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: Antibacterial activity against Escherichia coli ATCC 25922 at 1:8 dilution incubated for 24 hrs by by disc diffusion method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)[BH2-][N+](C)(C)C.I
- Properties:
- ChEMBL ID: CHEMBL4760554
- Molecule type: Unknown
- Molecular weight: 469.37
- Heavy atoms: 25
- LogP: 5.87
- Rotatable bonds: 17
- Ring count: 0
- Formal charge: 1
- Fraction Csp3: 1
- QED: 0.14

## 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: CCCCCCCCCCCCCCCC[N+](C)(C)[BH2-][N+](C)(C)Cc1ccccc1.I
- Properties:
- ChEMBL ID: CHEMBL4778281
- Molecule type: Unknown
- Molecular weight: 545.47
- Heavy atoms: 31
- LogP: 7.44
- Rotatable bonds: 19
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.78
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of COX2 at 10 uM by scintillation proximity assay
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1cccc(O)c1O
- Properties:
- ChEMBL ID: CHEMBL307145
- Preferred name: PYROGALLOL
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 126.11
- Heavy atoms: 9
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.45

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

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

## Query Molecule B
- Canonical SMILES: O=C/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL293492
- Preferred name: CINNAMALDEHYDE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 132.16
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 1.9
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## 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: Antiproliferative activity against human HL60 cells after 72 hrs by WST8 assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL483158
- Preferred name: ALISERTIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 518.93
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.93
- LogP: 5.75
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 74; units nM; pChEMBL 7.13

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human SKGT4 cells assessed as cell viability at 1 to 100 uM up to 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SKGT4
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](Nc5ccc([N+](=O)[O-])c6c5NON6)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL2205740
- Molecule type: Small molecule
- Molecular weight: 556.7
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 145.99
- LogP: 6.19
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-toxic

## Query Molecule B
- Canonical SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](Nc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL6067662
- Molecular weight: 554.69
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 151.62
- LogP: 6.04
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human LNCAP cells assessed as reduction in cell viability at 10 uM incubated for 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1Cc1ccc(C(=O)Nc2ccccc2N)cc1
- Properties:
- ChEMBL ID: CHEMBL5176010
- Molecular weight: 537.57
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.46
- LogP: 5.32
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.34

## 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: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(=O)Nc2ccccc2N)cc1
- Properties:
- ChEMBL ID: CHEMBL5180580
- Molecular weight: 523.54
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.46
- LogP: 5.33
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ovine COX1 by measuring PGE2
- Assay organism: Ovis aries
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Ovis aries

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)CCC(c1ccc(OC)c(OC)c1OC)=C2
- Properties:
- ChEMBL ID: CHEMBL229957
- Molecule type: Small molecule
- Molecular weight: 326.39
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.92
- LogP: 4.21
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)CCC(c1ccc(OC)c(OC)c1)=C2
- Properties:
- ChEMBL ID: CHEMBL229955
- Molecule type: Small molecule
- Molecular weight: 296.37
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 27.69
- LogP: 4.2
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: MMP-2: 90 μL (5 ng) of human MMP-2 (Calbiochem #444213) was mixed with 10 μL of 10 mM APMA, and activated by reacting at 37° C. for 1 hour. 10 μL of the resultant enzyme solution was diluted to 90 μL with an assay buffer A. The mixture was added to 90 μL of a 20 μM fluorescent substrate (MOCAc((7-methoxycoumarin-4-yl)acetyl)-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2, Peptide Institute Inc., #3163-v) (SEQ ID NO: 3) prepared with an assay buffer B, and reacted at 37° C. for 5 hours. Enzyme activity was then determined by measuring with a fluorescence intensity meter (Labsystems, Fluoroskan Ascent) at an excitation wavelength of 320 nm and a measurement wavelength of 405 nm.From the enzyme activity in the presence or the absence of the test substance, the inhibition rate was determined, and the 50% inhibitiory concentration (IC50) of the test substance was calculated.
- Assay organism: Homo sapiens
- Target name: 72 kDa type IV collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccn(CC2(c3ccc(Cc4ccc(F)cc4)cc3)NC(=O)NC2=O)c1=O
- Properties:
- ChEMBL ID: CHEMBL5771219
- Molecular weight: 405.43
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 80.2
- LogP: 2.62
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 69000; units nM; pChEMBL 4.16; comment 800918

## Query Molecule B
- Canonical SMILES: Cc1cccn(CC2(c3cccc(-c4cccnc4)c3)NC(=O)NC2=O)c1=O
- Properties:
- ChEMBL ID: CHEMBL5861599
- Molecular weight: 374.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.09
- LogP: 1.95
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV-1 p66/p51 reverse transcriptase K103N mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
- 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: COCN(c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cc(-c2ccc(C#N)cc2)cc1F
- Properties:
- ChEMBL ID: CHEMBL4866498
- Molecule type: Unknown
- Molecular weight: 468.47
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.86
- LogP: 5.65
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 51.4; units nM; pChEMBL 7.29

## Query Molecule B
- Canonical SMILES: CN(c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cc(-c2ccc(C#N)cc2)cc1F
- Properties:
- ChEMBL ID: CHEMBL4848764
- Molecule type: Unknown
- Molecular weight: 438.44
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.63
- LogP: 5.68
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human 5-HT2C expressed in HEK293 cells harboring luc2P/NFAT-RE plasmid at 10 uM after 6 to 8 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 2C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC2(c3ccc(Br)cc3)C(=O)N(C(C)(C)C)C(=O)/C2=C/c2ccccc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4164467
- Molecule type: Small molecule
- Molecular weight: 549.47
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.87
- LogP: 6.02
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.3

## 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: COc1ccc(N2C(=O)/C(=C\c3ccccc3)C2(C(=O)NC(C)(C)C)c2ccc(Br)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4174766
- Molecule type: Small molecule
- Molecular weight: 549.47
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.87
- LogP: 5.71
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human TZM-bl cells assessed as cell viability up to 100 ug/ml after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: TZM
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCCNC(=O)[C@H](Cc2c[nH]c3cc(Cl)c(O)cc23)NC(=O)[C@H](CC(C)C)N(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL1077092
- Molecule type: Small molecule
- Molecular weight: 876.46
- Heavy atoms: 61
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 9
- TPSA: 313.06
- LogP: 1.15
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.08

## 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: CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1077089
- Preferred name: PALTOLIDE A
- Molecule type: Small molecule
- Molecular weight: 811.99
- Heavy atoms: 58
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 8
- TPSA: 301.62
- LogP: 0.45
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human full length N-terminal GST tagged HDAC6 (1 to 1215 residues) expressed in baculovirus-infected Sf9 cells using Ac-peptide as substrate incubated for 4 hrs
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13.5; units nM; pChEMBL 7.87

## Query Molecule B
- Canonical SMILES: Cl.Cn1cc(CN2CC3(CCN(c4ncc(C(=O)NO)cn4)C3)C2)c2ccc(C#N)cc21
- Properties:
- ChEMBL ID: CHEMBL5093798
- Molecule type: Unknown
- Molecular weight: 453.93
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.31
- LogP: 2.09
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced TNF-alpha production at 50 uM after 1.5 hrs by ELISA
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1(C)C(c2ccc(O)cc2)=C(c2cc(O)cc(O)c2)C(C)(C)N1[O]
- Properties:
- ChEMBL ID: CHEMBL1927177
- Molecule type: Small molecule
- Molecular weight: 340.4
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 83.83
- LogP: 3.93
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.77

## 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: CC1(C)C=C(/C=C/C2=CC(C)(C)N([O])C(C)(C)C2)CC(C)(C)N1[O]
- Properties:
- ChEMBL ID: CHEMBL1927175
- Molecule type: Small molecule
- Molecular weight: 332.49
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 46.28
- LogP: 4.61
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory constant of compound against T cell protein tyrosine phosphatase was determined
- Assay organism: Homo sapiens
- Assay cell type: T-cell
- Target name: Receptor-type tyrosine-protein phosphatase alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(=O)Nc1cccc(-c2cc(C(=O)O)no2)c1
- Properties:
- ChEMBL ID: CHEMBL333158
- Molecule type: Small molecule
- Molecular weight: 274.28
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.43
- LogP: 2.78
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 3.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 634000; units nM; pChEMBL 3.2

## Query Molecule B
- Canonical SMILES: CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL116605
- Molecule type: Small molecule
- Molecular weight: 663.68
- Heavy atoms: 48
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 208.87
- LogP: 3.21
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 7.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant His6-tagged DDAH1 expressed in Escherichia coli BL21(DE3) using Nomega,Nomega-dimethyl-L-arginine as substrate after 80 mins by colorimetric ureido derivitization assay
- Assay organism: Homo sapiens
- Target name: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCSc1nc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL2087646
- Molecule type: Small molecule
- Molecular weight: 194.26
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.05
- LogP: 1.88
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 2.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2700000; units nM; pChEMBL 2.57

## Query Molecule B
- Canonical SMILES: CCc1nc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL351569
- Molecule type: Small molecule
- Molecular weight: 146.19
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 2.13
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 2.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Non-competitive inhibition of the dual specificity kinase MEK
- Target name: Dual specificity mitogen-activated protein kinase kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1c(NS(=O)(=O)c2ccccc2)[nH]c(Sc2ccc3ccccc3c2)c1C#N
- Properties:
- ChEMBL ID: CHEMBL316635
- Molecule type: Small molecule
- Molecular weight: 430.51
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.54
- LogP: 4.86
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: N#CC(=C(/N)Sc1ccccc1Cl)/C(C#N)=C(\N)Sc1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL97406
- Molecule type: Small molecule
- Molecular weight: 419.36
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.62
- LogP: 5.27
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.05