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: Antiviral activity against HTLV-1 infected in PBMC cells cocultured with irradiated HTLV-1 positive MT2 cells assessed as decrease in proximal load by RT-PCR
- Assay organism: Human T-cell leukemia virus type I
- Assay cell type: PBMC
- Target name: Human T-cell leukemia virus type I
- Target type: ORGANISM
- Target organism: Human T-cell leukemia virus type I

## Reference Molecule A
- Canonical SMILES: O=C([O-])c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O.[Na+]
- Properties:
- ChEMBL ID: CHEMBL100082
- Molecule type: Small molecule
- Molecular weight: 345.29
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.71
- LogP: -1.11
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## 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)C(=O)CC(=O)c1cccc(Cc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL19464
- Molecule type: Small molecule
- Molecular weight: 282.3
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 71.44
- LogP: 2.5
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Hec1 in human HeLa cell extract by affinity pulldown assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Kinetochore protein NDC80 homolog
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2csc(NS(=O)(=O)c3ccccc3)n2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL511969
- Molecule type: Small molecule
- Molecular weight: 344.46
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.06
- LogP: 4.23
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.77

## 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(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL470370
- Molecule type: Small molecule
- Molecular weight: 322.43
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.99
- LogP: 4.99
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Flt3 activity in human MV 3:11 cells by phosphotyrosine cell-based ELISA
- Assay organism: Homo sapiens
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)cc1
- Properties:
- ChEMBL ID: CHEMBL1093100
- Molecule type: Small molecule
- Molecular weight: 321.41
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 93.61
- LogP: 3.74
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39600; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccccc3)c12
- Properties:
- ChEMBL ID: CHEMBL1093099
- Molecule type: Small molecule
- Molecular weight: 307.38
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 93.61
- LogP: 3.43
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against WNV infected in human Huh-7 cells assessed as inhibition of viral infection measured 24 hrs post infection by immunofluorescent assay
- Assay organism: West Nile virus
- Assay cell type: Huh-7
- Target name: West Nile virus
- Target type: ORGANISM
- Target organism: West Nile virus

## Reference Molecule A
- Canonical SMILES: Oc1c(O)c(O)c2c(=S)cc(-c3ccccc3)oc2c1-c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5203342
- Molecular weight: 380.4
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 73.83
- LogP: 5.75
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

## 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: O=c1cc(-c2ccc(Nc3ccc(Br)cc3)cc2)oc2cc(O)c(O)c(O)c12
- Properties:
- ChEMBL ID: CHEMBL5204845
- Molecular weight: 440.25
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 102.93
- LogP: 5.08
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCV1b con1 NS3/4A protease after 20 mins by FRET-based assay
- Assay organism: Hepatitis C virus
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)NCCN(CC)CC)C(C)(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
- Properties:
- ChEMBL ID: CHEMBL566124
- Molecule type: Small molecule
- Molecular weight: 764.82
- Heavy atoms: 55
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 141.78
- LogP: 4.72
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)B(O)O
- Properties:
- ChEMBL ID: CHEMBL568754
- Molecule type: Small molecule
- Molecular weight: 614.55
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 157.74
- LogP: 2.88
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antitrypanosomal activity against bloodstream form of trypanosoma brucei brucei 427 assessed as reduction in parasitic growth after 72 hrs by resazurin staining based fluorescence assay
- Assay organism: Trypanosoma brucei brucei
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: Cn1cnc2c(N)nc(CCc3ccccc3)nc21
- Properties:
- ChEMBL ID: CHEMBL4797185
- Molecule type: Unknown
- Molecular weight: 253.31
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.62
- LogP: 1.73
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.77

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1cc(OCc2ccccc2)nc(N)n1
- Properties:
- ChEMBL ID: CHEMBL121445
- Molecule type: Small molecule
- Molecular weight: 216.24
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.05
- LogP: 1.22
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans ATCC SC5314 infected in mouse assessed as disappearance of nuclear aggregation phenomenon administered intraperitoneally on day 2,4,6,8 and 10 and measured after 12 days by H and E/GMS staining based analysis
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CC1CCN(C(=O)c2ccc(C(=O)NC(C)C(=O)Nc3ccncc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5415744
- Molecular weight: 394.48
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.4
- LogP: 2.71
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.82

## 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: COC(=O)c1ccc(C(=O)NCC(=O)Nc2ccncc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5430042
- Molecular weight: 313.31
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.39
- LogP: 1.24
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human metabotropic glutamate receptor 7 expressed in HEK293 cells assessed as inhibition of glutamate-induced Ca2+ internalization after 1 hr by fluo-4-AM dye based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Metabotropic glutamate receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O[C@H]1CC[C@H](Nc2ccc(-c3ccn4c(CC(F)(F)F)nnc4c3Cl)cc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL4075762
- Molecule type: Small molecule
- Molecular weight: 459.3
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.45
- LogP: 5.52
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.54

## 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: Fc1cc(-c2ccn3c(CC4CC4)nnc3c2Cl)ccc1NC1CC1
- Properties:
- ChEMBL ID: CHEMBL4089416
- Molecule type: Small molecule
- Molecular weight: 356.83
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.22
- LogP: 4.72
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at androgen receptor F876L/T877A mutant in human PC-3 cells assessed as inhibition of transcriptional activity measured after 24 hrs by luminescence based microplate reader assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(-n2ccc(CC(=O)Nc3ccc(F)nc3)n2)cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5203294
- Molecular weight: 389.31
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.6
- LogP: 3.48
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1120; units nM; pChEMBL 5.95

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(-n2ccc(CC(=O)Nc3ccc(F)nc3)n2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5201101
- Molecular weight: 355.76
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.6
- LogP: 3.11
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human DHFR assessed as depletion of NADPH after 30 secs shaking by spectrophotometry
- Assay organism: Homo sapiens
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1nc2ccc(Br)cn2cc1Cc1cccc(Oc2nc(Cl)c(Cl)cc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3218935
- Molecule type: Small molecule
- Molecular weight: 511.59
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.49
- LogP: 6.2
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2730; units nM; pChEMBL 5.56

## 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: 0.09

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of tracer 236 binding to recombinant human GST-tagged full length FAK expressed in baculovirus expression system incubated for 1 hr by Lanthascreen TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CONC(=O)c1ccccc1Nc1cc(Nc2cnn3c2C(O)CCC3)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL4758042
- Molecule type: Unknown
- Molecular weight: 428.88
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 113.33
- LogP: 3.54
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: CONC(=O)c1ccccc1Nc1cc(Nc2cnn3c2OCCC3)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL4742859
- Molecule type: Unknown
- Molecular weight: 414.85
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 102.33
- LogP: 3.49
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 9.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards bovine Alpha-1A adrenergic receptor
- Target name: Alpha-1A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CCn2c(=O)c3c(-c4ccccc4)csc3n(C)c2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL14213
- Molecule type: Small molecule
- Molecular weight: 476.6
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 59.71
- LogP: 3.26
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.44; units nM; pChEMBL 9.36

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCn2c(=O)[nH]c3scc(-c4cccc(C)c4)c3c2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL13856
- Preferred name: A-123189
- Molecule type: Small molecule
- Molecular weight: 476.6
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 70.57
- LogP: 3.56
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 9.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human PR3 using N-EY-FRET as substrate after 20 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Myeloblastin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3359764
- Molecule type: Small molecule
- Molecular weight: 877.95
- Heavy atoms: 62
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 13
- TPSA: 398.7
- LogP: -3.06
- Rotatable bonds: 28
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1N)C(C)C)C(=O)C[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL3359767
- Molecule type: Small molecule
- Molecular weight: 1212.29
- Heavy atoms: 86
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 19
- TPSA: 559.58
- LogP: -2.34
- Rotatable bonds: 39
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
- Assay organism: Rattus norvegicus
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)Nc1ccc(C/N=C(\S)NCc2ccc(I)cc2)cc1F
- Properties:
- ChEMBL ID: CHEMBL197350
- Molecule type: Small molecule
- Molecular weight: 493.37
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 70.56
- LogP: 3.38
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 630; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: COC(=O)c1cc(C/N=C(\S)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL198086
- Molecule type: Small molecule
- Molecular weight: 463.63
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.86
- LogP: 3.72
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in mouse assessed as induction of motor impairment at 300 mg/kg, ip measured at 0.5 hrs post dose by rotarod method
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1/C=C/C(=O)NC(C)CO
- Properties:
- ChEMBL ID: CHEMBL3884503
- Molecule type: Small molecule
- Molecular weight: 219.28
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 1.51
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.75

## 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: Cc1ccc(/C=C/C(=O)NC(C)CO)cc1
- Properties:
- ChEMBL ID: CHEMBL3885481
- Molecule type: Small molecule
- Molecular weight: 219.28
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 1.51
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1