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: Cytotoxicity against human PC-3 cells assessed as reduction in cell viability after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc(COC(Cc3cn(C4CCN(Cc5ccc([N+](=O)[O-])cc5)CC4)nn3)c3ccc(Br)cc3)on2)cc1
- Properties:
- ChEMBL ID: CHEMBL5088735
- Molecule type: Unknown
- Molecular weight: 673.57
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 121.58
- LogP: 6.95
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.52
## 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 proliferation incubated for 48 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: O=C(c1cc(Br)ccc1O)c1[nH]c(Cl)c(Cl)c1Br
- Properties:
- ChEMBL ID: CHEMBL4095323
- Molecule type: Small molecule
- Molecular weight: 413.88
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 53.09
- LogP: 4.78
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1210; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: O=C(c1cc(Br)ccc1O)c1[nH]c(Br)c(Cl)c1Br
- Properties:
- ChEMBL ID: CHEMBL4069856
- Molecule type: Small molecule
- Molecular weight: 458.33
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 53.09
- LogP: 4.89
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of P110alpha H1047R mutant degradation in human HCC1954 cells at 0.01 to 1 uM after 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: HCC1954
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)F)nc1-2
- Properties:
- ChEMBL ID: CHEMBL5209168
- Molecular weight: 433.42
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.92
- LogP: 1.99
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.79

## 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: NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)(F)F)nc1-2
- Properties:
- ChEMBL ID: CHEMBL5202305
- Molecular weight: 451.41
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.92
- LogP: 2.28
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of morphological changes in human Hep2 cells assessed as nuclear retraction at LD50 after 24 hrs by Hoechst 33258 staining-based fluorescence microscopy in presence of UVA light
- Assay organism: Homo sapiens
- Assay cell type: HEp-2
- Target name: HEp-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C#Cc2ccc(C#CCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2N(C)C)c(OC)cc1C#Cc1ccc(C#CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1N(C)C
- Properties:
- ChEMBL ID: CHEMBL3770361
- Molecule type: Small molecule
- Molecular weight: 856.92
- Heavy atoms: 62
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 16
- TPSA: 223.7
- LogP: -1.03
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- 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: COc1cc(C#Cc2ccc(C#Cc3cc(OC)c(C#CCO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3OC)c(N(C)C)c2)c(OC)cc1C#CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3769859
- Molecule type: Small molecule
- Molecular weight: 873.91
- Heavy atoms: 63
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 17
- TPSA: 238.92
- LogP: -1.08
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding of [3H]dihydroalprenolol to beta-2 adrenergic receptor of rat cerebral cortical membranes
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: CNC[C@@H](O)c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL42280
- Preferred name: L-ADRENALINE
- Molecule type: Small molecule
- Molecular weight: 183.21
- Heavy atoms: 13
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: 0.35
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3700; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: NCC(O)c1ccc(O)c(O)c1F
- Properties:
- ChEMBL ID: CHEMBL287587
- Molecule type: Small molecule
- Molecular weight: 187.17
- Heavy atoms: 13
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 86.71
- LogP: 0.23
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of His-tagged Trypanosoma brucei AdoMetDC expressed in Escherichia coli pre-incubated for 1 to 22 mins before AdoMet substrate addition
- Assay organism: Trypanosoma brucei
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C)C/C=C\CN)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL512274
- Molecule type: Small molecule
- Molecular weight: 363.42
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 148.57
- LogP: -1.22
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.46

## 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: CN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL381751
- Molecule type: Small molecule
- Molecular weight: 349.4
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 148.57
- LogP: -1.53
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full-length human N-terminal FLAG/His-tagged KDM5C (2 to 1560 residues) expressed in baculovirus infected Sf9 insect cells using H3(1-21)K4(Me3)-GGK(Biotin)/2-OG as substrate measured after 1 hr by Alphalisa assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Lysine-specific demethylase 5C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCN(C)CCCCC(=O)N(O)CCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL3590426
- Molecule type: Small molecule
- Molecular weight: 288.39
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.08
- LogP: 1.97
- Rotatable bonds: 12
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28900; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: CC(C)c1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O
- Properties:
- ChEMBL ID: CHEMBL4454253
- Molecule type: Unknown
- Molecular weight: 278.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 73.95
- LogP: 2.68
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ca2+-Calmodulin Dependent PDE Enzyme Assays: PDE1B, PDE1A, and PDE1C are cloned and purified following standard protein generation procedures. The assay buffer is prepared to give a final concentration in the assay of 50 mM Tris-HCl, 50 mM MgCl2, 4 mM CaCl2, 0.1% Bovine serum albumin and 6 U/ml Calmodulin in water, at pH 7.5. The final enzyme concentration is 0.25, 0.07 and 0 nM, for PDE1A, PDE1B and PDE1C respectively. The reactions are started by addition of the substrate, [3H]cAMP, to give a final concentration of 47 nM.
- Assay organism: Homo sapiens
- Target name: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCn1c(=O)c2nnc(C3(C4CC4)CC3)n2c2ncc(C)cc21
- Properties:
- ChEMBL ID: CHEMBL6005179
- Molecular weight: 337.43
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 65.08
- LogP: 2.99
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4; units nM; pChEMBL 8.4; comment 1116655

## Query Molecule B
- Canonical SMILES: CCCCn1c(=O)c2nnc(C3(C4CC4)CC3)n2c2nc(C)c(C)cc21
- Properties:
- ChEMBL ID: CHEMBL6057973
- Molecular weight: 351.45
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 65.08
- LogP: 3.3
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Trypanocidal activity against bloodstream forms of Trypanosoma brucei 221 assessed as growth inhibition after 48 hrs by resazurin assay
- Assay organism: Trypanosoma brucei
- Target name: Trypanosoma brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei

## Reference Molecule A
- Canonical SMILES: CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)C[C@@H]4C=C(C)C[C@H]5C4)c3[C@@H](C1)C2
- Properties:
- ChEMBL ID: CHEMBL3353042
- Molecule type: Small molecule
- Molecular weight: 735.89
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 49.84
- LogP: 13.51
- Rotatable bonds: 15
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 760; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCNc4c5c(nc6cc(Cl)ccc46)C[C@@H]4C=C(C)C[C@H]5C4)c3[C@@H](C1)C2
- Properties:
- ChEMBL ID: CHEMBL3353039
- Molecule type: Small molecule
- Molecular weight: 651.73
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 49.84
- LogP: 11.17
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antibiofilm activity against Salmonella typhimurium ATCC 14028 assessed as biofilm dispersal effect incubated for 24 hrs by crystal violet staining based spectrophotometry
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Salmonella typhimurium
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhimurium

## Reference Molecule A
- Canonical SMILES: CN(Cc1ccsc1)CC1CCN(CCc2ccc(Br)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5190055
- Molecular weight: 407.42
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 6.48
- LogP: 4.9
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.64

## 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 EC50; relation =; value 57000; units nM; pChEMBL 4.24

## Query Molecule B
- Canonical SMILES: CN(Cc1ccsc1)CC1CCN(CCc2ccc(I)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5201112
- Molecular weight: 454.42
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 6.48
- LogP: 4.74
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 4.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reno-protective activity in C57BL/6 mouse model of renal I/R injury assessed as improvement in pathologies in injured kidneys dosed intraperitoneally twice per day for 3 days from day of I/R injury to end of experiment by hematoxylin and eosin staining based assay
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@@H](N)CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4746142
- Molecule type: Unknown
- Molecular weight: 1282.61
- Heavy atoms: 89
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 17
- TPSA: 444.55
- LogP: -2.99
- Rotatable bonds: 34
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.01

## 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: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4787784
- Molecule type: Unknown
- Molecular weight: 1778.31
- Heavy atoms: 124
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 21
- TPSA: 569.15
- LogP: 1.62
- Rotatable bonds: 60
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Functional Assay: The functional properties of the ligands were determined by 86Rb+ efflux assays in cells expressing α3β4 and α4β2 nAChR subtypes. The functional activity of each ligand was measured for its agonism, antagonism and desensitization ability. Agonist activity for each of the ligands was tested at eight different concentrations. The responses were compared to that stimulated by 100 μM (−)-nicotine, a near maximally effective concentration. The full concentration-effect curves generated potency (EC50) and efficacy (Emax) of each ligand.
- Target name: Neuronal acetylcholine receptor; alpha3/beta4
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
- Properties:
- ChEMBL ID: CHEMBL1076903
- Preferred name: VARENICLINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 211.27
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.81
- LogP: 1.8
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 22000; units nM; pChEMBL 4.66; comment 387399

## Query Molecule B
- Canonical SMILES: OCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1
- Properties:
- ChEMBL ID: CHEMBL2024096
- Molecule type: Small molecule
- Molecular weight: 260.34
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 54.38
- LogP: 1.34
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPDPE from DOR in Wistar rat brain membranes measured after 3 hrs by scintillation counting method
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL333357
- Preferred name: ENDOMORPHIN 2
- Molecule type: Protein
- Molecular weight: 571.68
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 167.85
- LogP: 1.19
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8770; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CSSC[C@@H](C(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5076581
- Molecule type: Unknown
- Molecular weight: 1150.79
- Heavy atoms: 79
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 14
- TPSA: 426.84
- LogP: -0.47
- Rotatable bonds: 23
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at full length human CCR1 assessed as myo-[2-3H]inositol phosphate accumulation in presence of 10 uM Zn2+ measured after 75 mins by scintillation proximity assay
- Assay organism: Homo sapiens
- Target name: C-C chemokine receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1ccc(F)cc1Cl)CC(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4077818
- Molecule type: Small molecule
- Molecular weight: 397.8
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.38
- LogP: 3.11
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.54

## 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: Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OCc1cc(F)cc3c1OCOC3)CC(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4100119
- Molecule type: Small molecule
- Molecular weight: 451.42
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 129.07
- LogP: 2.45
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0