jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Urease subunit alpha/Urease subunit beta
- Target type: PROTEIN COMPLEX
- Target organism: Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)

## Reference Molecule A
- Canonical SMILES: CC(=O)NO
- Properties:
- ChEMBL ID: CHEMBL734
- Preferred name: ACETOHYDROXAMIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 75.07
- Heavy atoms: 5
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: -0.49
- Rotatable bonds: 0
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 96000; units nM; pChEMBL 4.02

## Query Molecule B
- Canonical SMILES: O=c1[nH]nc(C(O)CNc2cccc(OCc3ccccc3)c2)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5573529
- Molecular weight: 326.36
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 103.03
- LogP: 1.82
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 5.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in rat assessed as lymphopenia
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@H](N)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL612
- Preferred name: DEXTROAMPHETAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 135.21
- Heavy atoms: 10
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 1.58
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.65

## 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: CC(C)NCC(O)COc1c(C(C)(C)C)cc(/C=C/c2ccccc2)cc1C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL3247569
- Molecule type: Small molecule
- Molecular weight: 423.64
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 6.19
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of biotinylated VEGF165 from human recombinant VEGFR1 by chemiluminescent assay
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2cc(=O)oc3cc(O)ccc23)NC(=O)[C@H](CCc2ccccc2)NC(=O)CC[C@@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL410408
- Molecule type: Small molecule
- Molecular weight: 963.01
- Heavy atoms: 69
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 13
- TPSA: 371.83
- LogP: -0.86
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19300; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL430206
- Molecule type: Protein
- Molecular weight: 2034.24
- Heavy atoms: 145
- Hydrogen bond donors: 28
- Hydrogen bond acceptors: 27
- TPSA: 784.71
- LogP: -3.97
- Rotatable bonds: 59
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus cereus NRRL 3711 at 40 ug/disk after 24 hr by disk diffusion method
- Assay organism: Bacillus cereus
- Target name: Bacillus cereus
- Target type: ORGANISM
- Target organism: Bacillus cereus

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC2=C(C1=O)C(c1ccc(C3C4=C(CCC(C)(C)C4=O)OC4=C3C(=O)C(C)(C)CC4)cc1)C1=C(CCC(C)(C)C1=O)O2
- Properties:
- ChEMBL ID: CHEMBL2234474
- Molecule type: Small molecule
- Molecular weight: 622.8
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 86.74
- LogP: 8.49
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.33

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(C2CC(=O)C3=C(C2)OC2=C(C(=O)CC(c4ccc(OC)c(OC)c4)C2)C3c2cccc(C3C4=C(CC(c5ccc(OC)c(OC)c5)CC4=O)OC4=C3C(=O)CC(c3ccc(OC)c(OC)c3)C4)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2234473
- Molecule type: Unknown
- Molecular weight: 1055.19
- Heavy atoms: 78
- Hydrogen bond acceptors: 14
- TPSA: 160.58
- LogP: 11.59
- Rotatable bonds: 14
- Ring count: 11
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Kinase Assay: Inhibition of kinase activity of Mnk1 and Mnk2a was assessed with the same assay system, using pre-activated GST-Mnk1 or GST-Mnk2a, respectively. The kinase reaction contains 30 μM substrate peptide, 20 μM ATP, 60 nM ligand and one of either 25 nM pre-activated Mnk1 or 2.5 nM pre-activated Mnk2a. The reaction buffer conditions are 16 mM HEPES/KOH pH 7.4, 8 mM MgCl2, 0.4 mM DTT, 0.08% (w/v) bovine serum albumin (BSA, Sigma, Germany, cat. no. A3059), 0.01% (w/v) Pluronic F127 (Sigma, Germany, cat. no. P2443), 3% (v/v) DMSO (Applichem, Germany, cat. no. A3006). The kinase reaction is at 30° C. for 40 min. The kinase reaction is terminated by addition of 0.67 reaction volumes of 1 μM antibody in 20 mM HEPES/KOH pH 7.4, 50 mM ethylenediaminetetraacetic acid, disodium salt (EDTA, Sigma, Germany, cat. no. E5134), 0.5 mM DTT, 0.05% (w/v) polyoxyethylene-sorbitan monolaureate (Tween 20, Sigma, Germany, cat. no. P7949). After 1 h equilibration time at room temperature, samples are subjected to fluorescence polarization measurement. The fluorescence polarization readout was generated on an Analyst AD multimode reader (Molecular Devices, Sunnyvale, Calif., USA) equipped with a DLRP650 dichroic mirror (Omega Opticals, Brattleboro, Vt., USA, cat. no. XF2035), a 630AF50 band pass filter (Omega Opticals, Brattleboro, Vt., USA, cat. no. XF1069) on the excitation and a 695AF55 band pass filter on the emission side (Omega Opticals, Brattleboro, Vt., USA, cat. no. XF3076).
- Assay organism: Homo sapiens
- Target name: MAP kinase-interacting serine/threonine-protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
- Properties:
- ChEMBL ID: CHEMBL3632739
- Molecule type: Small molecule
- Molecular weight: 375.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 73.34
- LogP: 4.46
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60; units nM; pChEMBL 7.22; comment 214015

## Query Molecule B
- Canonical SMILES: Fc1ccc(Nc2ncnc3sc4c(c23)CCNC4)c(OC2CCOCC2)c1
- Properties:
- ChEMBL ID: CHEMBL3659489
- Molecule type: Small molecule
- Molecular weight: 400.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 68.3
- LogP: 3.78
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Beta-mannosidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(O/N=C2\OC(CO)C(O)C(O)C2O)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL62534
- Molecule type: Small molecule
- Molecular weight: 359.25
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 198.02
- LogP: -1.33
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: O=C1O[C@H](C(O)CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL610071
- Molecule type: Small molecule
- Molecular weight: 178.14
- Heavy atoms: 12
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.22
- LogP: -3.01
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plasma kallikrein (h PK), thrombin and factor Xa were determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem., 40, 3091-3099 (1997)), using a microplate reader (Multiscan Ascent, Thermo Scientific) at 405 nm. The reactions to determine the inhibition of human plasmin and human plasma kallikrein were carried out at 25° C. in 200 μl 50 mM Tris×HCl buffer pH 8 (containing 0.15 M NaCl, 2% ethanol and inhibitor in appropriate concentrations) and 25 μl substrate solution. Reactions were started by addition of 50 μl of enzyme solution.
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Plasma kallikrein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)CNC(=O)CN3CCN(CC3)CC(=O)NCc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
- Properties:
- ChEMBL ID: CHEMBL2016867
- Molecule type: Small molecule
- Molecular weight: 822.01
- Heavy atoms: 59
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 218.92
- LogP: 0.91
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 493; units nM; pChEMBL 6.31; comment 276678

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)OC/C=C\COc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
- Properties:
- ChEMBL ID: CHEMBL3666823
- Molecule type: Small molecule
- Molecular weight: 681.82
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 172.7
- LogP: 3.37
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 8.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HIV1 reverse transcriptase K103N mutant at 400uM
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1c(O)nc(Sc2ccccc2)nc1Cc1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL208918
- Molecule type: Small molecule
- Molecular weight: 377.3
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.01
- LogP: 5.54
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.61

## 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: Cc1c(O)nc(Sc2ccc(C#N)cc2)nc1Cc1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL379190
- Molecule type: Small molecule
- Molecular weight: 402.31
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.8
- LogP: 5.41
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to DNA (unknown origin) at 100 uM after 2 hrs by UV-Vis absorption spectroscopic analysis
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC[C@]1(C)C=Cc2c(c(C)cc3c2[nH]c2ccccc23)O1
- Properties:
- ChEMBL ID: CHEMBL2402943
- Molecule type: Small molecule
- Molecular weight: 331.46
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 25.02
- LogP: 6.54
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.54

## 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: COc1ccc2c(c1)[nH]c1c3c(c(C)cc12)O[C@](C)(CCC=C(C)C)C=C3
- Properties:
- ChEMBL ID: CHEMBL2323764
- Molecule type: Small molecule
- Molecular weight: 361.49
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 34.25
- LogP: 6.55
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of STAT3 promoter activity in human ER negative MDA-MB-231 cells after 24 hrs by dual luciferase reporter assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: Signal transducer and activator of transcription 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCOc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
- Properties:
- ChEMBL ID: CHEMBL2326743
- Molecule type: Small molecule
- Molecular weight: 370.19
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 107.49
- LogP: 3.49
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.6

## 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(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1448
- Preferred name: NICLOSAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 327.12
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.47
- LogP: 3.86
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human DLD-1 cells assessed as reduction in cell viability incubated for 24 hrs by Cell Titer-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: DLD-1
- Target name: DLD-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
- Properties:
- ChEMBL ID: CHEMBL1614701
- Preferred name: SELUMETINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 457.69
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 88.41
- LogP: 3.53
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1250; units nM; pChEMBL 5.9

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
- Properties:
- ChEMBL ID: CHEMBL2103875
- Preferred name: TRAMETINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 615.4
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 107.13
- LogP: 3.94
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of C-terminal His6-FLAG-tagged human recombinant HDAC2 (1 to 488 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ncc(-c2cc(OCCCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL5592140
- Molecular weight: 710.76
- Heavy atoms: 51
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 158.42
- LogP: 6.93
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 84.5; units nM; pChEMBL 7.07

## Query Molecule B
- Canonical SMILES: COc1ncc(-c2cc(OCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL5569425
- Molecular weight: 676.75
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 158.42
- LogP: 6.64
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: VEGFR2: Adult human umbilical vein endothelial cells (HUVEC) (Cat# CC-2519, Lonza) were seeded into clear-bottom, TC treated 12 well plates (Cat #665180, Greiner Bio-One) in EGM-2 (Cat# CC-3162, Lonza) at 180,000 cells/well (volume 1 mL), and the plates incubated at 37° C. and 5% CO2 for 6 hours. The media was replaced with EBM-2 (Cat # CC-3156, Lonza)+0.1% BSA (Cat# A8412, Sigma) and cells incubated for a further period (overnight at 37° C. and 5% CO2).96 well Maxisorp immuno plates (Cat #439454, Nunc) were coated with 100 Î¼L of Total VEGFR2 capture antibody (Part #841434, Human Total VEGFR2/FLT4 ELISA Kit, Cat # DYC1780, R&D Systems), or Phospho VEGFR2 Capture antibody (Part #841419, Human Phospho VEGFR2/FLT4 ELISA Kit, Cat# DYC1766, R&D Systems). The plates were covered and incubated at room temperature overnight. The coating antibody was flicked out and the plates washed three times with Wash Buffer (Phosphate buffered saline (137 mM NaCl, 2.7 nM KCl, 8.1 nM Na2HPO4, 1.5 mL KH2PO4, pH 7.2-7.4), 0.05% Tween 20). 300 uL of blocking buffer (5% v/v Tween 20, 5% w/v sucrose in PBS) was then added to wells and plate incubated for 2 hours at room temperature.
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C(N)=O)c1ccccc1CCc1nc(Nc2cnn(C3CCN(C)CC3)c2)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL3970712
- Molecule type: Small molecule
- Molecular weight: 468.01
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.96
- LogP: 3.71
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 138; units nM; pChEMBL 6.86; comment 358620

## Query Molecule B
- Canonical SMILES: CN1CCC(c2ccc(Nc3ncc(Cl)c(CCc4ccccc4C4(C(N)=O)CC4)n3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3893200
- Molecule type: Small molecule
- Molecular weight: 490.05
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.14
- LogP: 4.98
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.05