jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at DOP (unknown origin) expressed in SH-SY5Y cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL8234
- Preferred name: ENKEPHALIN
- Molecule type: Protein
- Molecular weight: 555.63
- Heavy atoms: 40
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 199.95
- LogP: -0.16
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 120.23; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)C1=O
- Properties:
- ChEMBL ID: CHEMBL4749747
- Molecule type: Unknown
- Molecular weight: 1450.9
- Heavy atoms: 100
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 18
- TPSA: 425.5
- LogP: 4.22
- Rotatable bonds: 52
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 8.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of apoptosis in human K562 cells by annexin V/propidium iodide staining-based flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CC=C(c1ccc(F)cc1)c1ccc(F)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL3331442
- Molecule type: Small molecule
- Molecular weight: 473.52
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 58.1
- LogP: 5.29
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 35000; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: O=C(CI)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL3331434
- Molecule type: Small molecule
- Molecular weight: 385.21
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 58.1
- LogP: 1.93
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to displace [3H]DAMGO from mu opioid receptor
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c(C)cccc1C)C(=O)NCCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL24059
- Molecule type: Small molecule
- Molecular weight: 594.76
- Heavy atoms: 43
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 6
- TPSA: 220.81
- LogP: 0.05
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.02; units nM; pChEMBL 10.67

## Query Molecule B
- Canonical SMILES: Cc1cccc(C)c1C[C@@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL23295
- Molecule type: Small molecule
- Molecular weight: 566.71
- Heavy atoms: 41
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 6
- TPSA: 220.81
- LogP: -0.57
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 8.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells after 72 hrs by MTT 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: COc1ccc(C)cc1NC(=O)c1cnn2c(C(F)F)cc(-c3ccc(C)cc3)nc12
- Properties:
- ChEMBL ID: CHEMBL4176861
- Molecule type: Small molecule
- Molecular weight: 422.44
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.52
- LogP: 5.21
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1c(NC(=O)C2CC(=O)Nc3ccccc32)sc(C)c1C
- Properties:
- ChEMBL ID: CHEMBL4175484
- Molecule type: Small molecule
- Molecular weight: 372.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.5
- LogP: 3.61
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 NL4-3 infected in human MT4 cells after 3 days by luciferase reporter gene assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C(Cc1ccc(C(F)(F)F)cc1)NCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL4159520
- Molecule type: Small molecule
- Molecular weight: 489.63
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 5.04
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 810; units nM; pChEMBL 6.09

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc(CC(=O)NCCCCN2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1
- Properties:
- ChEMBL ID: CHEMBL4173135
- Molecule type: Small molecule
- Molecular weight: 477.74
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 5.32
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MK5
- Target name: MAP kinase-activated protein kinase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCOc1ccc(/C=C/c2cc(-c3cc4c(=O)[nH]cnc4[nH]3)ccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL461140
- Molecule type: Small molecule
- Molecular weight: 401.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.9
- LogP: 3.42
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: O=c1[nH]cnc2[nH]c(-c3ccnc(/C=C/c4ccc(CN5CCOCC5)cc4)c3)cc12
- Properties:
- ChEMBL ID: CHEMBL461139
- Molecule type: Small molecule
- Molecular weight: 413.48
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.9
- LogP: 3.32
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of Candida albicans ATCC 10231 assessed as reduction in yeast to mycelium formation by measuring reduction in hyphal growth at 0.25 MIC after 3 hrs by light microscopic method relative to control
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: Cc1ccc([N+](=O)[O-])c2c(NCCO)c3ccccc3nc12
- Properties:
- ChEMBL ID: CHEMBL4764561
- Molecule type: Unknown
- Molecular weight: 297.31
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.29
- LogP: 3.01
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.44

## 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: O=[N+]([O-])c1cccc2nc3ccccc3c(NCCO)c12
- Properties:
- ChEMBL ID: CHEMBL24333
- Molecule type: Small molecule
- Molecular weight: 283.29
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.29
- LogP: 2.7
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at Gq-coupled FFA1 (unknown origin) expressed in 1321N1 cells assessed as IP production at 10 uM incubated for 30 mins by homogeneous time-resolved FRET based assay
- Assay organism: Homo sapiens
- Assay cell type: 1321N1
- Target name: Free fatty acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cc(O)cc(-c2ccc(Oc3ccccc3)nc2)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5571529
- Molecular weight: 280.28
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.21
- LogP: 2.93
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.77

## 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: CCCc1ccc(CCc2cc(O)cc(=O)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL5565525
- Molecular weight: 257.33
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 53.09
- LogP: 2.82
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility of the compound
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: c1ccc2c3c([nH]c2c1)CNCC3
- Properties:
- ChEMBL ID: CHEMBL269236
- Preferred name: TRYPTOLINE
- Molecule type: Small molecule
- Molecular weight: 172.23
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 27.82
- LogP: 1.81
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: soluble label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text Soluble

## Query Molecule B
- Canonical SMILES: CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1C[C@@H]1NCCc2c1[nH]c1ccccc21
- Properties:
- ChEMBL ID: CHEMBL1271835
- Molecule type: Small molecule
- Molecular weight: 438.62
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 46.85
- LogP: 5.87
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of LTD4 (leukotriene) induced bronchospasm in the guinea pig when administered perorally (50 mg/kg)
- Assay organism: Cavia porcellus
- Target name: Cysteinyl leukotriene receptor
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cncc(C2=NCC(c3cccc(OCc4ccc5ccccc5n4)c3)O2)c1
- Properties:
- ChEMBL ID: CHEMBL63864
- Molecule type: Small molecule
- Molecular weight: 381.44
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.6
- LogP: 4.73
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: c1cc(OCc2ccc3ccccc3n2)cc(C2CN=C(c3ccncc3)O2)c1
- Properties:
- ChEMBL ID: CHEMBL304467
- Molecule type: Small molecule
- Molecular weight: 381.44
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.6
- LogP: 4.73
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cytopathic effect of HIV-1 RT containing the specified mutation 4X resistant to AZT in CEM-SS cells.
- Assay organism: Homo sapiens
- Assay cell type: CEM-SS
- Target name: CEM-SS
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)CCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
- Properties:
- ChEMBL ID: CHEMBL294840
- Molecule type: Small molecule
- Molecular weight: 525.38
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 97.36
- LogP: 5.36
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: COC(=O)CCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1
- Properties:
- ChEMBL ID: CHEMBL107200
- Molecule type: Small molecule
- Molecular weight: 614.28
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 97.36
- LogP: 5.58
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to ap2
- Assay organism: Homo sapiens
- Target name: Fatty acid-binding protein, adipocyte
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)Cc1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL212860
- Molecule type: Small molecule
- Molecular weight: 417.29
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 5.78
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: O=C(O)[C@@H](O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL378857
- Molecule type: Small molecule
- Molecular weight: 433.29
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.99
- LogP: 5.27
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 8.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHOK1 cell membranes after 60 mins by scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Neurotensin receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@]1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(=N)N)CCO[C@@H]1c1ccc(Br)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3915284
- Molecule type: Small molecule
- Molecular weight: 893.93
- Heavy atoms: 59
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 297.18
- LogP: 1.11
- Rotatable bonds: 23
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@]1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)CCO[C@@H]1c1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3959801
- Molecule type: Small molecule
- Molecular weight: 859.04
- Heavy atoms: 61
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 11
- TPSA: 353.29
- LogP: -0.82
- Rotatable bonds: 23
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: Reversible competitive inhibition of human cathepsin S using fluorogenic AMC-derived peptide substrate assessed as reduction in residual activity at pH 7.4 preincubated for 30 mins followed by substrate addition
- Assay organism: Homo sapiens
- Target name: Cathepsin S
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)n1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(N)cc2)nn1)C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4279759
- Molecule type: Small molecule
- Molecular weight: 1410.57
- Heavy atoms: 102
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 19
- TPSA: 542.75
- LogP: -1.93
- Rotatable bonds: 34
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.01

## 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 Ki; comment Not Active

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)NNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(N)cc1)C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4287663
- Molecule type: Small molecule
- Molecular weight: 1387.53
- Heavy atoms: 100
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 18
- TPSA: 553.17
- LogP: -2.68
- Rotatable bonds: 32
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse melanoma cell line B16F10 assessed as inhibition of cell viability measured after 24 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: B16-F10
- Target name: B16-F10
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CNCCCOc1c(Br)cc(-c2c[nH]c(=O)c(Cc3ccc(OC)c(Br)c3)n2)cc1Br
- Properties:
- ChEMBL ID: CHEMBL2316914
- Preferred name: Ma'edamine B
- Molecule type: Small molecule
- Molecular weight: 616.15
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.24
- LogP: 5.31
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42800; units nM; pChEMBL 4.37

## Query Molecule B
- Canonical SMILES: COc1ccc(Cc2nc(-c3cc(Br)c(OCCCN(C)C)c(Br)c3)c[nH]c2=O)cc1Br
- Properties:
- ChEMBL ID: CHEMBL2316916
- Preferred name: Ma'edamine A
- Molecule type: Small molecule
- Molecular weight: 630.18
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.45
- LogP: 5.65
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.53