jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in kidney of CD-1 nude mouse xenografted with PC3-PIP cells at 6 nM to 9 nM, iv measured after 2 mins to 1440 mins using 125I-labelled compound by gamma counter analysis
- Assay organism: Mus musculus
- Assay tissue: Kidney
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)c2ccc([125I])cc2)C(=O)O)cc1)C(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4643685
- Molecule type: Unknown
- Molecular weight: 1044.82
- Heavy atoms: 67
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 11
- TPSA: 353.26
- LogP: 1.53
- Rotatable bonds: 29
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.03

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc([125I])cc1)C(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4643423
- Molecule type: Unknown
- Molecular weight: 952.73
- Heavy atoms: 60
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 10
- TPSA: 344.03
- LogP: 0.69
- Rotatable bonds: 27
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Dengue virus infected in African green monkey Vero cells after 3 days by neutral red dye-based plaque reduction assay
- Assay organism: Dengue virus
- Assay cell type: Vero
- Target name: Dengue virus
- Target type: ORGANISM
- Target organism: Dengue virus

## Reference Molecule A
- Canonical SMILES: Nc1nc(F)cc2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3604367
- Molecule type: Small molecule
- Molecular weight: 268.25
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 117.42
- LogP: -0.82
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.5

## 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: Nc1nc(F)cc2c1ncn2[C@@H]1C[C@H](CCO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3604366
- Molecule type: Small molecule
- Molecular weight: 296.3
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 117.42
- LogP: -0.18
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards human 5-hydroxytryptamine 6 receptor was evaluated using [125I]-2-iodo LSD as radioligand
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc2c(N3CCNCC3)cccc2c1
- Properties:
- ChEMBL ID: CHEMBL277120
- Molecule type: Small molecule
- Molecular weight: 212.3
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 15.27
- LogP: 2.25
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 104; units nM; pChEMBL 6.98

## Query Molecule B
- Canonical SMILES: Clc1cccc(N2CCNCC2)c1
- Properties:
- ChEMBL ID: CHEMBL478
- Preferred name: CHLOROPHENYLPIPERAZINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 196.68
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 15.27
- LogP: 1.75
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(NCCCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL4645525
- Molecule type: Unknown
- Molecular weight: 508.71
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 65.54
- LogP: 5.11
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 73; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCCCN1CCN(c2cccc(Cl)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4635363
- Molecule type: Unknown
- Molecular weight: 444.02
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.86
- LogP: 4.05
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of tubulin polymerization in human 518A2 cells assessed as increase in detergent soluble tubulin heterodimers at 5 to 50 uM after 4 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: 518A2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)c2ccc3ccccc3c2)cc(I)c1OC
- Properties:
- ChEMBL ID: CHEMBL3926291
- Molecule type: Small molecule
- Molecular weight: 444.27
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 5.36
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.3

## 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: COc1cc(C2CC(c3ccc4ccccc4c3)=NN2C(C)=O)cc(Cl)c1OC
- Properties:
- ChEMBL ID: CHEMBL3984719
- Molecule type: Small molecule
- Molecular weight: 408.89
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.13
- LogP: 5.21
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of long-term effect on estrus cycle in 4 day cycle of normally cycling female rat assessed as changes in vaginal smears at 12.5 mg/kg, po administered once daily for 8 days
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N1CCc2ncccc2[C@@H]1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4537998
- Molecule type: Unknown
- Molecular weight: 473.94
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.46
- LogP: 6.85
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.35

## 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: O=C(Nc1cnc(Oc2ccc(F)cc2)nc1)N1CCc2ncccc2[C@@H]1c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4458424
- Preferred name: BAY-899
- Molecule type: Unknown
- Molecular weight: 459.46
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.24
- LogP: 5.12
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Jurkat cells assessed as reduction in cell viability incubated for 24 hrs by CellTiter-Glo luminescent cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL9470
- Preferred name: SHIKONIN
- Molecule type: Small molecule
- Molecular weight: 288.3
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 2.12
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 970; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: CC1=C(SC(C)C)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL4559690
- Molecule type: Unknown
- Molecular weight: 246.33
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 34.14
- LogP: 3.48
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.33
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Target name: Colletotrichum orbiculare
- Target type: ORGANISM
- Target organism: Colletotrichum orbiculare

## Reference Molecule A
- Canonical SMILES: CCC(=O)N1CCCC2(O)c3ccccc3N(C)C12
- Properties:
- ChEMBL ID: CHEMBL4439521
- Molecule type: Unknown
- Molecular weight: 260.34
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 43.78
- LogP: 1.68
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.84

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)C(=O)N1CCCC2(O)c3ccccc3N(C)C12
- Properties:
- ChEMBL ID: CHEMBL4570183
- Molecule type: Unknown
- Molecular weight: 274.36
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 43.78
- LogP: 1.93
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: The in vitro inhibitory activities of the compounds towards the subtype HDAC1 were tested according to the instructions in the HDAC1 Inhibitor Drug Screening Kit (Biovision). The compound to be tested was diluted using DMSO with a four times dilution method to give 10 diluted concentrations, i.e. 500 μM, 125 μM, 31.25 μM, 7.81 μM, 1.95 μM, 0.49 μM, 0.12 μM, 0.03 μM, 7.6 E-03 μM and 1.9 E-03 μM in sequence.
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(C(=O)Nc4ccccc4N)cc3)c2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL3700342
- Molecule type: Small molecule
- Molecular weight: 528.61
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 123.86
- LogP: 4.32
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 735; units nM; pChEMBL 6.13; comment 301997

## Query Molecule B
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cc3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL3700344
- Molecule type: Small molecule
- Molecular weight: 497.58
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 111.39
- LogP: 5.95
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of androgen receptor
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(C#N)[C@@H](c2ccc(F)cc2Cl)C(C(=O)OC(C)(C)C)=C(C)N1
- Properties:
- ChEMBL ID: CHEMBL1097751
- Molecule type: Small molecule
- Molecular weight: 362.83
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.12
- LogP: 4.58
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 246; units nM; pChEMBL 6.61

## Query Molecule B
- Canonical SMILES: CCCC1=C(C(=O)OCC)[C@H](c2ccnc3ccccc23)C(C#N)=C(C)N1
- Properties:
- ChEMBL ID: CHEMBL1094797
- Molecule type: Small molecule
- Molecular weight: 361.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.01
- LogP: 4.34
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 6.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Flt4 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccc(F)cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2380834
- Molecule type: Small molecule
- Molecular weight: 492.43
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 86.88
- LogP: 6.23
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 867; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2380845
- Molecule type: Small molecule
- Molecular weight: 406.45
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 86.88
- LogP: 5.07
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Analgesic efficacy
- Label type: binary
- Binary semantics: activity
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCOC(=O)C(CO)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL295965
- Molecule type: Small molecule
- Molecular weight: 299.8
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 2.3
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.75

## 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 Analgesic efficacy; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C(=O)OCCCN(C)C)c1ccc(Br)cc1.O=C(O)/C=C\C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1160164
- Molecule type: Small molecule
- Molecular weight: 430.3
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.14
- LogP: 2.76
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human SSR5 expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition measured after 1 hr by LANCE assay
- Assay organism: Homo sapiens
- Target name: Somatostatin receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2ccncc2)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4277006
- Molecule type: Small molecule
- Molecular weight: 525.53
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.97
- LogP: 5.77
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.8; units nM; pChEMBL 9.1

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(N2CC3(CCN(Cc4cc(C(F)(F)F)c(Cl)cc4C4CC4)CC3)CC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4288259
- Molecule type: Small molecule
- Molecular weight: 506.95
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 60.85
- LogP: 5.95
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug localization in mitochondria of human A549 cells at 20 nM incubated for 24 hrs by Hoechst 33342 for staining based analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ccc2c(c1)OC1=C(/C=C/C3=[N+](C)c4ccccc4C3(C)C)CCCC1=C2c1ccccc1C(=O)N1CCN(C(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)CC1.[O-][Cl+3]([O-])([O-])[O-]
- Properties:
- ChEMBL ID: CHEMBL6067727
- Molecular weight: 1324.11
- Heavy atoms: 95
- Hydrogen bond acceptors: 14
- TPSA: 227.24
- LogP: 9.63
- Rotatable bonds: 12
- Ring count: 12
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.07

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: CCN(CC)c1ccc2c(c1)OC1=C(/C=C/C3=[N+](C)c4ccccc4C3(C)C)CCCC1=C2c1ccccc1C(=O)N1CCCN(C(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)CC1.[O-][Cl+3]([O-])([O-])[O-]
- Properties:
- ChEMBL ID: CHEMBL5632064
- Molecular weight: 1338.13
- Heavy atoms: 96
- Hydrogen bond acceptors: 14
- TPSA: 227.24
- LogP: 10.02
- Rotatable bonds: 12
- Ring count: 12
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of equine serum BChE using butyrylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured every 2 mins for 20 mins by Ellman's method
- Assay organism: Equus caballus
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: Nc1c2c(nc3cc(Br)ccc13)CCC(C(=O)NCc1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL4213832
- Molecule type: Small molecule
- Molecular weight: 410.32
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 68.01
- LogP: 4
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10240; units nM; pChEMBL 4.99

## Query Molecule B
- Canonical SMILES: Nc1c2c(nc3cc(-c4cncnc4)ccc13)CCC(C(=O)NCCCc1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL4215508
- Molecule type: Small molecule
- Molecular weight: 437.55
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.79
- LogP: 4.13
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.74