jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: HTRF KinEASE Assay: ASK1 was purchased from Thermofisher (Catalogue #PV4011), ATP was purchased from Sigma (Catalogue #A7699), HTRF® KinEASE Assay System was obtained from Cisbio (Bedford, Mass.). ½ Area plate was purchased from Perkin Elmer (Catalogue ##6005560). HTRF® KinEASE-STK is a generic method for measuring serine/threonine kinase activities using a time-resolved fluorescence resonance energy transfer (TR-FRET) immunoassay. The IC50 value for each compound was determined in the presence of compound (various concentration from 0 to 10 μM) and a fixed amount of ATP and peptide substrates. The test compound, 1 μM STK3 peptide substrate, and 5 μM of ASK1 kinase are incubated with kinase reaction buffer containing 50 mM HEPES Ph 7.5, 0.01% BRIJ-35, 10 mM MgCl2, and 1 mM EGTA for 30 minutes. 100 μM ATP is added to start kinase reaction and incubated for 3 hours. The STK3-antibody labeled with Eu3+-Cryptate and 125 nM streptavidin-XL665 are mixed in a single addition with stop reagents provided by the Cisbio kit used to stop the kinase reaction. Fluorescence is detected using an Envision Multilabeled 2014 reader from PerkinElmer. The Fluorescence is measured at 615 nm (Cryptate) and 665 nm (XL665) and a ratio of 665 nm/615 nm is calculated for each well. The resulting TR-FRET is proportional to the phosphorylation level. Staurosporine was used as the positive control. IC50 was determined by Xlfit 5.3.
- Target name: Mitogen-activated protein kinase kinase kinase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)N1CCc2cnc(C(=O)Nc3cccc(-c4nnc5n4[C@H](C)CC5)n3)cc2C1
- Properties:
- ChEMBL ID: CHEMBL5862505
- Molecular weight: 447.5
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 115.13
- LogP: 3.01
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.6; units nM; pChEMBL 8.25; comment 1214073

## Query Molecule B
- Canonical SMILES: CCOC(=O)N1CCc2cc(OC)c(C(=O)Nc3cccc(-c4nnc5n4CCCC5)n3)cc2C1
- Properties:
- ChEMBL ID: CHEMBL5896184
- Molecular weight: 476.54
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 111.47
- LogP: 3.45
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MRP3-mediated drug resistance in doxorubicin-resistant human HT-29 cells assessed as increase in doxorubicin accumulation at 5 umol/L incubated for 24 hrs followed by compound wash out measured 24 hrs post doxorubicin administration by spectrofluorometric analysis
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: ATP-binding cassette sub-family C member 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2203373
- Molecule type: Small molecule
- Molecular weight: 314.28
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 133.64
- LogP: -0.01
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.74

## 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: COC(=O)CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2205645
- Molecule type: Small molecule
- Molecular weight: 328.3
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 122.64
- LogP: 0.08
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in human MCF7 cells assessed as effect on cell viability up to 50 uM after 4 days by XTT 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: Nc1nnc(-c2ccccc2O)cc1N1CCC[C@@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL4790365
- Molecule type: Unknown
- Molecular weight: 286.33
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 95.5
- LogP: 1.39
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.77

## 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: CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)CC1
- Properties:
- ChEMBL ID: CHEMBL4780617
- Molecule type: Unknown
- Molecular weight: 371.44
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 104.81
- LogP: 2.49
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-1080 cells assessed as inhibition of cell growth measured after 72 hrs by CellTiter-Glo reagent based luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: HT-1080
- Target name: HT-1080
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(c1ccc(OC)c(O)c1)c1cc(OC)c(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL498271
- Molecule type: Small molecule
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.49
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.91; units nM; pChEMBL 9.04

## Query Molecule B
- Canonical SMILES: CCn1c(CO)cc2cc(N(C)c3nc(C)nc4ccccc34)ccc21
- Properties:
- ChEMBL ID: CHEMBL5082180
- Molecule type: Unknown
- Molecular weight: 346.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.18
- LogP: 4.17
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 10.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition constant (Ki mut) against A16V+S108T Mutant DHFRs of Plasmodium falciparum
- Assay organism: Plasmodium falciparum
- Target name: Bifunctional dihydrofolate reductase-thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum K1

## Reference Molecule A
- Canonical SMILES: NC1=NCN(c2ccccc2)C(N)=N1
- Properties:
- ChEMBL ID: CHEMBL92846
- Molecule type: Small molecule
- Molecular weight: 189.22
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80
- LogP: 0.09
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 585; units nM; pChEMBL 6.23

## Query Molecule B
- Canonical SMILES: CCC1N=C(N)N=C(N)N1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL92047
- Molecule type: Small molecule
- Molecular weight: 251.72
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80
- LogP: 1.53
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate
- Target name: Dihydroorotate dehydrogenase (quinone), mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(-c2cn(C)c3c(-c4cccc(C(F)(F)F)c4)cccc23)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL49089
- Molecule type: Small molecule
- Molecular weight: 500.43
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.95
- LogP: 2.89
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.28

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

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

## Query Molecule B
- Canonical SMILES: COc1cccc(-c2cccc3c(-c4nc5ccc(F)cc5c(C(=O)[O-])c4C)cn(C)c23)c1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL297497
- Molecule type: Small molecule
- Molecular weight: 462.46
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.18
- LogP: 1.88
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Toll-like receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1cc2c(N)nc3ccccc3c2o1
- Properties:
- ChEMBL ID: CHEMBL2419468
- Molecule type: Small molecule
- Molecular weight: 226.28
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.05
- LogP: 3.52
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.73

## 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: COc1ccc2[nH]c3c(C)c4ccncc4c(C)c3c2c1
- Properties:
- ChEMBL ID: CHEMBL19954
- Molecule type: Small molecule
- Molecular weight: 276.34
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.91
- LogP: 4.49
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(C(=O)Nc2ccncc2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL2420850
- Molecule type: Small molecule
- Molecular weight: 262.7
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.22
- LogP: 3
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.93

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccncc1)c1cc(C(F)(F)F)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL2420852
- Molecule type: Small molecule
- Molecular weight: 300.67
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.99
- LogP: 4.01
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human GAPDH incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Glyceraldehyde-3-phosphate dehydrogenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## 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 ED50; relation =; value 60.23; units nM; pChEMBL 7.22

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human IDO1 assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
- Assay organism: Homo sapiens
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)CC1(O)C(=O)Nc2ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL4278865
- Molecule type: Small molecule
- Molecular weight: 239.66
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 1.46
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1970; units nM; pChEMBL 5.71

## Query Molecule B
- Canonical SMILES: NC(=O)[C@@H](N)CC1C(=O)Nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4278476
- Molecule type: Small molecule
- Molecular weight: 219.24
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 98.21
- LogP: -0.08
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human TGR5 by TR-FRET analysis
- Assay organism: Homo sapiens
- Target name: G-protein coupled bile acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(F)ccc1-c1ccnnc1N(C)C(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N2CC3(COC3)C2)c1
- Properties:
- ChEMBL ID: CHEMBL5570096
- Molecular weight: 566.53
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 101.93
- LogP: 3.61
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: COc1cc(F)ccc1-c1ccnnc1N(C)C(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL5267358
- Molecular weight: 483.44
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 89.46
- LogP: 3.99
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: PI3-kinase p110-delta/p85-alpha
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNS(=O)(=O)C1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4c(OC)cccc43)n2)C1
- Properties:
- ChEMBL ID: CHEMBL4217311
- Molecule type: Small molecule
- Molecular weight: 524.55
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 127.6
- LogP: 1.12
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.48

## 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

## Query Molecule B
- Canonical SMILES: COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(NS(C)(=O)=O)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL4204084
- Molecule type: Small molecule
- Molecular weight: 538.58
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 127.6
- LogP: 1.51
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FITC-labelled BAK BH3 peptide to 6His-MBP tagged recombinant human MCL-1 (172 to 327 residues) expressed in Escherichia coli assessed as inhibition constant by fluorescence polarization competition assay
- Assay organism: Homo sapiens
- Target name: Induced myeloid leukemia cell differentiation protein Mcl-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5290479
- Molecular weight: 409.51
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 74.68
- LogP: 4.9
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 16700; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: Cc1cc(Oc2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccc(C(=O)O)c(O)c3)cc2)cc(C)c1Cl
- Properties:
- ChEMBL ID: CHEMBL5283389
- Molecular weight: 538.02
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.14
- LogP: 6.55
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 6.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration required to inhibit HIV-2 induced cytopathicity in MT-4 cell culture by 50%.
- Assay organism: Human immunodeficiency virus 2
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 2
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 2

## Reference Molecule A
- Canonical SMILES: C=CC1=C(N)[C@@]2(OS1(=O)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)[nH]c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL3143061
- Molecule type: Small molecule
- Molecular weight: 615.9
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 151.94
- LogP: 3.61
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3300; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(/C=C/CO)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL379255
- Molecule type: Small molecule
- Molecular weight: 645.92
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 172.17
- LogP: 2.97
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.27