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: Antimigratory activity against human MDA-MB-231 cells assessed as reduction in cell migration at 10 uM incubated for 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL23588
- Preferred name: FLUFENAMIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 281.23
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 4.15
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.89

## 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(O)c1ccc(F)cc1Nc1cccc(OCCc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL5422116
- Molecular weight: 351.38
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 4.89
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against Prostaglandin G/H synthase
- Target name: Cyclooxygenase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(CNc2nc(-c3cccnc3)nc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL119841
- Molecule type: Small molecule
- Molecular weight: 312.38
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.7
- LogP: 4.3
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50000; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: c1ccc(CNc2nc(-c3ccncc3)nc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL118462
- Molecule type: Small molecule
- Molecular weight: 312.38
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.7
- LogP: 4.3
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity for HeLa H1-JC.37 cells using MTS 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: COc1cc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2cc(OC)c(C(C)=O)c(C(C)=O)c2)cc(C(C)=O)c1C(C)=O
- Properties:
- ChEMBL ID: CHEMBL189892
- Molecule type: Small molecule
- Molecular weight: 576.65
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 155.02
- LogP: 3.94
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18000; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: CC(=O)c1cc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2cc(C(C)=O)c(C(C)=O)c(C(C)=O)c2)cc(C(C)=O)c1C(C)=O
- Properties:
- ChEMBL ID: CHEMBL191445
- Molecule type: Small molecule
- Molecular weight: 600.67
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 170.7
- LogP: 4.33
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antifungal activity against Madurella mycetomatis MM55 by XTT assay
- Assay organism: Madurella mycetomatis
- Target name: Madurella mycetomatis
- Target type: ORGANISM
- Target organism: Madurella mycetomatis

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2cc(-c3cnn(C)c3)c3nc(-c4ccc(F)cc4)cn3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL5618754
- Molecular weight: 391.45
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 54.49
- LogP: 2.69
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3800; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: CN1CCN(c2cc(-c3cccc4[nH]ccc34)c3nc(-c4ccccc4F)cn3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL5618602
- Molecular weight: 426.5
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.46
- LogP: 4.44
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in specific pathogen-free COPD-like lung inflammation BALB/c mouse model assessed as inhibition of white blood cells at 2 umol/kg/day, po for 35 days measured 24 hrs post last dose relative to vehicle-treated control
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(OC(=O)CCC(=O)OCCCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24
- Properties:
- ChEMBL ID: CHEMBL3342210
- Molecule type: Small molecule
- Molecular weight: 916.91
- Heavy atoms: 64
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 20
- TPSA: 294.6
- LogP: 1.14
- Rotatable bonds: 15
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.08

## 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(C)=CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C(OC(=O)CCC(=O)OCCCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)C(=O)C[C@]3(C)[C@H]3[C@@H](O)[C@H](OC(=O)CCC(=O)OCCCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)[C@]4(C(=O)O)OC[C@]32[C@@H]14
- Properties:
- ChEMBL ID: CHEMBL3342220
- Molecule type: Small molecule
- Molecular weight: 1299.26
- Heavy atoms: 90
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 28
- TPSA: 434.31
- LogP: 2.24
- Rotatable bonds: 27
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HEK293T/17 cells assessed as reduction in cell viability incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T/17
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1nc(-c2ccc(C(F)(F)F)c(F)c2)sc1CSc1ccc(/C=C/C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL5080884
- Molecule type: Unknown
- Molecular weight: 453.48
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.19
- LogP: 6.67
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.26

## 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: Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL38508
- Molecule type: Small molecule
- Molecular weight: 471.5
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.42
- LogP: 6.34
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT-116 cells assessed as cell growth inhibition measured after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CNC(=O)ONC(=O)CCCCCCC(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5285284
- Molecular weight: 739.78
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 204.25
- LogP: 4.64
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 113.1; units nM; pChEMBL 6.95

## Query Molecule B
- Canonical SMILES: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
- Properties:
- ChEMBL ID: CHEMBL837
- Preferred name: 7-ETHYL-10-HYDROXYCAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 392.41
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.65
- LogP: 2.35
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Ras association domain-containing protein 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)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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 6409.8; units nM; pChEMBL 5.19

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human ECA109 cells
- Assay organism: Homo sapiens
- Assay cell type: ECa-109
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(/C=C/S(=O)(=O)c4ccccc4)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL3218261
- Molecule type: Small molecule
- Molecular weight: 546.69
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.37
- LogP: 4.64
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2700; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(/C=C/S(=O)(=O)c4ccc(Br)cc4)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL3218263
- Molecule type: Small molecule
- Molecular weight: 625.59
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.37
- LogP: 5.4
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans assessed as induction of microbial cell killing at 25 to 250 nM/mL by polarizing microscopy
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL106
- Preferred name: FLUCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.65
- LogP: 0.74
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.75

## 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(CNC(=O)c1ccc2ccccc2n1)NCc1ccncc1
- Properties:
- ChEMBL ID: CHEMBL4465717
- Molecule type: Unknown
- Molecular weight: 320.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.98
- LogP: 1.68
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum FAC8
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
- Properties:
- ChEMBL ID: CHEMBL416956
- Preferred name: MEFLOQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 378.32
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.15
- LogP: 4.45
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 23; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
- Properties:
- ChEMBL ID: CHEMBL163
- Preferred name: RITONAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 720.96
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 145.78
- LogP: 5.91
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PDI in human bortezomib-resistant MM1.S cells assessed as induction of CHOP levels at 0.5 uM incubated for 8 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MM1.S
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCC/C=C1\C=C(C(F)(F)F)c2cc3c(cc21)OCO3
- Properties:
- ChEMBL ID: CHEMBL4762045
- Molecule type: Unknown
- Molecular weight: 324.34
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 18.46
- LogP: 5.73
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.64

## 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: FC(F)(F)C1=C/C(=C\CC2CCCCC2)c2cc3c(cc21)OCO3
- Properties:
- ChEMBL ID: CHEMBL4776543
- Molecule type: Unknown
- Molecular weight: 336.35
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 18.46
- LogP: 5.73
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MEK1/2 phosphorylation in human HT-29 cells pre-incubated with VH032 for 2 hrs followed by compound addition at 0.1 uM and further incubated for 8 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: Dual specificity mitogen-activated protein kinase kinase; MEK1/2
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCCNCCCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4787502
- Molecule type: Unknown
- Molecular weight: 1104.13
- Heavy atoms: 70
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 174.02
- LogP: 10.19
- Rotatable bonds: 27
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.02

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

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

## Query Molecule B
- Canonical SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCN(C)CCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4741845
- Molecule type: Unknown
- Molecular weight: 1090.1
- Heavy atoms: 69
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 165.23
- LogP: 9.75
- Rotatable bonds: 25
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at NOD2/TLR4 in human THP-1 cells assessed as reduction in MDP/LPS-induced TNF-alpha secretion at 20 uM preincubated for 1 hr followed by MDP/LPS stimulation and measured after 20 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Cn1c(CCNS(=O)(=O)c2ccccc2)nc2ccccc21)Nc1ccc2c(c1)CCC2
- Properties:
- ChEMBL ID: CHEMBL4792350
- Molecule type: Unknown
- Molecular weight: 474.59
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.09
- LogP: 3.68
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- 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: CN(C)c1cccc2c(S(=O)(=O)NCCc3nc4ccccc4n3CC(=O)Nc3ccc4c(c3)CCC4)cccc12
- Properties:
- ChEMBL ID: CHEMBL4791327
- Molecule type: Unknown
- Molecular weight: 567.72
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.33
- LogP: 4.9
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Oc1ccc2nc3ccccc3nc2c1
- Properties:
- ChEMBL ID: CHEMBL2071427
- Molecule type: Small molecule
- Molecular weight: 196.21
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.01
- LogP: 2.49
- Rotatable bonds: 0
- 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 = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)c1cccc2nc3ccccc3nc12
- Properties:
- ChEMBL ID: CHEMBL463686
- Preferred name: PHENAZINE-1-CARBOXYLIC ACID
- Molecule type: Small molecule
- Molecular weight: 224.22
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.08
- LogP: 2.48
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 1