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: Inhibition Assay: Enzymatic activity assay was performed in 96-well microtiter plates (Corning, catalog number #3686) using a total volume of 50 ul of an assay buffer composed of 50 mM HEPES pH 7.5, 10 mM MgCl2, 1.75 mM Na3VO4. Various concentrations of the test compound or vehicle controls were pre-incubated for one hour with 0.06 ug/ml of the human p38alfa (SAPKa) enzyme (obtained from University of Dundee). The reaction was started by addition of biotinylated ATF2 substrate and ATP in concentrations around their Km values (final concentration 0.62 uM and 60 uM respectively) and took place for one hour at 25 C. Addition of the detection reagents, streptavidin XL665 and anti-phosphoresidue antibody coupled to Europium cryptate, caused the juxtaposition of the cryptate and the XL665 fluorophore, resulting in fluorescence energy transfer (FRET). The FRET intensity depends on the amount of bounded cryptate antibody, which is proportional to the extent of substrate phosphorylation.
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCCC1
- Properties:
- ChEMBL ID: CHEMBL1800916
- Molecule type: Small molecule
- Molecular weight: 378.45
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 4.46
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.2; units nM; pChEMBL 8.92; comment 255894

## Query Molecule B
- Canonical SMILES: Cc1nnc(-c2ccc(C)c(-c3ccc4c(c3)NC(=O)C43CCCC3)c2)[nH]1
- Properties:
- ChEMBL ID: CHEMBL1911193
- Molecule type: Small molecule
- Molecular weight: 358.45
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.67
- LogP: 4.52
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 8.12
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: GTPase HRas
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc43)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL4473213
- Molecule type: Unknown
- Molecular weight: 528.63
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 107.09
- LogP: 5.56
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.31

## 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
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL598038
- Molecule type: Small molecule
- Molecular weight: 343.34
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 87.9
- LogP: 3.52
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant CYP1B1 (unknown origin) expressed in Escherichia coli DH5alphaF'Iq coexpressing human NADPH-P450 reductase using E2-d4 as substrate after 10 mins in presence of NADP+
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 1B1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1O)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2
- Properties:
- ChEMBL ID: CHEMBL4101296
- Molecule type: Small molecule
- Molecular weight: 302.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 3.62
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 28000; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL299613
- Preferred name: 2-METHOXYESTRADIOL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 302.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 3.62
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 4.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against Opioid receptor mu 1 expressed in CHO cells using [3H]DAMGO as radioligand
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(C(N)=O)ccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3
- Properties:
- ChEMBL ID: CHEMBL195285
- Molecule type: Small molecule
- Molecular weight: 384.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.86
- LogP: 1.56
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
- Properties:
- ChEMBL ID: CHEMBL19019
- Preferred name: NALTREXONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 341.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70
- LogP: 1.53
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 9.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Klebsiella pneumoniae assessed as inhibition of bacterial growth at 50 uM incubated for 24 hrs by microdilution method
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)N[C@H]2CCOC2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5396401
- Molecular weight: 321.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.09
- LogP: 1.16
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.63

## 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(/C=C/c1ccc(Cl)cc1)N[C@H]1CCOC1=O
- Properties:
- ChEMBL ID: CHEMBL5415271
- Molecular weight: 265.7
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 1.78
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human U87MG cells assessed as cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)O[C@H]2C[C@H](n3cc(F)c(=O)[nH]c3=O)O[C@@H]2CO)cc1
- Properties:
- ChEMBL ID: CHEMBL3793372
- Molecule type: Small molecule
- Molecular weight: 380.33
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.85
- LogP: 0.19
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 520; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
- Properties:
- ChEMBL ID: CHEMBL917
- Preferred name: FLOXURIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 246.19
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.55
- LogP: -1.68
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S1(=O)C=Cc2cc(-c3cc(Cl)cc(Cl)c3)cnc2O1
- Properties:
- ChEMBL ID: CHEMBL4786866
- Molecule type: Unknown
- Molecular weight: 328.18
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.26
- LogP: 3.75
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14000; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: O=S1(=O)C=Cc2cc(-c3ccc(C(F)(F)F)cc3)cnc2O1
- Properties:
- ChEMBL ID: CHEMBL4747405
- Molecule type: Unknown
- Molecular weight: 327.28
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.26
- LogP: 3.46
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of NSDHL gene expression in mouse Neuro2a cells by STRING analysis
- Assay organism: Mus musculus
- Assay cell type: N2a
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@@H]([C@@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL5179971
- Molecular weight: 1546.84
- Heavy atoms: 107
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 30
- TPSA: 540.58
- LogP: -1.04
- Rotatable bonds: 52
- Ring count: 5
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.03

## 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: CCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@@H]([C@@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL5196458
- Molecular weight: 1572.88
- Heavy atoms: 109
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 30
- TPSA: 540.58
- LogP: -0.49
- Rotatable bonds: 53
- Ring count: 5
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Wnt/beta-catenin signaling in human SW480 cells assessed as downregulation of c-Myc protein expression at 5 uM after 18 hrs by Western blot method
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc2nc(-c3cc(Cl)ccc3O)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL1944805
- Molecule type: Small molecule
- Molecular weight: 289.68
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.05
- LogP: 3.5
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Oc1ccc(Cl)cc1-c1nc2cc(C(F)(F)F)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4063414
- Molecule type: Small molecule
- Molecular weight: 312.68
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 48.91
- LogP: 4.61
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Increase in [3H]flunitrazepam binding to GABA-A receptor in mouse embryo cortical neurons
- Assay organism: Mus musculus
- Target name: GABA-A receptor; anion channel
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL210952
- Preferred name: ELTANOLONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 318.5
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 4.6
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1174.9; units nM; pChEMBL 5.93

## Query Molecule B
- Canonical SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL379949
- Molecule type: Small molecule
- Molecular weight: 304.47
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 4.21
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility of the compound in ethanol
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: O=C(NN=C(c1ccccc1)c1ccccc1)Nn1c(-c2ccccc2)nc2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL2262263
- Molecule type: Small molecule
- Molecular weight: 459.51
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.38
- LogP: 4.77
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.29

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

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text soluble

## Query Molecule B
- Canonical SMILES: CC12CCC(C/C1=N/NC(=O)Nn1c(-c3ccccc3)nc3ccccc3c1=O)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL2262262
- Molecule type: Small molecule
- Molecular weight: 429.52
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.38
- LogP: 4.52
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Potency towards NMDA receptor measured as inhibition of (+)-[3-3H]MK-801 binding from synaptic plasma membrane obtained from rat cortex
- Target name: Glutamate NMDA receptor
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@@H](CN)C(c1cccc(F)c1)c1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL293092
- Molecule type: Small molecule
- Molecular weight: 261.31
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 3.69
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 141; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: NCCC(c1cccc(F)c1)c1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL294852
- Molecule type: Small molecule
- Molecular weight: 247.29
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 3.45
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi Dm28c epimastigotes assessed as inhibition of parasite proliferation after 5 days by hemocytometer analysis
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: CCc1ccc(OC(C)/C(C)=N/NC(N)=S)cc1
- Properties:
- ChEMBL ID: CHEMBL3121916
- Molecule type: Small molecule
- Molecular weight: 265.38
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 59.64
- LogP: 2.23
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11600; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: C/C(=N\NC(N)=S)C(C)Oc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL3121899
- Molecule type: Small molecule
- Molecular weight: 255.32
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 59.64
- LogP: 1.8
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against HEK293 cells assessed as reduction in cell viability at 100 uM incubated for 24 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Cc2ccnc(Nc3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3)n2)cc1C
- Properties:
- ChEMBL ID: CHEMBL5542621
- Molecular weight: 440.5
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.11
- LogP: 4.78
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.45

## 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: O=C(O)c1cn(C2CC2)c2cc(Nc3nccc(Cc4ccc(F)cc4F)n3)ccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL5542137
- Molecular weight: 448.43
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.11
- LogP: 4.44
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards human Melanocortin 1 receptor (MC1R) using [125I]NDP-alpha-MSH as a radioligand in membranes of HEK 293 cells
- Assay cell type: HEK293
- Target name: Melanocyte-stimulating hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Cn2ccnc2)CC1)[C@H]1Cc2ccccc2CN1
- Properties:
- ChEMBL ID: CHEMBL423101
- Molecule type: Small molecule
- Molecular weight: 583.14
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 82.5
- LogP: 3.68
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
- Properties:
- ChEMBL ID: CHEMBL338594
- Molecule type: Small molecule
- Molecular weight: 596.15
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.85
- LogP: 2.8
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.92