jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Vasorelaxing activity in Wistar rat endothelium-denuded thoracic aorta ring assessed as reduction in 30 mM KCl-induced contraction after 15 mins
- Assay organism: Rattus norvegicus
- Assay tissue: Thoracic aorta
- Target name: Thoracic aorta
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c(CNC(=O)N(C)S(=O)(=O)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4171086
- Molecule type: Small molecule
- Molecular weight: 364.42
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.94
- LogP: 2.23
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 21300; units nM; pChEMBL 4.67

## Query Molecule B
- Canonical SMILES: Cc1ccc(OCc2ccccc2)c(C(C)NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4174744
- Molecule type: Small molecule
- Molecular weight: 458.97
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.5
- LogP: 4.98
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: In vitro inhibitory activity against sorbitol dehydrogenase (SD) from sheep liver; Not active
- Assay organism: Ovis aries
- Target name: Sorbitol dehydrogenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1
- Properties:
- ChEMBL ID: CHEMBL266497
- Preferred name: SORBINIL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 236.2
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 0.64
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.65

## 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; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL436
- Preferred name: TOLRESTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.35
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 3.56
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA
- Assay organism: Bacteria
- Target name: Bacterial urease
- Target type: PROTEIN COMPLEX
- Target organism: Bacteria

## Reference Molecule A
- Canonical SMILES: O=S(=O)(NN=C(c1ccccc1)c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2134580
- Molecule type: Small molecule
- Molecular weight: 336.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.53
- LogP: 3.42
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## 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=S(=O)(NN=C(c1ccccc1)c1ccccc1)c1cc(Cl)c(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4464561
- Molecule type: Unknown
- Molecular weight: 439.75
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.53
- LogP: 5.38
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.33

## 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: Antiviral activity against HCMV Davis
- Assay organism: Human betaherpesvirus 5
- Target name: Human betaherpesvirus 5
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 5

## Reference Molecule A
- Canonical SMILES: O=c1ccn(C/C=C/c2ccccc2)c(=O)n1Cc1cc(Cl)cc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL2337194
- Molecule type: Small molecule
- Molecular weight: 387.27
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 44
- LogP: 4.08
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: O=c1ccn(C/C=C/c2ccccc2)c(=O)n1Cc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2337197
- Molecule type: Small molecule
- Molecular weight: 368.44
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 44
- LogP: 3.92
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(Cl)c3ccc(=O)oc3nc2c1
- Properties:
- ChEMBL ID: CHEMBL489099
- Molecule type: Small molecule
- Molecular weight: 261.66
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.33
- LogP: 3
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.63

## 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 50120; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL43
- Preferred name: AMSACRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 393.47
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.32
- LogP: 4.51
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Vasodilating activity in rat aorta strip in presence of 1H-[1,2,4]oxadiazolo[4,3-a]quinoxalin-1-one (ODQ)
- Assay organism: Rattus norvegicus
- Assay tissue: Aorta
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)O2
- Properties:
- ChEMBL ID: CHEMBL360593
- Molecule type: Small molecule
- Molecular weight: 460.51
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 125.8
- LogP: 2.93
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 670; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: O=S(=O)(c1ccccc1)c1c(OCCCc2ccc(O)cc2)no[n+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL189804
- Molecule type: Small molecule
- Molecular weight: 376.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 116.57
- LogP: 1.86
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of EGFR L858R/T790M mutant in human H1975 cells assessed as reduction in autophosphorylation at Y1068 residue at 5 to 50 nM after 2 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1975
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL3353410
- Preferred name: OSIMERTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 499.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.55
- LogP: 4.51
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

## 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: C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1
- Properties:
- ChEMBL ID: CHEMBL4098072
- Molecule type: Small molecule
- Molecular weight: 475.55
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.93
- LogP: 5.88
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human recombinant Kelch-DC domain of Keap1 (321 to 609) expressed in HEK293T cells using [2H]dithiothreitol at 1 mM by NMR-HSQC analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: Kelch-like ECH-associated protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3C(F)(F)F)[nH]c2=O)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL2402206
- Molecule type: Small molecule
- Molecular weight: 497.52
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.99
- LogP: 3.97
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- 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: COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL2402207
- Molecule type: Small molecule
- Molecular weight: 498.58
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.8
- LogP: 4.46
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of [3H]GGPP incorporation into H-Ras-CVLL by Geranylgeranyl transferase type I
- Assay organism: Homo sapiens
- Target name: Geranylgeranyl transferase type I
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc(-c2cc(NCc3c[nH]cn3)ccc2C(=O)N[C@@H](CC(C)C)C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL27002
- Molecule type: Small molecule
- Molecular weight: 434.54
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 107.11
- LogP: 4.53
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)c1ccc(NCc2ccncc2)cc1-c1cccc2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL282814
- Molecule type: Small molecule
- Molecular weight: 467.57
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 91.32
- LogP: 5.74
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against Plasmodium berghei in Swiss mouse inoculated with parasite infected red blood cells assessed as reduction in parasitemia at 100 mg/kg/day, ip administered 4 hrs post infection on day 0, 1, 2 , 3 measured on day 4 post infection by giemsa staining based microscopic method
- Assay organism: Plasmodium berghei
- Target name: Plasmodium berghei
- Target type: ORGANISM
- Target organism: Plasmodium berghei

## Reference Molecule A
- Canonical SMILES: N=C(N=C(N)N)SCc1cccc(I)c1
- Properties:
- ChEMBL ID: CHEMBL3103778
- Molecule type: Small molecule
- Molecular weight: 334.19
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 88.25
- LogP: 1.73
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.11
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: N=C(N)NC(=N)SCc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL387262
- Molecule type: Small molecule
- Molecular weight: 276.29
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 85.75
- LogP: 2.36
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human KB cells
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN2C3[C@@H]4CC[C@@]35CCC[C@H]5[C@@]3(CCC(=O)O)[C@H]2[C@]1(O)CC[C@@]43C
- Properties:
- ChEMBL ID: CHEMBL563837
- Preferred name: DAPHOLDHAMINE A
- Molecule type: Small molecule
- Molecular weight: 359.51
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 60.77
- LogP: 3.28
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.81

## 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: COC(=O)c1c2ccoc3c-2c2c1C(=O)[C@]1(O)C[C@@]4(O)N(C[C@@H](CC3)[C@@]24C)C[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL552401
- Preferred name: DAPHOLDHAMINE C
- Molecule type: Small molecule
- Molecular weight: 411.45
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 100.21
- LogP: 1.96
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi Sylvio X-10 amastigotes infected in African green monkey Vero cells assessed as eradication of amastigotes after 5 days by Giemsa staining-based assay
- Assay organism: Trypanosoma cruzi
- Assay cell type: Vero
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: C=CCn1c(-c2ccc([N+](=O)[O-])cc2)cs\c1=N/N=C/C=C/c1ccc([N+](=O)[O-])s1
- Properties:
- ChEMBL ID: CHEMBL3260067
- Molecule type: Small molecule
- Molecular weight: 441.49
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 115.93
- LogP: 4.88
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8200; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: C=CCn1c(-c2ccccc2)cs/c1=N\N=C\c1ccc([N+](=O)[O-])s1
- Properties:
- ChEMBL ID: CHEMBL3260058
- Molecule type: Small molecule
- Molecular weight: 370.46
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 72.79
- LogP: 4.31
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Competitive inhibition of NOTUM in human HEK293S cells at 10 uM incubated for 30 mins followed by FP-biotin addition and measured after 10 mins by immunoblot analysis
- Assay organism: Homo sapiens
- Target name: Palmitoleoyl-protein carboxylesterase NOTUM
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1OCC(=O)Nc1ccc2cn(C(C)C)nc2c1
- Properties:
- ChEMBL ID: CHEMBL4539054
- Molecule type: Unknown
- Molecular weight: 323.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.15
- LogP: 3.94
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.77

## 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: O=C(O)CSc1ncnc2c(C3CC3)c(Cl)sc12
- Properties:
- ChEMBL ID: CHEMBL3774760
- Molecule type: Small molecule
- Molecular weight: 300.79
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.08
- LogP: 3.4
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human HAT1 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Histone acetyltransferase type B catalytic subunit
- 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 = 6.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 182.77; units nM; pChEMBL 6.74

## 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: 7.28
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Target name: Serine/threonine-protein kinase Nek4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccc(C(F)(F)F)cc3-c3ccc(Cl)cc3)CC2)cc1Oc1cnc2[nH]ccc2c1
- Properties:
- ChEMBL ID: CHEMBL4551344
- Preferred name: A-1210227
- Molecule type: Unknown
- Molecular weight: 904.37
- Heavy atoms: 63
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 172.03
- LogP: 8.88
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.07

## 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 % Control; relation =; value 100; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cn1cncc1[C@@](O)(COc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL4526341
- Preferred name: A-108
- Molecule type: Unknown
- Molecular weight: 504.47
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 104.09
- LogP: 5.04
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0