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: Inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate after 15 mins by malachite green reagent method
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [BH3-]P(=O)(OP(=O)([O-])CP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O)OP(=O)([O-])CP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL1802095
- Molecule type: Small molecule
- Molecular weight: 988.17
- Heavy atoms: 60
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 25
- TPSA: 412.67
- LogP: -18.18
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9000; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: [BH3-]P(=O)(OP(=O)([O-])CP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)([O-])CP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL1802094
- Molecule type: Small molecule
- Molecular weight: 1020.17
- Heavy atoms: 62
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 27
- TPSA: 453.13
- LogP: -20.24
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzymatic Assay: FGFR3: In a final reaction volume of 30 μL, FGFR3 (h) (40 ng/ml) was incubated with 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.1 mM Na3VO4, 0.01% Triton-X-100, 500 nM Btn-Flt3 and 25 μM ATP in the presence of compound (1% DMSO final). After incubation for 60 minutes at room temperature the reaction was stopped with 2.27 nM EU-anti P-Tyr, 7 mM EDTA, 31.25 nM SA-XL-665 and 0.02% BSA which was present for 60 minutes at room temperature. Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) signal (ex340 nm. Em 620 nm, em 655 nm) was measured afterwards and results are expressed in RFU (Relative Fluorescence Units). In this assay, the inhibitory effect of different compound concentrations (range 10 μM to 0.1 nM) was determined and used to calculate an IC50 (M) and pIC50 (−log IC50) value.
- Assay organism: Homo sapiens
- Target name: Fibroblast growth factor receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c2c(c1)N(c1ccc3ncc(-c4cn[nH]c4)nc3c1)CCN(C(C)C)C2
- Properties:
- ChEMBL ID: CHEMBL6038472
- Molecular weight: 444.54
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 79.4
- LogP: 4.4
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 68; units nM; pChEMBL 7.17; comment 741947

## Query Molecule B
- Canonical SMILES: COc1cc(O)c2c(c1)N(c1ccc3ncc(-c4cnn(C)c4)nc3c1)CCN(C(C)C)C2
- Properties:
- ChEMBL ID: CHEMBL5818133
- Molecular weight: 444.54
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 79.54
- LogP: 4.11
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity was determined based on the displacement of [125]r-ANF (99-126) from binding sites on mouse fibroblasts (NIH 3T3) cells (Atrionatriuretic peptide receptor C).
- Target name: Atrial natriuretic peptide receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3349628
- Molecule type: Protein
- Molecular weight: 2433.65
- Heavy atoms: 171
- Hydrogen bond donors: 38
- Hydrogen bond acceptors: 34
- TPSA: 1112.4
- LogP: -14.2
- Rotatable bonds: 80
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.56; units nM; pChEMBL 9.25

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](CC(=O)OC)C(=O)O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3349625
- Molecule type: Protein
- Molecular weight: 2447.68
- Heavy atoms: 172
- Hydrogen bond donors: 37
- Hydrogen bond acceptors: 35
- TPSA: 1101.4
- LogP: -14.11
- Rotatable bonds: 80
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 9.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of T3SS-1-mediated secretion of SipA protein in Salmonella enterica serovar Typhimurium 4/74 at 100 uM after 4 hrs by SDS-PAGE
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL541718
- Molecule type: Small molecule
- Molecular weight: 443.05
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.83
- LogP: 3.59
- Rotatable bonds: 4
- 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: 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(N/N=C/c1cc(Cl)cc(Cl)c1O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL479550
- Molecule type: Small molecule
- Molecular weight: 309.15
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.69
- LogP: 3.46
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Shift in the activity was determined; ns= no significant shift observed with 1000 nM CTAP used as a mu antagonist
- Assay organism: Cavia porcellus
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL262963
- Molecule type: Protein
- Molecular weight: 1375.69
- Heavy atoms: 98
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 17
- TPSA: 590.77
- LogP: -4.62
- Rotatable bonds: 44
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.02

## 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; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL415795
- Molecule type: Protein
- Molecular weight: 1375.69
- Heavy atoms: 98
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 17
- TPSA: 590.77
- LogP: -4.62
- Rotatable bonds: 44
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human lymphocytes at 100 uM after 48 to 72 hrs by AlamarBlue assay
- Assay organism: Homo sapiens
- Assay cell type: Lymphocyte
- Target name: Lymphocyte
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(C(F)(F)F)cc1)NC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4168689
- Molecule type: Small molecule
- Molecular weight: 360.33
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 101.82
- LogP: -0.11
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.48

## 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(Br)cc1/C=C/C(=O)NC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4173174
- Molecule type: Small molecule
- Molecular weight: 401.26
- Heavy atoms: 24
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 111.05
- LogP: -0.36
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.
- Assay tissue: Cerebral cortex
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)COc2ccc(-c3nc4c(=O)n(C)c(=O)n(C)c4[nH]3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL441598
- Molecule type: Small molecule
- Molecular weight: 419.44
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 111.01
- LogP: 1.95
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.51

## 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 Ki; relation =; value 27; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: CCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(CC(=O)NCCN)cc4)cc3)[nH]c2n(CC)c1=O
- Properties:
- ChEMBL ID: CHEMBL17141
- Molecule type: Small molecule
- Molecular weight: 533.59
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 166.13
- LogP: 1.23
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against methicillin-resistant Staphylococcus aureus assessed as reduction in bacterial growth at 50 to 300 ug/ml measured after 14 passages
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N\OC)c4nccs4)CC3)cc21
- Properties:
- ChEMBL ID: CHEMBL4846407
- Molecule type: Unknown
- Molecular weight: 473.53
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 100.26
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.42

## 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: CO/N=C(\CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC1)c1nccs1
- Properties:
- ChEMBL ID: CHEMBL4874806
- Molecule type: Unknown
- Molecular weight: 519.99
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 100.26
- LogP: 3.46
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism in human liver microsomes assessed as O-demethylated metabolite formation measured after 96 hrs by ESI-HRMS assay
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C=C(c1ccc(OC)c(O)c1)c1cc(OC)c(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL498271
- Molecule type: Small molecule
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.49
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.88

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: C=C(c1cc(OC)c(OC)c(OC)c1)c1ccc2c(c1)cc(CO)n2CC
- Properties:
- ChEMBL ID: CHEMBL5080680
- Molecule type: Unknown
- Molecular weight: 367.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.85
- LogP: 4.24
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
- Assay cell type: LM
- Target name: Alpha-1B adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H](c2ccc(F)c(F)c2)NC(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL328268
- Molecule type: Small molecule
- Molecular weight: 500.57
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 64.68
- LogP: 4.46
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)N(C)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL90606
- Molecule type: Small molecule
- Molecular weight: 500.57
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 64.68
- LogP: 4.46
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 8.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis C virus genotype 1b by cell-based replicon assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: C[C@H](O)C[C@H]1OC[C@@H](C2CCCCC2)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C1=O
- Properties:
- ChEMBL ID: CHEMBL3315113
- Molecule type: Small molecule
- Molecular weight: 447.6
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.07
- LogP: 4.3
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.66

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: O=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CC[C@H]1C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL3315099
- Molecule type: Small molecule
- Molecular weight: 369.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 5.19
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Frizzled-5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4847020
- Molecule type: Unknown
- Molecular weight: 1425.59
- Heavy atoms: 96
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 24
- TPSA: 642.86
- LogP: -9.17
- Rotatable bonds: 27
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.03

## 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
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: NC(=O)N1c2ccccc2C=Cc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL108
- Preferred name: CARBAMAZEPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 236.27
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 46.33
- LogP: 3.39
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c mouse assessed as pathological changes in kidney at 50 mg/kg, ip administered as single dose and measured after 24 hrs by H & E staining based analysis
- Assay organism: Mus musculus
- Assay tissue: Kidney
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCC[N+](C)(C)CC(=O)NCCCCCC.[Br-]
- Properties:
- ChEMBL ID: CHEMBL5276435
- Molecular weight: 575.59
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.63
- LogP: 2.96
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.14

## 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: C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCC[N+](C)(C)CC(=O)NCCCCCC.[Br-]
- Properties:
- ChEMBL ID: CHEMBL5276669
- Molecular weight: 589.62
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.63
- LogP: 3.35
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protection against H2O2 induced apoptosis in mouse RAW264.7 cells assessed as decrease in cleaved caspase-3 expression at 10 uM by Western blot analysis
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C\c1c(O)cc(O)cc1/C=C/c1ccc(O)cc1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL5565289
- Molecular weight: 390.4
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 122.38
- LogP: 3.44
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.26

## 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(/C=C/c2cc(O)cc(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL165
- Preferred name: RESVERATROL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 228.25
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 2.97
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0