jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT-15 cells after 72 hrs by EZ-Cytox colorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-15
- Target name: HCT-15
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2-c2nc(-c3cccc(Br)c3)cc(-c3ccccc3)c21
- Properties:
- ChEMBL ID: CHEMBL5202186
- Molecular weight: 412.29
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.96
- LogP: 6.39
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17860; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: OC1c2ccccc2-c2nc(-c3ccccc3Cl)cc(-c3ccccc3)c21
- Properties:
- ChEMBL ID: CHEMBL5208256
- Molecular weight: 369.85
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.12
- LogP: 6.13
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of Wistar rat peritoneal mast cell degradation assessed as anti-DNP IgE-induced histamine release at 0.01 to 10 uM after 15 mins fluorometric assay
- Assay organism: Rattus norvegicus
- Assay cell type: Mast cell
- Target name: Mast cell
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL582985
- Molecule type: Small molecule
- Molecular weight: 525.62
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 165.61
- LogP: 4.7
- Rotatable bonds: 25
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H](C)[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL566656
- Molecule type: Small molecule
- Molecular weight: 539.65
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 165.61
- LogP: 5.09
- Rotatable bonds: 25
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human NHLF cells assessed as cell growth after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NHLF
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(C(C(=O)NO)c2c(-c3ccc4ccccc4c3)[nH]c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3417559
- Molecule type: Small molecule
- Molecular weight: 435.53
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 68.36
- LogP: 5.69
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.25

## 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: O=C(NO)C(c1ccccc1)c1c(-c2ccc3ccccc3c2)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3417535
- Molecule type: Small molecule
- Molecular weight: 392.46
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 65.12
- LogP: 5.63
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HSV-1 DNA synthesis in virus-infected HeLa cells
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(Cl)cc(Nc2cc(Cl)cc(Cl)c2)n1
- Properties:
- ChEMBL ID: CHEMBL52943
- Molecule type: Small molecule
- Molecular weight: 289.55
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.83
- LogP: 3.76
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45000; units nM; pChEMBL 4.35

## Query Molecule B
- Canonical SMILES: OCCOCn1cnc2c(Cl)nc(Nc3cc(Cl)cc(Cl)c3)nc21
- Properties:
- ChEMBL ID: CHEMBL298991
- Molecule type: Small molecule
- Molecular weight: 388.64
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.09
- LogP: 3.5
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to recombinant soluble HLA-DR1 expressed in human T2 cells assessed as increase in fluorescence lifetime at 1 uM by fluorescence lifetime imaging microscopy
- Assay cell type: T2
- Target name: HLA class II histocompatibility antigen, DRB1-15 beta chain
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CN1C(=O)c2cc3ccc(N(C)C)cc3cc2C1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1253323
- Molecule type: Protein
- Molecular weight: 1099.28
- Heavy atoms: 77
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 16
- TPSA: 418.87
- LogP: -3.07
- Rotatable bonds: 30
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.02

## 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: CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CN1C(=O)c2ccc(N(C)C)cc2C1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1253322
- Molecule type: Protein
- Molecular weight: 1049.22
- Heavy atoms: 73
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 16
- TPSA: 418.87
- LogP: -4.23
- Rotatable bonds: 30
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal full length recombinant human PAD4 expressed in Escherichia coli Rosetta cells
- Assay organism: Homo sapiens
- Target name: Protein-arginine deiminase type-4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(CCl)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1962361
- Molecule type: Small molecule
- Molecular weight: 310.79
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 108.07
- LogP: 0.86
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6000; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: N=C(CF)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1962723
- Molecule type: Small molecule
- Molecular weight: 294.33
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 108.07
- LogP: 0.59
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI cells assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate at 0.03 to 0.12 uM preincubated with enzyme for 10 mins followed by addition of substrate and measured after 15 mins by fluorescence spectrophotometry relative to control
- Assay organism: Homo sapiens
- Assay cell type: BTI
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Oc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4787352
- Molecule type: Unknown
- Molecular weight: 404.42
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 125.68
- LogP: 0.26
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.38

## 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: OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL465208
- Preferred name: SALIDROSIDE
- Molecule type: Small molecule
- Molecular weight: 300.31
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 119.61
- LogP: -1.25
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human K562 cells assessed as accumulation at subG1 phase at 2 times IC50 after 24 to 72 hrs in presence of caspase-8 inhibitor Z-IETD-FMK by propidium iodide staining based flow cytometry
- 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(NCc1cccs1)c1ccc(/C=C/C(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4249018
- Molecule type: Small molecule
- Molecular weight: 477.54
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.31
- LogP: 5.35
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.26

## 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(Nc1ccccc1O)c1ccc(/C=C/C(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4241282
- Molecule type: Small molecule
- Molecular weight: 473.48
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.54
- LogP: 5.32
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against NNRTI-resistant Human immunodeficiency virus 1 harboring reverse transcriptase K103N mutation infected in human MT4 cells assessed decrease in p24 level after 7 days by ELISA
- 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: CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL436546
- Molecule type: Small molecule
- Molecular weight: 364.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.09
- LogP: 3.43
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.7

## 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 EC50; relation =; value 2398; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: CC1CCCCC1Oc1cc(CCc2ccccc2)[nH]c(=O)c1I
- Properties:
- ChEMBL ID: CHEMBL2337436
- Molecule type: Small molecule
- Molecular weight: 437.32
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.09
- LogP: 4.72
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human NaV1.5 expressed in HEK293 cells assessed as decrease in sodium current amplitude at -120 mV holding potential by Qpatch assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium channel protein type 5 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1sc(-c2ccccc2Cl)cc1C(=O)N[C@@H](CN)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4443422
- Molecule type: Unknown
- Molecular weight: 370.91
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 55.12
- LogP: 4.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: NC[C@H](Oc1noc2ccc(-c3ccccc3Cl)nc12)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4528547
- Molecule type: Unknown
- Molecular weight: 365.82
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 74.17
- LogP: 4.62
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of NorA efflux pump in Staphylococcus aureus K2378 overexpressing NorA efflux pump overexpressing NorA efflux pump assessed as increase in berberine accumulation at 3 uM
- Assay organism: Staphylococcus aureus
- Target name: Quinolone resistance protein NorA
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: COC1=C(OC)c2c[n+]3c(c(OCc4ccccc4-c4cc5cc([N+](=O)[O-])ccc5[nH]4)c2CC1)-c1cc2c(cc1CC3)OCO2.[Br-]
- Properties:
- ChEMBL ID: CHEMBL555456
- Molecule type: Small molecule
- Molecular weight: 684.54
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 108.96
- LogP: 3.47
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- 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: COc1ccc2c(Cc3ccccc3-c3cc4cc([N+](=O)[O-])ccc4[nH]3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Br-]
- Properties:
- ChEMBL ID: CHEMBL539923
- Molecule type: Small molecule
- Molecular weight: 666.53
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.73
- LogP: 3.75
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human MAPK2 at 10 umol/L
- Assay organism: Homo sapiens
- Target name: MAP kinase-activated protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C(=O)N(C)C)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL525203
- Molecule type: Small molecule
- Molecular weight: 484.56
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.98
- LogP: 4.52
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.4

## 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: COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL502835
- Preferred name: NINTEDANIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 539.64
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 94.22
- LogP: 3.62
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of CB1-dependent cannabinoid-mediated hypomobility in Swiss Webster mouse at 10 mg/kg, ip
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCP(=O)(F)OC(C)C
- Properties:
- ChEMBL ID: CHEMBL333149
- Preferred name: ISOPROPYL DODECYLFLUOROPHOSPHONATE
- Molecule type: Small molecule
- Molecular weight: 294.39
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 6.49
- Rotatable bonds: 13
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.29

## 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: CS(=O)(=O)O.Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3
- Properties:
- ChEMBL ID: CHEMBL1222317
- Molecule type: Small molecule
- Molecular weight: 522.62
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 98.07
- LogP: 4.1
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human BT474 cells after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: BT-474
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](N)C(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3218532
- Molecule type: Small molecule
- Molecular weight: 534.62
- Heavy atoms: 39
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 6
- TPSA: 203.65
- LogP: 1.5
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46000; units nM; pChEMBL 4.34

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H](N)C(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)O)c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3218738
- Molecule type: Small molecule
- Molecular weight: 621.76
- Heavy atoms: 44
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 7
- TPSA: 212.52
- LogP: 1.2
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]raclopride from dopamine D2 receptor in rat caudate membranes
- Assay organism: Rattus norvegicus
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc3cc(F)ccc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL234449
- Molecule type: Small molecule
- Molecular weight: 433.53
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.8
- LogP: 3.9
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 704; units nM; pChEMBL 6.15

## Query Molecule B
- Canonical SMILES: NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3cc(F)ccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL83617
- Molecule type: Small molecule
- Molecular weight: 419.5
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.35
- LogP: 4.2
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.38