jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human LNCAP cells after 48 hrs by MTT assay in absence of 10% FBS
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1)c1csc(-c2cn(Cc3ccc(Cl)cc3)c3ccccc23)n1
- Properties:
- ChEMBL ID: CHEMBL3618278
- Molecule type: Small molecule
- Molecular weight: 443.96
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.92
- LogP: 6.72
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 64070; units nM; pChEMBL 4.19

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=O)c2csc(-c3c[nH]c4ccc(F)cc34)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3618276
- Molecule type: Small molecule
- Molecular weight: 367.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.01
- LogP: 4.69
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 4.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human DDAH1 expressed using SMTC as substrate assessed as inhibition constant measured after 5 mins
- Assay organism: Homo sapiens
- Target name: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCC(=N)NCCC[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL106820
- Molecule type: Small molecule
- Molecular weight: 199.25
- Heavy atoms: 14
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 99.2
- LogP: 0.32
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.21

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

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

## Query Molecule B
- Canonical SMILES: CCCCC(=N)NCCC[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1234051
- Molecule type: Small molecule
- Molecular weight: 215.3
- Heavy atoms: 15
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 99.2
- LogP: 0.94
- Rotatable bonds: 8
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of oxidative stress in human U87MG cells assessed as increase in reactive oxygens species generation at 500 uM after 1 hr by H2DCFDA dye based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: U-87 MG
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccccc1-c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL2349386
- Preferred name: 2-(2'-HYDROXYPHENYL)-1H-INDOLE
- Molecule type: Small molecule
- Molecular weight: 209.25
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 36.02
- LogP: 3.54
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## 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: c1ccc(-c2cc3ccccc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL75756
- Preferred name: 2-PHENYL-1H-INDOLE
- Molecule type: Small molecule
- Molecular weight: 193.25
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 0
- TPSA: 15.79
- LogP: 3.83
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Affinity for Dopamine receptor D2
- Assay organism: Rattus norvegicus
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL54
- Preferred name: HALOPERIDOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 375.87
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.2; units nM; pChEMBL 9.7

## Query Molecule B
- Canonical SMILES: CN1CCc2cccc3c2c(cn3-c2ccc(F)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL176476
- Molecule type: Small molecule
- Molecular weight: 280.35
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 8.17
- LogP: 3.76
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 7.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human MMP-8 assessed as inhibition constant using AcProLeuGly-S-LeuLeuGlyOEt as substrate by spectrophotometer analysis
- Assay organism: Homo sapiens
- Target name: Neutrophil collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CN(CC1c2ccccc2C=Cc2ccccc21)C(=O)NS(=O)(=O)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5184569
- Molecular weight: 480.52
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 103.78
- LogP: 3.93
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: CC(NC(=O)C(Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1nnc(S)s1
- Properties:
- ChEMBL ID: CHEMBL313776
- Molecule type: Small molecule
- Molecular weight: 552.64
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 159.25
- LogP: 1.71
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDGFRA (unknown origin) autophosphorylation using [gamma32P]ATP measured after 30 mins by acrylamide gel electrophoresis
- Assay organism: Homo sapiens
- Target name: Platelet-derived growth factor receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL2103851
- Preferred name: AMUVATINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 447.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75.89
- LogP: 3.3
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 27163; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: COc1cc2[nH]c3ncnc(N4CCN(C(=S)NCc5ccc6c(c5)OCO6)CC4)c3c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL3914378
- Molecule type: Small molecule
- Molecular weight: 506.59
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 97
- LogP: 3.05
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of DNA cleavage in supercoiled pGL2 DNA assessed as open circular DNA form-2 under hypoxic condition with NADPH:cytochrome P450 enzyme system at 5 to 25 uM after 16 hrs by agarose gel electrophoresis
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: O=C(c1cccs1)c1c(C(F)(F)F)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL241543
- Molecule type: Small molecule
- Molecular weight: 374.73
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 70.95
- LogP: 3.07
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.39

## 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(c1cccs1)c1c(C(F)(F)F)nc2ccc(Cl)cc2[n+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL1095851
- Molecule type: Small molecule
- Molecular weight: 358.73
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.9
- LogP: 3.83
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI50
- Label type: binary
- Binary semantics: activity
- Assay description: Antitrypanosomal activity against epimastigote stage of Trypanosoma cruzi Y assessed as parasite growth inhibition after 5 days by spectrophotometric analysis
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL520183
- Molecule type: Small molecule
- Molecular weight: 325.33
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 97.67
- LogP: 1.29
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.44

## 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 GI50; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(N/N=C/c1ccc2c(c1)no[n+]2[O-])c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL490654
- Molecule type: Small molecule
- Molecular weight: 298.26
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.66
- LogP: 0.93
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of c-kit
- Target name: Mast/stem cell growth factor receptor Kit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ncc(NC(=O)c2c(Cl)ccc3c(Nc4cccc(C(F)(F)F)c4)noc23)cn1
- Properties:
- ChEMBL ID: CHEMBL488985
- Molecule type: Small molecule
- Molecular weight: 490.83
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 122.04
- LogP: 5.24
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: Nc1ccc(NC(=O)c2c(Cl)ccc3c(Nc4cccc(C(F)(F)F)c4)noc23)cn1
- Properties:
- ChEMBL ID: CHEMBL523816
- Molecule type: Small molecule
- Molecular weight: 447.8
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 106.07
- LogP: 5.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo of inhibition of TNFalpha-induced up-regulation of MCP-1 expression in TNBS-induced colitis Sprague-Dawley rat model at 25 mg/kg/day, po administered on day of TNBS administration and on four consecutive days measured on day 6 by Western blot method
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cl.O=C1/C(=C/c2ccncc2)Cc2c(O)cccc21
- Properties:
- ChEMBL ID: CHEMBL4128990
- Molecule type: Small molecule
- Molecular weight: 273.72
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.19
- LogP: 3.03
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.81

## 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: Cl.O=C1/C(=C/c2ccncc2)Cc2ccc(O)cc21
- Properties:
- ChEMBL ID: CHEMBL4130207
- Molecule type: Small molecule
- Molecular weight: 273.72
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.19
- LogP: 3.03
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of inner membrane permeabilization in Escherichia coli ATCC 43837 assessed as increase in ONPG release at 1 to 2 times of MIC by ONPG dye based assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCC(=O)NC(Cc1cn(CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)CC)nn1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL4445466
- Molecule type: Unknown
- Molecular weight: 2780.67
- Heavy atoms: 196
- Hydrogen bond donors: 36
- Hydrogen bond acceptors: 34
- TPSA: 1025.43
- LogP: -0.9
- Rotatable bonds: 107
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.02

## 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: CCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL4463807
- Molecule type: Unknown
- Molecular weight: 1335.83
- Heavy atoms: 94
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 15
- TPSA: 468.26
- LogP: 2
- Rotatable bonds: 53
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate preincubated for 15 mins before substrate addition by luciferase-based luminescence assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3327012
- Molecule type: Small molecule
- Molecular weight: 422.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 132.98
- LogP: 2.79
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 63.1; units nM; pChEMBL 7.2

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1
- Properties:
- ChEMBL ID: CHEMBL1234354
- Preferred name: PF-04691502
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 425.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 125.38
- LogP: 2.25
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 8.08
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Cortical neurone
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@](C)(C(=O)O)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3905530
- Molecule type: Small molecule
- Molecular weight: 1131.27
- Heavy atoms: 79
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 23
- TPSA: 377.04
- LogP: -0.73
- Rotatable bonds: 12
- Ring count: 9
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.07

## 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: CC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@](C)(CO)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3930281
- Molecule type: Small molecule
- Molecular weight: 1263.43
- Heavy atoms: 88
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 27
- TPSA: 418.89
- LogP: -1.97
- Rotatable bonds: 14
- Ring count: 10
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Trypanosoma cruzi Tulahuen 2 infected Swiss mouse model of Chagas disease at 100 mg/kg, po
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: [O-][n+]1onc2cc(/C=C/Sc3ccccc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL241622
- Molecule type: Small molecule
- Molecular weight: 270.31
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.97
- LogP: 3.22
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## 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: O=S(=O)(/C=C/c1ccc2c(c1)no[n+]2[O-])c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL238429
- Molecule type: Small molecule
- Molecular weight: 302.31
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 87.11
- LogP: 1.91
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat urotensin2 receptor assessed as inhibition of urotensin2-stimulated Ca2+ mobilization by cell-based assay
- Assay organism: Rattus norvegicus
- Target name: Urotensin-2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc(Br)c(CNc2ccc(C(F)(F)F)c(O[C@H]3CCN(C)C3)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2348511
- Molecule type: Small molecule
- Molecular weight: 489.33
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 42.96
- LogP: 5.18
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3900; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: COc1cc(Br)c(S(=O)(=O)Cc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2348502
- Molecule type: Small molecule
- Molecular weight: 504.83
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.07
- LogP: 4.18
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.7