jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human PC3 cells assessed as decrease in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)N/N=C/c1cccc(Br)c1
- Properties:
- ChEMBL ID: CHEMBL4095897
- Molecule type: Small molecule
- Molecular weight: 543.78
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.53
- LogP: 6.09
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.2

## 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: O=C(N/N=C/c1ccc(F)cc1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
- Properties:
- ChEMBL ID: CHEMBL4082504
- Molecule type: Small molecule
- Molecular weight: 538.94
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 109.76
- LogP: 5.63
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to reduce the viral DNA in HBV infected primary duck hepatocytes to 50%
- Assay organism: Hepatitis B virus
- Assay cell type: Hepatocyte
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: [N-]=[N+]=NC(CI)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL3142421
- Molecule type: Small molecule
- Molecular weight: 423.17
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 153.31
- LogP: -0.04
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 11800; units nM; pChEMBL 4.93

## Query Molecule B
- Canonical SMILES: N#CNC(CBr)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL3142955
- Molecule type: Small molecule
- Molecular weight: 375.18
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 140.37
- LogP: -1.32
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDC25B (unknown origin)
- Assay organism: Homo sapiens
- Target name: M-phase inducer phosphatase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCSC1=CC(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL100206
- Molecule type: Small molecule
- Molecular weight: 262.29
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.44
- LogP: 2.16
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: CSC1=C(SC)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL4452484
- Molecule type: Unknown
- Molecular weight: 250.34
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 34.14
- LogP: 3
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of aurora A (unknown origin) in presence of [gamma-33P]-ATP
- Assay organism: Homo sapiens
- Target name: Aurora kinase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c2)n(C)n1
- Properties:
- ChEMBL ID: CHEMBL2409779
- Molecule type: Small molecule
- Molecular weight: 430.47
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.55
- LogP: 3.77
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2F)n(C)n1
- Properties:
- ChEMBL ID: CHEMBL2409778
- Molecule type: Small molecule
- Molecular weight: 449.45
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.44
- LogP: 3.3
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to sonicated calf thymus DNA by viscometric titrations
- Assay organism: Bos taurus
- Target name: Calf thymus DNA
- Target type: NUCLEIC-ACID
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cc(C(O)C2CCCCN2)c2cccc(C(F)(F)F)c2n1
- Properties:
- ChEMBL ID: CHEMBL344201
- Molecule type: Small molecule
- Molecular weight: 353.34
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 88.24
- LogP: 2.53
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.79

## 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: OC(c1cc(C(F)(F)F)nc2c(F)cccc12)C1CCCCN1
- Properties:
- ChEMBL ID: CHEMBL423376
- Molecule type: Small molecule
- Molecular weight: 328.31
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.15
- LogP: 3.57
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Escherichia coli N-acetyl-muramoyl-L-alanine amidase AmiD assessed as residual activity at 1 mM preincubated for 30 mins
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](O)[C@H]1O[C@H](C)C(=O)Nc1ccc(C(C)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1271680
- Molecule type: Small molecule
- Molecular weight: 392.41
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 123.19
- LogP: 0.22
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](O)[C@H]1O[C@H](C)C(=O)Nc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL1271732
- Molecule type: Small molecule
- Molecular weight: 418.37
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 106.12
- LogP: 1.04
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in tumor of human NCI-H460 cells xenografted in Crl:NU(NCr)-Foxn1 nu mouse at 40 mg/kg, ip measured at 3 hrs post injection by LC-MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Neoplasm
- Assay cell type: NCI-H460
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C=CC[C@H]1C[C@]2([C@H](C)Cc3cc(O)c(OC)cc3F)OCOC2=CC1=O
- Properties:
- ChEMBL ID: CHEMBL4468684
- Molecule type: Unknown
- Molecular weight: 362.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 3.51
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.78

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: C=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(F)c(OC)cc3F)OCOC2=CC1=O
- Properties:
- ChEMBL ID: CHEMBL4553192
- Molecule type: Unknown
- Molecular weight: 364.39
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 3.94
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against normal epithelial cells (unknown origin) incubated for 24 hrs by Alamar blue assay
- Assay organism: Not specified
- Assay cell type: Epithelial cell
- Target name: Epithelial cell
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: Clc1ccc2ncc(-c3cnc4ccccn34)nc2c1
- Properties:
- ChEMBL ID: CHEMBL5591575
- Molecular weight: 280.72
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.08
- LogP: 3.6
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19250; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: c1ccc(-c2ccn3c(-c4cnc5ccccc5n4)cnc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5592292
- Molecular weight: 323.36
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.97
- LogP: 4.01
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.32
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(OCC)C(=O)NCCCCNC(=O)P(=O)(OCC)OCC
- Properties:
- ChEMBL ID: CHEMBL2172749
- Molecule type: Small molecule
- Molecular weight: 416.35
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 129.26
- LogP: 3.72
- Rotatable bonds: 15
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9650; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCNC(=S)NCCc1ccc(NS(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4868770
- Molecule type: Unknown
- Molecular weight: 427.51
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 157.21
- LogP: 0.42
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(CN=C(S)Nc1ccccc1)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL1706148
- Molecule type: Small molecule
- Molecular weight: 300.43
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 40.52
- LogP: 3.08
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.51

## 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 EC50; relation >; value 92407; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccn2-c2cccnc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1385823
- Molecule type: Small molecule
- Molecular weight: 433.55
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.59
- LogP: 4.49
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human U87MG Cells 48 hrs by MTS assay
- 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: C=CC(=O)NC(c1ccccc1)C(C(=O)/C=C/c1cccc(O)c1)C(=O)/C=C/c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL4453479
- Molecule type: Unknown
- Molecular weight: 467.52
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.7
- LogP: 4.62
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 380; units nM; pChEMBL 6.42

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL140
- Preferred name: CURCUMIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.37
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HF6562 cells incubated for 9 to 12 days by IncuCyte zoom live-cell imaging analysis
- Assay organism: Homo sapiens
- Assay cell type: HF6562
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccccc2)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4168754
- Molecule type: Small molecule
- Molecular weight: 342.36
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 126.65
- LogP: 0.37
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.66; units nM; pChEMBL 9.18

## Query Molecule B
- Canonical SMILES: O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(NC2CCC2)c1
- Properties:
- ChEMBL ID: CHEMBL4542380
- Molecule type: Unknown
- Molecular weight: 380.49
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 77.49
- LogP: 2.19
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 7.2
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 246.36; units nM; pChEMBL 6.61

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rhesus monkey FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
- Assay organism: Macaca mulatta
- Assay cell type: CHO
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cn1cnc(-c2ccc([C@H]3C[C@@H]3C(=O)NCCF)cc2)c1Sc1ccc(Cl)cn1
- Properties:
- ChEMBL ID: CHEMBL2386564
- Molecule type: Small molecule
- Molecular weight: 430.94
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.81
- LogP: 4.48
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: CN(CCF)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn(C)c2Sc2ccc(Cl)cn2)cc1
- Properties:
- ChEMBL ID: CHEMBL2386565
- Molecule type: Small molecule
- Molecular weight: 444.96
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.02
- LogP: 4.82
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1n[nH]c2c1C(c1ccc(N(C)C)cc1)C(C(N)=O)=C(N)N2
- Properties:
- ChEMBL ID: CHEMBL4290578
- Molecule type: Small molecule
- Molecular weight: 312.38
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 113.06
- LogP: 1
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4180; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=C(N/C=N/c2cccnc2Cl)Nc2[nH]nc(C)c2C1c1ccc(N(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4278954
- Molecule type: Small molecule
- Molecular weight: 479.97
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 107.53
- LogP: 4.11
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of tetrodotoxin-resistant NaV1.8 in rat DRG neuron by electrophysiology
- Assay organism: Rattus norvegicus
- Target name: Sodium channel protein type 10 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccccc1N1CCCCC1)c1cncc(-c2ccc(Cl)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL1269990
- Molecule type: Small molecule
- Molecular weight: 405.93
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.23
- LogP: 5.32
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45; units nM; pChEMBL 7.35

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(NC(=O)c2cncc(-c3ccc(F)cc3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL1271415
- Molecule type: Small molecule
- Molecular weight: 320.37
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.99
- LogP: 4.76
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 6.68