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: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the absence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
- Assay tissue: Forebrain
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCCl
- Properties:
- ChEMBL ID: CHEMBL151864
- Molecule type: Small molecule
- Molecular weight: 380.02
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 6.88
- Rotatable bonds: 17
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.17

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

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 387; units nM; pChEMBL 6.41

## Query Molecule B
- Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL150942
- Molecule type: Small molecule
- Molecular weight: 359.6
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 7.05
- Rotatable bonds: 14
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antibacterial activity against methicillin resistant Staphylococcus aureus USA300 JE2 incubated for 17 hrs by growth rate method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=S)Nc4ccc(C(F)(F)F)cc4)CC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL4540097
- Molecule type: Unknown
- Molecular weight: 534.54
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.81
- LogP: 4.71
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2800; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cccc(Cl)c4)CC3)nc21
- Properties:
- ChEMBL ID: CHEMBL583257
- Molecule type: Small molecule
- Molecular weight: 472.96
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.59
- LogP: 2.68
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as inhibition of cell viability incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nc2ccc(-c3cccc(CO)c3)cc2s1)c1ccccc1Br
- Properties:
- ChEMBL ID: CHEMBL4647475
- Molecule type: Unknown
- Molecular weight: 439.33
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.22
- LogP: 5.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 57500; units nM; pChEMBL 4.24

## Query Molecule B
- Canonical SMILES: O=C1OC(O)C(c2cc3ccccc3s2)=C1Br
- Properties:
- ChEMBL ID: CHEMBL390538
- Molecule type: Small molecule
- Molecular weight: 311.16
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.53
- LogP: 2.88
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 4.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DGAT1 in human HEK293 cells using [13C18]oleic acid as substrate assessed as decrease in triacylglycerol synthesis preincubated for 15 mins followed by [13C18]oleic acid addition measured after 2 hrs by LC/MS/MS analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Diacylglycerol O-acyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(N2CCOc3ncnc(N)c3C2=O)cc(C)c1C#CC(C)(C)CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4126331
- Molecule type: Small molecule
- Molecular weight: 408.46
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 118.64
- LogP: 2.57
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 26; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: CC(=O)C[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4126883
- Molecule type: Small molecule
- Molecular weight: 394.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 98.41
- LogP: 3.35
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus 15981 assessed as inhibition of biofilm formation at 10 ug/ml incubated for 5 hrs by confocal microscopic analysis
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C2CCCCC2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL5647331
- Molecular weight: 1324.68
- Heavy atoms: 94
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 16
- TPSA: 473.36
- LogP: -1.09
- Rotatable bonds: 35
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- 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: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL262777
- Preferred name: VANCOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1449.27
- Heavy atoms: 101
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 25
- TPSA: 530.49
- LogP: 0.11
- Rotatable bonds: 13
- Ring count: 12
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PLC-PRF-5 cells by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: PLC-PRF-5
- Target name: PLC-PRF-5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1O[C@@H](O[C@H]2CC[C@H](O[C@@]3(C)CC(=O)[C@]4(O)C5=C(C=C[C@]4(O)C3)C(=O)c3c(ccc([C@H]4C[C@H]6O[C@H]7CC(=O)[C@H](C)O[C@@H]7O[C@@H]6[C@@H](C)O4)c3O)C5=O)O[C@H]2C)C=CC1=O
- Properties:
- ChEMBL ID: CHEMBL5284106
- Molecular weight: 820.84
- Heavy atoms: 59
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 16
- TPSA: 219.88
- LogP: 2.72
- Rotatable bonds: 5
- Ring count: 9
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.39

## 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 244; units nM; pChEMBL 6.61

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Candida albicans at 10 ug/ml by disk diffusion assay
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: C=C1CC[C@@H]2[C@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O
- Properties:
- ChEMBL ID: CHEMBL502702
- Molecule type: Small molecule
- Molecular weight: 612.71
- Heavy atoms: 43
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 184.6
- LogP: 0.31
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.15

## 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: C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL186141
- Preferred name: ANDROGRAPHOLIDE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 350.46
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 1.96
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP3A4
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(C#N)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
- Properties:
- ChEMBL ID: CHEMBL4647791
- Molecule type: Unknown
- Molecular weight: 464.44
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 108.96
- LogP: 4.88
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24000; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: Cc1nc2c(-c3nnc[nH]3)cc(-c3ccncc3)cc2n1-c1ccnc2c(F)ccc(F)c12
- Properties:
- ChEMBL ID: CHEMBL4634167
- Molecule type: Unknown
- Molecular weight: 439.43
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.17
- LogP: 5.01
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
- Assay organism: Homo sapiens
- Assay cell type: S2
- Target name: Prolyl endopeptidase FAP
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4876026
- Molecule type: Unknown
- Molecular weight: 688.74
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 202.2
- LogP: 1.4
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.31; units nM; pChEMBL 9.51

## Query Molecule B
- Canonical SMILES: Cc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL4859756
- Molecule type: Unknown
- Molecular weight: 472.55
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.47
- LogP: 2.46
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 9.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at GluN2B/GluN1a receptor (unknown origin) expressed in mouse L(tk-) cells assessed as cytoprotection against glycine/(S)-glutamate-induced cell death preincubated for 30 mins followed by glycine/(S)-glutamate addition measured after 6 hrs by LDH assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL305187
- Preferred name: IFENPRODIL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 325.45
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 3.77
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 590; units nM; pChEMBL 6.23

## Query Molecule B
- Canonical SMILES: Oc1ccc2c(c1)CCC(NCCCCc1ccccc1)CC2
- Properties:
- ChEMBL ID: CHEMBL4284348
- Molecule type: Small molecule
- Molecular weight: 309.45
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 32.26
- LogP: 4.25
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV-2 ROD strain infected in human MT4 cells assessed as reduction in virus-induced cytopathogenicity by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL141
- Preferred name: LAMIVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 229.26
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.37
- LogP: -0.59
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiangiogenic activity in human MCF7 cells assessed as downregulation of STAT3 protein expression at 4 uM after 24 hrs by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)CCCCCOc3ccc5nc(C)n(-c6ccc(F)cc6)c(=O)c5c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2443252
- Molecule type: Small molecule
- Molecular weight: 779.82
- Heavy atoms: 57
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 145.67
- LogP: 6.32
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.11

## 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: COc1ccc(-n2c(C)nc3ccc(OCCCCCC(=O)N[C@@H]4c5cc6c(cc5[C@@H](c5cc(OC)c(OC)c(OC)c5)[C@H]5C(=O)OC[C@@H]54)OCO6)cc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2443249
- Molecule type: Small molecule
- Molecular weight: 791.85
- Heavy atoms: 58
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 154.9
- LogP: 6.19
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK cells incubated for 1 hr by Cheng-Prusoff analysis based microbeta scintillation counting method
- Assay organism: Homo sapiens
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c(-c2ccc(F)cc2)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccc(F)cc34)C1)CCCC2
- Properties:
- ChEMBL ID: CHEMBL4582567
- Molecule type: Unknown
- Molecular weight: 532.64
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.03
- LogP: 5.43
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1047; units nM; pChEMBL 5.98

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2c3n(c(=O)n(CCCCN4CCCC(c5c[nH]c6ccc(OC)cc56)C4)c2=O)CCCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL4471755
- Molecule type: Unknown
- Molecular weight: 556.71
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.49
- LogP: 5.17
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CP55960 from human cloned CB2 receptor after 60 mins by scintillation spectroscopy
- Assay organism: Homo sapiens
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC1(C(=O)Nc2cc(CN3CCOCC3)c(C)cn2)CCC1
- Properties:
- ChEMBL ID: CHEMBL577489
- Molecule type: Small molecule
- Molecular weight: 317.43
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 2.74
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 45; units nM; pChEMBL 7.35

## Query Molecule B
- Canonical SMILES: CCC1(C(=O)Nc2cc(CN3CCOCC3)c(C)cn2)CCCC1
- Properties:
- ChEMBL ID: CHEMBL567731
- Molecule type: Small molecule
- Molecular weight: 331.46
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 3.13
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 7.89