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: Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Prostaglandin E synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ncc[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL2152712
- Preferred name: LY-3031207
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 334.81
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.88
- LogP: 2.98
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.8

## 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 744; units nM; pChEMBL 6.13

## Query Molecule B
- Canonical SMILES: CC(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ncc[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL2152711
- Molecule type: Small molecule
- Molecular weight: 320.78
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.88
- LogP: 2.59
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth 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: C/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@H](O)C[C@H]1OC(=O)C=C[C@H]1CC
- Properties:
- ChEMBL ID: CHEMBL1779811
- Preferred name: PIRONETIN
- Molecule type: Small molecule
- Molecular weight: 324.46
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 3.5
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCCc1cn(CC[C@H](C[C@H](O)C[C@@H]2CC=CC(=O)O2)OC)nn1
- Properties:
- ChEMBL ID: CHEMBL3338673
- Molecule type: Small molecule
- Molecular weight: 651.76
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 132.62
- LogP: 4.91
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of NAAA in human RT112 cells assessed as increase in N-oleoylethanolamide level at 40 uM after 24 hrs by HPLC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay cell type: RT-112
- Target name: N-acylethanolamine-hydrolyzing acid amidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCNC(=O)CCO
- Properties:
- ChEMBL ID: CHEMBL423904
- Molecule type: Small molecule
- Molecular weight: 299.5
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 4.58
- Rotatable bonds: 16
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.41

## 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: CCCCCCCCCCCCCCCNC(=O)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL3885083
- Molecule type: Small molecule
- Molecular weight: 347.54
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 6.21
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of (3-125I-Tyr11)-SRIF-28 from human SSTR5 expressed in CHO-K1 cell membranes by filtration binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Somatostatin receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cc(CN2CCC(Oc3nccc(Cl)n3)CC2)cc(OCC)c1-c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4281620
- Molecule type: Small molecule
- Molecular weight: 485.99
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 56.71
- LogP: 5.78
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.36

## 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 IC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: CCOc1cc(CN2CCC(C3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)cc(OCC)c1-c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4278161
- Molecule type: Small molecule
- Molecular weight: 580.77
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 59.08
- LogP: 6.6
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 9.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to inhibit the proliferation of human T-lymphocyte CEM cells by 50% in presence exogenous necleoside Ado (100 uM).
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C=C1[C@H](n2cnc3c(N)nc(N)nc32)O[C@H](CO)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2367561
- Molecule type: Small molecule
- Molecular weight: 278.27
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 145.33
- LogP: -1.2
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21000; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: C=C1[C@H](n2cnc3c(O)nc(N)nc32)O[C@H](CO)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2367564
- Molecule type: Small molecule
- Molecular weight: 279.26
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 139.54
- LogP: -1.08
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kdelta (unknown origin)
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCO[C@@H]1C[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)N(c2ncnc(N)c2C#N)C1
- Properties:
- ChEMBL ID: CHEMBL5186415
- Molecular weight: 499.96
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 122.95
- LogP: 3.81
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 67; units nM; pChEMBL 7.17

## Query Molecule B
- Canonical SMILES: N#Cc1c(N)ncnc1N1[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccnc2)C[C@@H]2CCCC[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL5177191
- Molecular weight: 498.98
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 126.61
- LogP: 4.19
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of salivation in sc dosed cynomolgus monkey
- Assay organism: Macaca fascicularis
- Target name: Cynomolgus monkey
- Target type: ORGANISM
- Target organism: Macaca fascicularis

## Reference Molecule A
- Canonical SMILES: CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](CN1CC[C@H](N3C(=O)Cc4ccccc43)C1)C2
- Properties:
- ChEMBL ID: CHEMBL2336059
- Molecule type: Small molecule
- Molecular weight: 397.52
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.09
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CCCCCCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(O)C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2336050
- Preferred name: XANOMELINE TARTRATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 431.51
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 153.31
- LogP: 1.09
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human Jurkat cells at 50 uM
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](Oc1ccc2ncc(/C=C/c3nn[nH]n3)c(C3CC3)c2c1)c1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL5086588
- Molecule type: Unknown
- Molecular weight: 452.35
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.58
- LogP: 6.24
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.37

## 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: C[C@H](Oc1ccc2ncc(/C=C/c3nn[nH]n3)c(C(F)F)c2c1)c1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL5093248
- Molecule type: Unknown
- Molecular weight: 462.29
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.58
- LogP: 6.3
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Biodistribution in lung of BALB/c mouse xenografted with human Colon 26 cells at 37 kBq, iv measured upto 96 hrs by auto-well gamma counter analysis
- Assay organism: Mus musculus
- Assay tissue: Lung
- Assay cell type: Colon 26
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H](Cc1ccc(O)c([125I])c1)C(=O)O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
- Properties:
- ChEMBL ID: CHEMBL5187560
- Molecular weight: 945.83
- Heavy atoms: 64
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 143.99
- LogP: 12.06
- Rotatable bonds: 9
- Ring count: 10
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.09

## 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: Oc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1[125I]
- Properties:
- ChEMBL ID: CHEMBL5187905
- Molecular weight: 754.65
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.59
- LogP: 11.63
- Rotatable bonds: 4
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HIV2 ROD infected in human CEM cells assessed as reduction in virus- induced cytopathicity incubated for 4 to 5 days by microscopy based virus syncytium formation assay
- Assay organism: Human immunodeficiency virus 2
- Assay cell type: CCRF-CEM
- Target name: Human immunodeficiency virus 2
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 2

## Reference Molecule A
- Canonical SMILES: O=C(Cn1c(=O)ccn(CCCCCOc2ccc(Br)cc2)c1=O)Nc1ccc(C(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3623867
- Molecule type: Small molecule
- Molecular weight: 590.47
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 99.4
- LogP: 4.89
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.19

## 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: O=C(Cn1c(=O)ccn(CCCCCOc2cccc(Br)c2)c1=O)Nc1ccc(Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3623856
- Molecule type: Small molecule
- Molecular weight: 578.46
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 91.56
- LogP: 5.45
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human CD34-positive blood stem/progenitor cells at 0.3 to 30 uM after 10 to 14 days by inverted light microscopic analysis
- Assay organism: Homo sapiens
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c(C(C#CCCc2ccc(O[Si](C)(C)C(C)(C)C)cc2)CC(=O)c2ccc(OC(C)=O)cc2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL3092022
- Molecule type: Unknown
- Molecular weight: 616.83
- Heavy atoms: 44
- Hydrogen bond acceptors: 7
- TPSA: 80.29
- LogP: 8.01
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.07

## 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: COc1cc(OC)c(C(C#CCCc2ccc(O[Si](C)(C)C(C)(C)C)cc2)CC(=O)c2ccc(O)cc2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL3092023
- Molecule type: Unknown
- Molecular weight: 574.79
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.22
- LogP: 7.79
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Tyrosine-protein kinase Lyn
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL598797
- Preferred name: CUDC-101
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 434.5
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 105.6
- LogP: 4.2
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 840; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL605003
- Molecule type: Small molecule
- Molecular weight: 371.46
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 82.27
- LogP: 2.64
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Spontaneous motor activity in ICR mouse at 50 mg/kg, po
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)=C[C@@H]1CO[C@]23C[C@@]4(CO2)[C@@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@H]6OC[C@H](O)[C@H](O[C@H]7O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL390537
- Preferred name: BACOPASIDE I
- Molecule type: Small molecule
- Molecular weight: 979.15
- Heavy atoms: 67
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 19
- TPSA: 299.28
- LogP: 0.29
- Rotatable bonds: 11
- Ring count: 9
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.08

## 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: CC(C)=CC1C[C@](C)(O)[C@@H]2[C@@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]34CO[C@@]2(C4)O1
- Properties:
- ChEMBL ID: CHEMBL225190
- Preferred name: BACOPASIDE VII
- Molecule type: Small molecule
- Molecular weight: 899.08
- Heavy atoms: 63
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 17
- TPSA: 255.91
- LogP: 0.61
- Rotatable bonds: 9
- Ring count: 9
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration against Retinoic acid receptor RXR-alpha
- Target name: Retinoic acid receptor RXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=C(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL24966
- Molecule type: Small molecule
- Molecular weight: 362.51
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 6.58
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 86; units nM; pChEMBL 7.07

## Query Molecule B
- Canonical SMILES: CC1(C)CCC(C)(C)c2cc(C(C)(C)c3ccc(C(=O)O)cc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL114319
- Molecule type: Small molecule
- Molecular weight: 350.5
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 6.06
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
- Target name: Glutamate receptor ionotropic, NMDA 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1nc2c(O)nc3ccc([N+](=O)[O-])cc3n2n1
- Properties:
- ChEMBL ID: CHEMBL311860
- Molecule type: Small molecule
- Molecular weight: 275.18
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 143.75
- LogP: 0.59
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 79400; units nM; pChEMBL 4.1

## Query Molecule B
- Canonical SMILES: O=C(O)c1nc2c(O)nc3cc(C(F)(F)F)ccc3n2n1
- Properties:
- ChEMBL ID: CHEMBL84283
- Molecule type: Small molecule
- Molecular weight: 298.18
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.61
- LogP: 1.7
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.24