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: Inhibitory concentration against Glucocorticoid receptor
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL410683
- Preferred name: GUGGULSTERONE
- Molecule type: Small molecule
- Molecular weight: 312.45
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 4.64
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 252; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: C/C=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL402063
- Preferred name: E-GUGGULSTERONE
- Molecule type: Small molecule
- Molecular weight: 312.45
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 4.64
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by fluorescence polarization competition assay
- Assay organism: Rattus norvegicus
- Target name: Protein S100-B
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(Oc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL289577
- Molecule type: Small molecule
- Molecular weight: 369.43
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 124.76
- LogP: 4.2
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 66600; units nM; pChEMBL 4.18

## Query Molecule B
- Canonical SMILES: N=C(NCCCCCCCN)c1ccc(OCCCCCCCCOc2ccc(C(=N)NCCCCCCCN)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3764285
- Molecule type: Small molecule
- Molecular weight: 608.92
- Heavy atoms: 44
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 142.26
- LogP: 7.13
- Rotatable bonds: 27
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 4.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of human LXR-alpha expressed in HEK293 cells coexpressing with pGL4.1-DR4-Luc after 24 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Oxysterols receptor LXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)cc2c1OC(C)(C)C(O)C2
- Properties:
- ChEMBL ID: CHEMBL3314593
- Molecule type: Small molecule
- Molecular weight: 476.61
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 6.19
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)cc2c1OC(C(C)(C)O)C2
- Properties:
- ChEMBL ID: CHEMBL3314592
- Molecule type: Small molecule
- Molecular weight: 476.61
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 6.19
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human PNP assessed as inhibition constant by HTRF assay
- Assay organism: Homo sapiens
- Target name: Purine nucleoside phosphorylase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ncn([C@@H]2OC(CO)[C@@H](O)[C@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL5562938
- Molecular weight: 243.22
- Heavy atoms: 17
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 150.5
- LogP: -2.83
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: NC1=Nc2c(nc(N)[nH]c2=O)C1[C@@H]1O[C@H](CI)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5570904
- Molecular weight: 407.17
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 159.84
- LogP: -1.64
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at CXCR4 receptor in human SupT1 cells assessed as inhibition of SDF-1alpha-induced chemotaxis at preincubated for 2 hrs followed by SDF-1alpha-induction and measured after 3 hrs by CellTiter-Blue assay
- Assay organism: Homo sapiens
- Target name: C-X-C chemokine receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4542285
- Molecule type: Unknown
- Molecular weight: 2877.35
- Heavy atoms: 202
- Hydrogen bond donors: 49
- Hydrogen bond acceptors: 42
- TPSA: 1338.45
- LogP: -16.51
- Rotatable bonds: 99
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2870; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)CCCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4521504
- Molecule type: Unknown
- Molecular weight: 2856.37
- Heavy atoms: 201
- Hydrogen bond donors: 48
- Hydrogen bond acceptors: 40
- TPSA: 1292.37
- LogP: -13.6
- Rotatable bonds: 101
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Stimulation of Phomopsis obscurans growth at 30 to 300 uM after 120 hr by microplate photometric analysis
- Assay organism: Phomopsis obscurans
- Target name: Phomopsis obscurans
- Target type: ORGANISM
- Target organism: Phomopsis obscurans

## Reference Molecule A
- Canonical SMILES: O=c1ccc2ccc(O)cc2o1
- Properties:
- ChEMBL ID: CHEMBL51628
- Preferred name: UMBELLIFERONE
- Molecule type: Small molecule
- Molecular weight: 162.14
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 1.5
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: O=c1cc(O)c2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL301141
- Preferred name: 4-HYDROXYCOUMARINS
- Molecule type: Small molecule
- Molecular weight: 162.14
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 1.5
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human TK10 cells after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: TK-10
- Target name: TK-10
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1cccc(-c2ccc(-c3ccnc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)cn2)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL1164847
- Molecule type: Small molecule
- Molecular weight: 596.92
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 108.9
- LogP: 7.27
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16800; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: CC(=O)c1ccccc1-c1ccc(-c2ccnc(NC(=O)Nc3cc(N4CCOCC4)cc(C(F)(F)F)c3)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL1163290
- Molecule type: Small molecule
- Molecular weight: 562.55
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 109.34
- LogP: 5.91
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against asexual blood stages of Plasmodium falciparum 3D7 infected in human erythrocytes incubated for 3 days by ELISA
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CSc1ccc(C(SCC(=O)NO)P(=O)(O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL4474216
- Molecule type: Unknown
- Molecular weight: 323.33
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 106.86
- LogP: 1.82
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 99; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: CN(O)C(=O)CSC(c1cc(F)cc(F)c1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL4590343
- Molecule type: Unknown
- Molecular weight: 327.25
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 98.07
- LogP: 1.72
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of p-gp in human KB/VCR cells assessed as potentiation of vincristine-induced cytotoxicity at 5 uM after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: KB/VCR
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL6966
- Preferred name: VERAPAMIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.61
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.95
- LogP: 5.09
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.42

## 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: COc1ccc(CCNCCC[C@](C)(O)[C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2398181
- Molecule type: Small molecule
- Molecular weight: 599.9
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 91.18
- LogP: 6.38
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus ATCC65385 assessed as growth inhibition after 20 hrs by broth microdilution method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccc(F)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4856691
- Molecule type: Unknown
- Molecular weight: 573.84
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.94
- LogP: 8.13
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.73
- 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 MIC50; comment Not Active

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7cccc8[nH]ccc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4873738
- Molecule type: Unknown
- Molecular weight: 594.89
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.73
- LogP: 8.47
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity was tested on 5-hydroxytryptamine 1A receptor using radioligand [3H]5-HT binding assay.
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: c1ccc(CC2CCN(CCCCC3CCCc4ccccc43)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL336378
- Molecule type: Small molecule
- Molecular weight: 361.57
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 6.23
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 285; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: CCCN(CCC)C1CCc2cccc(O)c2C1
- Properties:
- ChEMBL ID: CHEMBL56
- Preferred name: 8-OH-DPAT
- Molecule type: Small molecule
- Molecular weight: 247.38
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.37
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 8.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in C57BL/6 mouse xenografted with mouse LLC cells at 25 to 50 mg/kg/day, ip administered on day 9 to day 13 of tumor implantation
- Assay organism: Mus musculus
- Assay cell type: LLC
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1c2c3cc(NC(=O)CNC(=O)[C@@H]4CCCN4)ccc3nc-2n(C)c2ccccc12.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL3216792
- Molecule type: Small molecule
- Molecular weight: 488.42
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 88.05
- LogP: 3.79
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.41

## 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: Cc1c2c3cc(NC(=O)CNC(=O)CN)ccc3nc-2n(C)c2ccccc12.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL3217221
- Molecule type: Small molecule
- Molecular weight: 448.35
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 102.04
- LogP: 3
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human GABAB expressed in HEK293T cells co-transfected with human CaV2.2 channel assessed as inhibition of CaV2.2-mediated Ba2+ peak-current amplitude at -80 to 10 mV holding potential after 72 hrs by whole cell patch clamp assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: GABA-B receptor
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4856595
- Molecule type: Unknown
- Molecular weight: 1807.01
- Heavy atoms: 123
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 29
- TPSA: 774.06
- LogP: -9.59
- Rotatable bonds: 23
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.02

## 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: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CC#CC[C@@H](NC(=O)CN)C(=O)N[C@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4847170
- Molecule type: Unknown
- Molecular weight: 1766.9
- Heavy atoms: 123
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 27
- TPSA: 774.06
- LogP: -10.19
- Rotatable bonds: 23
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI
- Label type: binary
- Binary semantics: toxic
- Target name: Lactobacillus jensenii
- Target type: ORGANISM
- Target organism: Lactobacillus jensenii

## Reference Molecule A
- Canonical SMILES: O=c1cc(Cc2cccc3ccccc23)c(C2CC2)c2n1C(n1cc(-c3ccccc3)nn1)CS2
- Properties:
- ChEMBL ID: CHEMBL4074384
- Molecule type: Small molecule
- Molecular weight: 476.61
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.71
- LogP: 5.88
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.32

## 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 GI; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: Nc1c(Cc2cccc3ccccc23)c(C2CC2)c2n(c1=O)C(n1cc(-c3ccccc3)nn1)CS2
- Properties:
- ChEMBL ID: CHEMBL4087188
- Molecule type: Small molecule
- Molecular weight: 491.62
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.73
- LogP: 5.46
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0