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 human recombinant PDGFRbeta
- Assay organism: Homo sapiens
- Target name: Platelet-derived growth factor receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C2=C(c3cn(CC(O)CO)c4ccccc34)CNC2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL453593
- Molecule type: Small molecule
- Molecular weight: 438.48
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 102.18
- LogP: 2.06
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40000; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL201511
- Preferred name: MALEIMIDE
- Molecule type: Small molecule
- Molecular weight: 378.38
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.65
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at PAR1 in human platelet rich plasma assessed as inhibition of haTRAP-induced platelet aggregation preincubated for 1 hr followed by haTRAP addition measured for 10 mins by spectrophotometric analysis
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Proteinase-activated receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NCC2(C[C@@H]3CCCC[C@@H]3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)O1
- Properties:
- ChEMBL ID: CHEMBL3091981
- Molecule type: Small molecule
- Molecular weight: 392.47
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.22
- LogP: 5.21
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 210; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: CN(C1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL3091980
- Molecule type: Small molecule
- Molecular weight: 428.57
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 50.27
- LogP: 4.99
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR gamma
- Target name: Retinoic acid receptor RXR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL705
- Preferred name: ALITRETINOIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 300.44
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.6
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL38
- Preferred name: TRETINOIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 300.44
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.6
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DAMGO from human mu-opioid receptor expressed in CHO cells after 60 mins by scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCC[C@@]6(O)[C@@H](C7)N(CC6CCC6)CC8)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL1774950
- Molecule type: Small molecule
- Molecular weight: 821.07
- Heavy atoms: 60
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 125.84
- LogP: 7.2
- Rotatable bonds: 15
- Ring count: 10
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.82; units nM; pChEMBL 9.09

## Query Molecule B
- Canonical SMILES: Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
- Properties:
- ChEMBL ID: CHEMBL301160
- Preferred name: BUTORPHAN
- Molecule type: Small molecule
- Molecular weight: 311.47
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 4.25
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 9.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
- Assay organism: Homo sapiens
- Assay cell type: 1321-N1
- Target name: P2X purinoceptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(C(=O)N2c3ccccc3Oc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL2180158
- Molecule type: Small molecule
- Molecular weight: 302.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.56
- LogP: 4.35
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10800; units nM; pChEMBL 4.97

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL1163419
- Preferred name: TNP-ATP
- Molecule type: Small molecule
- Molecular weight: 717.26
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 19
- TPSA: 392.54
- LogP: -1.09
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 2
- Formal charge: -1
- Fraction Csp3: 0.38
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro effective concentration towards human Melanocortin 5 receptor (MC5R) was determined by a SPA-based cAMP assay in melanoma cells
- Target name: Melanocortin receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](N)Cc2c[nH]cn2)CC1
- Properties:
- ChEMBL ID: CHEMBL446941
- Molecule type: Small molecule
- Molecular weight: 545.68
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 130.41
- LogP: 2.95
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL13910
- Molecule type: Small molecule
- Molecular weight: 649.79
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 133.49
- LogP: 4.42
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Caspase Activity Assay: Caspase-1 was diluted to 10 U/μl in assay buffer consisting of 50 mM HEPES, pH 7.4, 100 mM NaCl, 0.1% CHAPS, 1 mM EDTA, 10% glycerol and 10 mM DTT.Reaction Conditions:45 μl of assay buffer was added into ½ volume microtiter plate. The plate was allowed to equilibrate to assay temperature. 5 μl of Caspase-1 (10 U/μl) was added to each appropriate well. Two 2 blank wells containing just assay buffer without Caspase-1 were included on the plate.The reaction was started by the addition of 50 μl Ac-YVAD-pNA substrate, for a final substrate concentration of 200 μM. The reaction was continuously monitored at 405 nm.The data was graphed as OD405 nm vs time, and the slope was determined over the linear portion of the curve. The rates in OD/min were converted to substrate/min using an extinction coefficient for p-nitroaniline of 10,500 M-1 cm-1, and were adjusted for pathlength of sample. Similarly, assays were conducted for Caspase-3, Caspase-8 and Caspase-9.
- Assay organism: Homo sapiens
- Target name: Caspase-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
- Properties:
- ChEMBL ID: CHEMBL5822466
- Molecular weight: 561.51
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 133.32
- LogP: 1.16
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7; comment 1207803

## Query Molecule B
- Canonical SMILES: O=C(O)C[C@H](NC(=O)CN1CCN(Cc2ccccc2)C(=O)C1)C(=O)COc1c(F)c(F)cc(F)c1F
- Properties:
- ChEMBL ID: CHEMBL6026985
- Molecular weight: 525.46
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 116.25
- LogP: 1.49
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human androgen receptor transfected in African green monkey CV-1 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of 5alpha-dihydro-11-keto testosterone induced response incubated for 22 hrs by luciferase detection reagent based assay
- Assay organism: Homo sapiens
- Assay cell type: CV-1
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL1276308
- Preferred name: MIFEPRISTONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 429.6
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 5.41
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: Cc1ncccc1Nc1ccc2c(c1)CCC1=C3C[C@@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5614270
- Molecular weight: 450.63
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.15
- LogP: 6.81
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HPSE in human HT1080 cells assessed as reduction in MMP9 mRNA expression after 24 hrs by qPCR analysis relative to control
- Assay organism: Homo sapiens
- Target name: Heparanase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)Nc4ccc(-c5nc6cc(CC(=O)O)ccc6o5)cc4F)c(F)c3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL4283251
- Molecule type: Small molecule
- Molecular weight: 598.52
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 167.79
- LogP: 6.48
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.15

## 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(C(=O)Nc2ccc(CNc3ccc(-c4nc5cc(CC(=O)O)ccc5[nH]4)cc3F)cc2)cc1Br
- Properties:
- ChEMBL ID: CHEMBL4284206
- Molecule type: Small molecule
- Molecular weight: 603.45
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 116.34
- LogP: 6.63
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Hep3B cells assessed as reduction in cell viability measured after 48 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: Hep 3B2
- Target name: Hep 3B2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@H](OCCCOC(=O)[C@H](Cc2ccc(N(CCCl)CCCl)cc2)NC(=O)OC(C)(C)C)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL4861205
- Molecule type: Unknown
- Molecular weight: 729.74
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 114.02
- LogP: 6.56
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H](OCCOC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL4876256
- Molecule type: Unknown
- Molecular weight: 614.61
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 75.69
- LogP: 6.06
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to recombinant HIV1 HxB2 gp-41 at 50 uM by surface plasmon resonance assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(CCC(CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)(CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)NC(=O)c1cc(C(=O)NC(CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)(CCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)CCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(C(=O)NC(CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)(CCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)CCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4299505
- Molecule type: Unknown
- Molecular weight: 2573.76
- Heavy atoms: 189
- Hydrogen bond donors: 30
- Hydrogen bond acceptors: 21
- TPSA: 827.01
- LogP: 12.75
- Rotatable bonds: 69
- Ring count: 19
- Aromatic rings: 19
- Formal charge: 0
- Fraction Csp3: 0.28
- 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: O=C(CCC(CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)(CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)NC(=O)[C@H]1C[C@@H](C(=O)NC(CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)(CCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)CCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)C[C@@H](C(=O)NC(CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)(CCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)CCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4299530
- Molecule type: Unknown
- Molecular weight: 2579.81
- Heavy atoms: 189
- Hydrogen bond donors: 30
- Hydrogen bond acceptors: 21
- TPSA: 827.01
- LogP: 12.25
- Rotatable bonds: 69
- Ring count: 19
- Aromatic rings: 18
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ke
- Label type: binary
- Binary semantics: activity
- Assay description: Agonistic activity in electrically stimulated guinea pig ileum preparation (GPI) in presence of mu-selective antagonist CTAP; NR:Not reversed
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CC1(C)OC23CCC4(CC2C1(C)C)C1Cc2ccc(O)c5c2C4(CCN1CC1CC1)C3O5
- Properties:
- ChEMBL ID: CHEMBL353876
- Molecule type: Small molecule
- Molecular weight: 435.61
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 4.81
- Rotatable bonds: 2
- Ring count: 9
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.72

## 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 Ke; comment Not Active

## Query Molecule B
- Canonical SMILES: CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
- Properties:
- ChEMBL ID: CHEMBL511142
- Preferred name: BUPRENORPHINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 467.65
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 4.41
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of N-terminal GFP-tagged Htt-exon1-Q103 (unknown origin) transfected in HEK293A cells assessed as reduction of Htt-Q103 aggregate formation at 50 uM after 3 days by fluorescence microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293-A
- Target name: Huntingtin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1236395
- Preferred name: TREHALOSE
- Molecule type: Oligosaccharide
- Max clinical phase: 3
- Molecular weight: 342.3
- Heavy atoms: 23
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 189.53
- LogP: -5.4
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.24

## 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: Cl.N=C(N)NCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCCCCNC(=N)N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)CCCCCNC(=N)N)[C@H](OC(=O)CCCCCNC(=N)N)[C@H]2OC(=O)CCCCCNC(=N)N)O[C@H](CO)[C@H]1OC(=O)CCCCCNC(=N)N
- Properties:
- ChEMBL ID: CHEMBL3220018
- Molecule type: Small molecule
- Molecular weight: 1309.96
- Heavy atoms: 90
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 23
- TPSA: 597.35
- LogP: -1.41
- Rotatable bonds: 46
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 1