jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cccc(N2CCN(CCCCNCCC(C(=O)N(C)C)(c3ccccc3)c3ccccc3)CC2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL5074399
- Molecule type: Unknown
- Molecular weight: 561.21
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 38.82
- LogP: 5.86
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.27

## 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 17.8; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: CCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCCCNC(=O)c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5082465
- Molecule type: Unknown
- Molecular weight: 515.65
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.66
- LogP: 5.07
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Ebolavirus isolate Kikwit infected in human HeLa cells assessed as inhibition of viral infection pretreated for 2 hrs before viral infection and measured after 48 hrs by EboV GP immunostaining based method
- Assay organism: Ebolavirus
- Assay cell type: HeLa
- Target name: Ebolavirus
- Target type: ORGANISM
- Target organism: Ebolavirus

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc(COc2ccccc2CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL2323039
- Molecule type: Small molecule
- Molecular weight: 573.73
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.18
- LogP: 4.42
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.42

## 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 EC50; relation =; value 590; units nM; pChEMBL 6.23

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(CNc2ccc(Cl)cc2CN2CCN(C(=O)CNC(=O)CC3CCC(F)(F)CC3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4208258
- Molecule type: Small molecule
- Molecular weight: 611.16
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.82
- LogP: 4.33
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 7.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- 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: Mitogen-activated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL1084546
- Preferred name: PF-00562271
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 507.5
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 129.21
- LogP: 3.14
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1237; units nM; pChEMBL 5.91; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
- Properties:
- ChEMBL ID: CHEMBL3590106
- Preferred name: ULIXERTINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 433.34
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 90.04
- LogP: 4.67
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of AChE (unknown origin)
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c2ccccc2nc2n1CCC2O
- Properties:
- ChEMBL ID: CHEMBL1864065
- Molecule type: Small molecule
- Molecular weight: 202.21
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.12
- LogP: 0.83
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 76600; units nM; pChEMBL 4.12

## Query Molecule B
- Canonical SMILES: c1ccc2c(c1)CN1CCCC1=N2
- Properties:
- ChEMBL ID: CHEMBL355821
- Molecule type: Small molecule
- Molecular weight: 172.23
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 15.6
- LogP: 2.33
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src homology), and ATP lead to phosphorylation of the peptide substrate. Biotinylated product is bound streptavidin sepharose beads. All bound, radiolabeled products are detected by scintillation counter.Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 um hydrophilic PVDF filter plates (Millipore). Concentrations reported here are final assay concentrations: 10-100 uM compounds in DMSO (Burdick and Jackson), 5-10 nM Btk enzyme (His-tagged, full-length), 30 uM peptide substrate (Biotin-Aca-AAAEEIYGEI-NH2), 100 uM ATP (Sigma), 8 mM imidazole (Sigma, pH 7.2), 8 mM glycerol-2-phosphate (Sigma), 200 uM EGTA (Roche Diagnostics), 1 mM MnCl2 (Sigma), 20 mM MgCl2 (Sigma), 0.1 mg/ml BSA (Sigma), 2 mM DTT (Sigma), 1 uCi 33P ATP (Amersham), 20% streptavidin sepharose beads (Amersham), 50 mM EDTA (Gibco).
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)Nc1cc(-c2cccc(-n3cnc4cc(C(C)(C)C)ccc4c3=O)c2C)cn(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL3665115
- Molecule type: Small molecule
- Molecular weight: 471.56
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 98.02
- LogP: 4.11
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 112; units nM; pChEMBL 6.95; comment 262411

## Query Molecule B
- Canonical SMILES: Cc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c(=O)n(C)c2)cccc1-n1ncc2cc(N(C)C)ccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL3665118
- Molecule type: Small molecule
- Molecular weight: 591.67
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 114.59
- LogP: 3.74
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 6.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Irreversible inhibition of human Cathepsin B assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
- Assay organism: Homo sapiens
- Target name: Cathepsin B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL91704
- Preferred name: K-777
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 574.75
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.82
- LogP: 3.66
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 390; units nM; pChEMBL 6.41

## Query Molecule B
- Canonical SMILES: O=C(NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)Oc1ccccc1)CCc1ccccc1)c1ccc2c(c1)OCCO2
- Properties:
- ChEMBL ID: CHEMBL5208143
- Molecular weight: 612.7
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.03
- LogP: 5.04
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SGC7901 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SGC-7901
- Target name: SGC-7901
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c2c(=O)c(OCCCCOc3ccc(/C=C/C(=O)/C=C/c4ccccn4)cc3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL4291998
- Molecule type: Small molecule
- Molecular weight: 693.75
- Heavy atoms: 51
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 124.78
- LogP: 7.43
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2410; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(Oc2cc(=O)oc3ccccc23)cc1)/C=C/c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL4295010
- Molecule type: Small molecule
- Molecular weight: 395.41
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.4
- LogP: 5.28
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to wild-type human partial length BRK (L166 to T451 residues) expressed in bacterial expression system assessed as residual binding level at 5 umol/L by Kinomescan method
- Assay organism: Homo sapiens
- Target name: Protein-tyrosine kinase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL4536115
- Molecule type: Unknown
- Molecular weight: 635.64
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 99.22
- LogP: 6.1
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.16

## 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: COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
- Properties:
- ChEMBL ID: CHEMBL4447225
- Molecule type: Unknown
- Molecular weight: 647.69
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 89.99
- LogP: 7.5
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: substrate
- Target name: Bile salt export pump
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1552
- Preferred name: GLYCOCHENODEOXYCHOLATE
- Molecule type: Small molecule
- Molecular weight: 449.63
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 106.86
- LogP: 3.59
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: substrate 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 substrate [+]

## Query Molecule B
- Canonical SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
- Properties:
- ChEMBL ID: CHEMBL412272
- Preferred name: TAURODEOXYCHOLIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 499.71
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 123.93
- LogP: 3.4
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC1 (unknown origin) incubated at 37 degC for 30 mins
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
- Properties:
- ChEMBL ID: CHEMBL1796689
- Preferred name: LARGAZOLE THIOL
- Molecule type: Small molecule
- Molecular weight: 496.68
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 109.75
- LogP: 2.34
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.4; units nM; pChEMBL 9.4

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)NCC[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
- Properties:
- ChEMBL ID: CHEMBL3317816
- Molecule type: Small molecule
- Molecular weight: 597.79
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 148.08
- LogP: 2.6
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 8.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human A549 cells assessed as inhibition of cell proliferation by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1
- Properties:
- ChEMBL ID: CHEMBL5179711
- Molecular weight: 541.73
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 116.09
- LogP: 4.93
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 59400; units nM; pChEMBL 4.23

## Query Molecule B
- Canonical SMILES: COc1cc(COC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5183162
- Molecular weight: 542.76
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.22
- LogP: 6.15
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human somatic ACE in presence of 1:100 diluted SHR rat plasma
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Angiotensin-converting enzyme
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C[C@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL567628
- Molecule type: Small molecule
- Molecular weight: 695.71
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 168.06
- LogP: 6.08
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C[C@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL570953
- Molecule type: Small molecule
- Molecular weight: 711.71
- Heavy atoms: 51
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 188.29
- LogP: 5.78
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus subtilis at 75 ug/ml after 24 hrs by agar well diffusion method
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: Cc1cccc2nc(N/N=C/c3ccc[nH]3)sc12
- Properties:
- ChEMBL ID: CHEMBL4096478
- Molecule type: Small molecule
- Molecular weight: 256.33
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 53.07
- LogP: 3.38
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cccc2nc(N/N=C/c3ccc(Oc4ccccc4)cc3)sc12
- Properties:
- ChEMBL ID: CHEMBL4072252
- Molecule type: Small molecule
- Molecular weight: 359.45
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 46.51
- LogP: 5.84
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MCF7 cells as growth inhibition at 50 uM
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H](OC(=O)C3CCC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)Cn3cncn3)=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3734958
- Molecule type: Small molecule
- Molecular weight: 463.62
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 74.08
- LogP: 5.06
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@H](OC(=O)C3CC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)Cn3cncn3)=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3735597
- Molecule type: Small molecule
- Molecular weight: 449.6
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 74.08
- LogP: 4.67
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 0