred name: CIPROFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 331.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.89

## 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=C(O)c1cn(-c2ccc(F)cc2F)c2nc(Sc3nc4cc([N+](=O)[O-])ccc4[nH]3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL4091253
- Molecule type: Small molecule
- Molecular weight: 513.41
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 144.01
- LogP: 4.44
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Analgesic activity against acetic acid-induced writhing in Swiss albino mouse at 30 mg/kg, po
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Oc1ccc(Br)cc1C1=NNC(c2ccc(N3CCOCC3)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL1083945
- Molecule type: Small molecule
- Molecular weight: 402.29
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 57.09
- LogP: 3.43
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.83

## 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: Oc1ccc(Br)cc1C1=NN(C(=S)Nc2ccccc2)C(c2ccc(N3CCOCC3)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL1083018
- Molecule type: Small molecule
- Molecular weight: 537.48
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 60.33
- LogP: 5.54
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Microbicidal activity against Staphylococcus aureus 502a at 5 ug/ml in presence of 160 mM NaCl
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL2448560
- Molecule type: Protein
- Molecular weight: 2088.65
- Heavy atoms: 140
- Hydrogen bond donors: 36
- Hydrogen bond acceptors: 30
- TPSA: 895.2
- LogP: -9.84
- Rotatable bonds: 30
- Ring count: 4
- Formal charge: 0
- Fraction Csp3: 0.7
- 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: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL1255948
- Molecule type: Protein
- Molecular weight: 2074.57
- Heavy atoms: 140
- Hydrogen bond donors: 32
- Hydrogen bond acceptors: 30
- TPSA: 811.86
- LogP: -8.43
- Rotatable bonds: 26
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in rat assessed as effect on body weight at 800 mg/kg administered for 7 days
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C
- Properties:
- ChEMBL ID: CHEMBL2206277
- Molecule type: Small molecule
- Molecular weight: 548.69
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 121.62
- LogP: 6.29
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CCN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C
- Properties:
- ChEMBL ID: CHEMBL2206278
- Molecule type: Small molecule
- Molecular weight: 562.72
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 121.62
- LogP: 6.68
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 125I]-BH-(Thr,Nle)-CCK-9 binding to human CCK2 receptor expressed in COS-7 cells
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: Gastrin/cholecystokinin type B receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1C(=O)N(Cc2ccccc2)C(=O)N2CCC[C@@H](N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC3C4CC5CC(C4)CC3C5)C12
- Properties:
- ChEMBL ID: CHEMBL359589
- Molecule type: Small molecule
- Molecular weight: 608.78
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 94.74
- LogP: 5.67
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.96; units nM; pChEMBL 9.02

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL414345
- Molecule type: Protein
- Molecular weight: 1299.48
- Heavy atoms: 89
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 18
- TPSA: 520.3
- LogP: -2.79
- Rotatable bonds: 39
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FAAH (unknown origin) expressed in human HeLa cells transfected with empty vector using [3H]AEA as substrate after 2 hrs by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Fatty-acid amide hydrolase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccnc1NC(=O)C(C)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4173207
- Molecule type: Small molecule
- Molecular weight: 400.4
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.91
- LogP: 5.29
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: Cc1cccnc1NC(=O)[C@H](C)c1ccc(-c2ccccc2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL4159451
- Molecule type: Small molecule
- Molecular weight: 334.39
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.99
- LogP: 4.94
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.19