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: In Vitro Enzyme Assay: The three NOS isoforms, rat nNOS, murine iNOS and bovine eNOS were recombinant enzymes overexpressed in E. coli and purified as reported in the literature. (See, e.g., example 51 of the aforementioned incorporated '790 patent and the references cited therein.) The hemoglobin capture was used to measure nitric oxide production. (See, Hevel, J. M. and Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258.) Briefly, the assay was run at 37 C. in 100 mM HEPES buffer (10% glycerol; pH 7.4) in the presence of 10 uM L-arginine. The following NOS cofactors were also included in the assay: 100 uM NADPH, 10 uM tetrahydrobiopterin, 1 mM CaCl2, 11.6 ug/mL calmodulin and 3 uM oxyhemoglobin. For iNOS, calmodulin and CaCl2 were omitted. The assay was run in a high throughput manner, using the Synergry 4 by BioTek, at the Northwestern University HighThroughput Analysis Facility.
- Assay organism: Bos taurus
- Target name: Nitric oxide synthase 3
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc2ccccc2F)c1
- Properties:
- ChEMBL ID: CHEMBL1956738
- Molecule type: Small molecule
- Molecular weight: 358.46
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 72.2
- LogP: 2.05
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 40000; units nM; pChEMBL 4.4; comment 277771

## Query Molecule B
- Canonical SMILES: COc1ccccc1CNCCO[C@@H]1CNC[C@@H]1Cc1cc(C)cc(N)n1
- Properties:
- ChEMBL ID: CHEMBL1956739
- Molecule type: Small molecule
- Molecular weight: 370.5
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 81.43
- LogP: 1.92
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.11
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Target name: Elongation factor Tu, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OP(C)(C)=O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
- Properties:
- ChEMBL ID: CHEMBL2103839
- Preferred name: RIDAFOROLIMUS
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 990.22
- Heavy atoms: 69
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 14
- TPSA: 201.5
- LogP: 7.74
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.1

## 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: Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
- Properties:
- ChEMBL ID: CHEMBL558752
- Preferred name: RAF-265
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 518.42
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.65
- LogP: 6.93
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in human HCT116 cells xenografted nu/nu mouse assessed as mortality at > 0.38 mg/kg, ip measured post compound withdrawal
- Assay organism: Mus musculus
- Assay cell type: HCT-116
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@@H](CCC(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2
- Properties:
- ChEMBL ID: CHEMBL2022564
- Preferred name: APRATOXIN S4
- Molecule type: Small molecule
- Molecular weight: 828.13
- Heavy atoms: 58
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 158.15
- LogP: 5.11
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.39

## 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@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@@H](/C=C(\C)C(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2
- Properties:
- ChEMBL ID: CHEMBL501696
- Preferred name: APRATOXIN A
- Molecule type: Small molecule
- Molecular weight: 840.14
- Heavy atoms: 59
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 158.15
- LogP: 5.28
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: DRUGMATRIX: Glycine, Strychnine-Sensitive radioligand binding (ligand: [3H] Strychnine)
- Assay organism: Rattus norvegicus
- Assay tissue: Spinal cord
- Target name: Glycine receptor
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21
- Properties:
- ChEMBL ID: CHEMBL311350
- Preferred name: PIROMIDIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 288.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.32
- LogP: 1.11
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.91

## 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 IC50; text Not Active; comment Inhibition < 50% @ 10 uM and thus dose-reponse curve not measured

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
- Properties:
- ChEMBL ID: CHEMBL7568
- Preferred name: QUINACRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 399.97
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.39
- LogP: 5.97
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human U-251 cells assessed as growth inhibition incubated for 72 hrs by CCK-8 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: Cc1cncc(Nc2ccccc2C(=O)NCCc2c[nH]c3ccccc23)c1
- Properties:
- ChEMBL ID: CHEMBL4867315
- Molecule type: Unknown
- Molecular weight: 370.46
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.81
- LogP: 4.59
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24450; units nM; pChEMBL 4.61

## Query Molecule B
- Canonical SMILES: O=C(NCCc1c[nH]c2ccccc12)c1ccccc1Nc1cccnc1Cl
- Properties:
- ChEMBL ID: CHEMBL4873017
- Molecule type: Unknown
- Molecular weight: 390.87
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.81
- LogP: 4.93
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Matrix metalloprotease-9 (MMP-9)
- Target name: Matrix metalloproteinase-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCC3)cc2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL184302
- Molecule type: Small molecule
- Molecular weight: 468.58
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 105.59
- LogP: 4.35
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1511; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCN(C(C)C)C3)cc2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL184553
- Molecule type: Small molecule
- Molecular weight: 511.64
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 108.83
- LogP: 3.89
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2510; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)NCCNc2nccc(-c3c(-c4ccc(F)cc4)nc4sccn34)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4277436
- Molecule type: Small molecule
- Molecular weight: 488.55
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 93.44
- LogP: 4.51
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antibiofilm activity against Actinomyces naeslundii ATCC 49340 assessed as reduction of biofilm formation by visual analysis
- Assay organism: Actinomyces naeslundii
- Target name: Actinomyces naeslundii
- Target type: ORGANISM
- Target organism: Actinomyces naeslundii

## Reference Molecule A
- Canonical SMILES: O=C1N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)N[C@H]1Cc1ccc(OCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL191444
- Molecule type: Small molecule
- Molecular weight: 506.6
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.66
- LogP: 4.61
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.33

## 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: O=C1N[C@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)N[C@@H]1Cc1ccc(OCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4521781
- Molecule type: Unknown
- Molecular weight: 506.6
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.66
- LogP: 4.61
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human sEH using MNPC as substrate by fluorescence-based assay
- Assay organism: Homo sapiens
- Target name: Bifunctional epoxide hydrolase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)Nc1cccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4078857
- Molecule type: Small molecule
- Molecular weight: 380.37
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 3.99
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.7; units nM; pChEMBL 8.43

## Query Molecule B
- Canonical SMILES: COc1ccc(CNC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4073578
- Molecule type: Small molecule
- Molecular weight: 416.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.87
- LogP: 3.98
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 8.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of cell migration human MDA-MB-231 cells at 0.01 to 0.4 uM incubated for 20 hrs by DAPI staining based analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCCN1CCC(C2CCN(c3nc(NCc4cccc(F)c4F)c4ncn(C5CCCC5)c4n3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL5641626
- Molecular weight: 539.68
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 82.34
- LogP: 4.75
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.43

## 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: CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
- Properties:
- ChEMBL ID: CHEMBL14762
- Preferred name: SELICICLIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 354.46
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.89
- LogP: 3.2
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at LPA3 receptor (unknown origin) expressed in rat RH7777 cells assessed as increase in intracellular calcium level up to 10 uM measured every 3.42 secs for 70 secs by Fura-2-AM dye based fluorescence assay
- Assay organism: Homo sapiens
- Target name: Lysophosphatidic acid receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc(Cl)c(F)c(Cl)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4060128
- Molecule type: Small molecule
- Molecular weight: 502.18
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 4.71
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.62

## 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(Nc1cc(F)c(Cl)c(F)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4082022
- Molecule type: Small molecule
- Molecular weight: 485.72
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 4.2
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCI-H146 cells assessed as growth inhibition after 4 days by WST-8 assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H146
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
- Properties:
- ChEMBL ID: CHEMBL2170847
- Molecule type: Small molecule
- Molecular weight: 1037.65
- Heavy atoms: 70
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 153.52
- LogP: 9.74
- Rotatable bonds: 17
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 476; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(C)(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
- Properties:
- ChEMBL ID: CHEMBL2170836
- Molecule type: Small molecule
- Molecular weight: 1065.7
- Heavy atoms: 72
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 164.52
- LogP: 10.25
- Rotatable bonds: 17
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of p24 antigen formation in infected C8166-cells
- Assay organism: Homo sapiens
- Assay cell type: C8166
- Target name: C8166
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(CCCCCCC(O)c2ccccc2)n2nc(-n3ccnc3)ccc12
- Properties:
- ChEMBL ID: CHEMBL121820
- Molecule type: Small molecule
- Molecular weight: 389.5
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.24
- LogP: 4.45
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(-n3cccc3)ccc12
- Properties:
- ChEMBL ID: CHEMBL125446
- Molecule type: Small molecule
- Molecular weight: 386.5
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 52.19
- LogP: 5.2
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against human renin
- Target name: Renin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C)(N)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](C)C(=O)NC(CC(C)C)C(O)CC(=O)O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL98582
- Molecule type: Small molecule
- Molecular weight: 700.92
- Heavy atoms: 49
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 9
- TPSA: 249.28
- LogP: 0.55
- Rotatable bonds: 22
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4600; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL318242
- Molecule type: Protein
- Molecular weight: 827.04
- Heavy atoms: 59
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 230.02
- LogP: 2.8
- Rotatable bonds: 21
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.92