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: Induction apoptosis in mouse Craf/Cmyc cells assessed as relative caspase activity at 10 uM/L after 2 hrs by rhodamine 110 fluorescence assay
- Assay organism: Mus musculus
- Assay cell type: Craf/Cmyc
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(OC(=O)NCCN2C(=O)CCCCCCCCC2=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL1630378
- Molecule type: Small molecule
- Molecular weight: 600.67
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 136.9
- LogP: 4.3
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.26

## 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@@]1(OC(=O)NCCN2C(=O)CCSSCCC2=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL1630376
- Molecule type: Small molecule
- Molecular weight: 608.7
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 136.9
- LogP: 3.34
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal His6-tagged full length p110beta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
- Assay organism: Homo sapiens
- Target name: PI3K p110 beta/p85 alpha
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cnc(N)nc3)n(-c3ccccc3)c(=O)c12
- Properties:
- ChEMBL ID: CHEMBL3903544
- Molecule type: Small molecule
- Molecular weight: 454.5
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 154.93
- LogP: 2.38
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 360; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cccc(NS(C)(=O)=O)c5)c34)n(-c3ccccc3)c(=O)c12
- Properties:
- ChEMBL ID: CHEMBL4171428
- Molecule type: Small molecule
- Molecular weight: 554.64
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 139.07
- LogP: 4.28
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 7.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to amyloid beta (1 to 42) (unknown origin) aggregates
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(/C=C/C=C/C=C2C(=O)CC(C)(C)CC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5182168
- Molecular weight: 323.44
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 37.38
- LogP: 4.21
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 645.2; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: CC1=CC(C)=[N+]2C1=Cc1ccc(/C=C/c3ccc(-c4ccc([125I])cc4)s3)n1[B-]2(F)F
- Properties:
- ChEMBL ID: CHEMBL1171026
- Molecule type: Small molecule
- Molecular weight: 528.19
- Heavy atoms: 30
- Hydrogen bond acceptors: 1
- TPSA: 7.94
- LogP: 7
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type HIV1 protease
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)Nc3ccc(C)n(CC(=O)Nc4ccc(C)n(CC(=O)OC(C)(C)C)c4=O)c3=O)cc2c1)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL386205
- Molecule type: Small molecule
- Molecular weight: 1042.24
- Heavy atoms: 75
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 260.56
- LogP: 5.7
- Rotatable bonds: 26
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8400; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)Cn1c(C)ccc(NC(=O)CCCOc2ccc3ccc(OCCCC(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc3c2)c1=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL426149
- Molecule type: Small molecule
- Molecular weight: 1035.25
- Heavy atoms: 74
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 13
- TPSA: 304.68
- LogP: 3.13
- Rotatable bonds: 30
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
- Assay organism: Homo sapiens
- Assay cell type: K-562, COLO 205, SK-N-BE(2) and MV-4-11
- Target name: Serine/threonine-protein kinase D3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL377300
- Preferred name: BRIVANIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 370.38
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.67
- LogP: 3.52
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- 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 Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
- Properties:
- ChEMBL ID: CHEMBL1976040
- Preferred name: ADAVOSERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 500.61
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 104.34
- LogP: 2.89
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LPS-induced TNFalpha production in human monocyte THP1 cells
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL80837
- Molecule type: Small molecule
- Molecular weight: 371.82
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.75
- LogP: 4.41
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: Cc1c(Cc2ccc(F)cc2)c(=O)oc2cc(OC(=O)N(C)C)ccc12
- Properties:
- ChEMBL ID: CHEMBL78779
- Molecule type: Small molecule
- Molecular weight: 355.37
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.75
- LogP: 3.89
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Noncompetitive inhibition of Mycobacterium tuberculosis InhA using DD-CoA as substrate assessed as inhibition constant for enzyme-inhibitor binary complex in presence of varying concentrations of NADH by double reciprocal plot analysis
- Assay organism: Mycobacterium tuberculosis
- Target name: Enoyl-[acyl-carrier-protein] reductase [NADH]
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2ccc(N3CCC(C)CC3)cc2)c2cc(Br)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL5432105
- Molecular weight: 410.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 6.29
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 720; units nM; pChEMBL 6.14

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2ccc(N3CCCCC3)cc2)c2cc(Cl)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL5408425
- Molecular weight: 351.88
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 5.93
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against Entamoeba histolytica (HK-9) for antiamnesic activity
- Assay organism: Entamoeba histolytica
- Target name: Entamoeba histolytica
- Target type: ORGANISM
- Target organism: Entamoeba histolytica

## Reference Molecule A
- Canonical SMILES: CCCC/N=C(\S)N/N=C/c1ccc([N+](=O)[O-])s1
- Properties:
- ChEMBL ID: CHEMBL116138
- Molecule type: Small molecule
- Molecular weight: 286.38
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.89
- LogP: 2.67
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.21

## 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 12170; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: CCC(C)N(/C(S)=N/N=C/c1ccc([N+](=O)[O-])s1)C(C)CC
- Properties:
- ChEMBL ID: CHEMBL116141
- Molecule type: Small molecule
- Molecular weight: 342.49
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.1
- LogP: 4.18
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human U251 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: U-251
- Target name: U-251
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C=C(N2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2c(O)cccc21
- Properties:
- ChEMBL ID: CHEMBL1784161
- Molecule type: Small molecule
- Molecular weight: 367.83
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.61
- LogP: 4.19
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6100; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: Cc1ccccc1C1CCN(C2=CC(=O)c3cccc(O)c3C2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL1784163
- Molecule type: Small molecule
- Molecular weight: 347.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.61
- LogP: 3.84
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of thrombin
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C(=O)N(Cc1ccccc1)c1ccc2c(c1)OC[C@H](COc1ccc(C(=N)N)cc1)O2
- Properties:
- ChEMBL ID: CHEMBL2216916
- Molecule type: Small molecule
- Molecular weight: 489.53
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 124.17
- LogP: 3.29
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: CCOC(=O)C(=O)N(Cc1ccccc1)c1ccc2c(c1)OCC(COc1ccc(C(=N)N)cc1)O2
- Properties:
- ChEMBL ID: CHEMBL2216917
- Molecule type: Small molecule
- Molecular weight: 489.53
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 124.17
- LogP: 3.29
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiarrhythmic activity in hiPSC-CMs assessed as dose for induction of early after depolarizations
- Assay organism: Homo sapiens
- Assay cell type: iPSC-CM
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCNC(COc1cccc(C)c1C)c1ccccc1.Cl
- Properties:
- ChEMBL ID: CHEMBL4867252
- Molecule type: Unknown
- Molecular weight: 333.9
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 5.24
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.67

## 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: Cc1cccc(C)c1OCC(N)c1ccccc1.Cl
- Properties:
- ChEMBL ID: CHEMBL4742143
- Molecule type: Unknown
- Molecular weight: 277.8
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.25
- LogP: 3.8
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MDH (unknown origin) using oxaloacetic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 1.5 min in the presence of NADH by absorbance based plate reader analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)/C=C/c2cc(Br)c(O)cc2F)c(C#N)c2n1CCC2
- Properties:
- ChEMBL ID: CHEMBL5398324
- Molecular weight: 389.22
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.02
- LogP: 4.12
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.63

## 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=C(Cl)COC(=O)c1cnc2[nH]ccc2c1
- Properties:
- ChEMBL ID: CHEMBL5425227
- Molecular weight: 236.66
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.98
- LogP: 2.47
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TCPTP (unknown origin) by UV/Vis spectrophotometry
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)c1cccc(-c2ccc(CC(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL269166
- Molecule type: Small molecule
- Molecular weight: 675.56
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 145.77
- LogP: 6.36
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: COC(CC(C)C)c1ccc2cc(-c3ccc(CC(Cc4ccc(C(F)(F)P(=O)(O)O)cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)(O)O)c2n1
- Properties:
- ChEMBL ID: CHEMBL266753
- Molecule type: Small molecule
- Molecular weight: 826.77
- Heavy atoms: 58
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 167.89
- LogP: 8.64
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Sprague-Dawley rat cortex AChE using acetylthiocholine iodide as substrate incubated for 15 mins in presence of iso-OMPA inhibitor by Ellman's method
- Assay organism: Rattus norvegicus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/c2ccc(OC(=O)N3CCN(C)CC3)cc2)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5219617
- Molecular weight: 382.46
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.24
- LogP: 3.62
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8580; units nM; pChEMBL 5.07

## Query Molecule B
- Canonical SMILES: CN1CCN(C(=O)Oc2ccc(/C=C/c3cc(OC(=O)N4CCN(C)CC4)cc(OC(=O)N4CCN(C)CC4)c3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5219903
- Molecular weight: 606.72
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 98.34
- LogP: 3.1
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Dyrk1B kinase using ATP as substrate by 33P radiolabeled kinase assay
- Target name: Dual specificity tyrosine-phosphorylation-regulated kinase 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1occc1CNc1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
- Properties:
- ChEMBL ID: CHEMBL1476499
- Molecule type: Small molecule
- Molecular weight: 359.39
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 69.41
- LogP: 4.54
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 431; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL567331
- Molecule type: Small molecule
- Molecular weight: 361.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 56.27
- LogP: 4.7
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.16