jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in LPS-induced mouse RAW264.7 cells assessed as inhibition of TNF-alpha production at 20 uM by ELISA
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)CC/C=C(\C)CC[C@H]2OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4464558
- Molecule type: Unknown
- Molecular weight: 376.49
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.13
- LogP: 4.25
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.3

## 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: C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)CC/C=C(\C)CCC2=O
- Properties:
- ChEMBL ID: CHEMBL4531702
- Molecule type: Unknown
- Molecular weight: 332.44
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.9
- LogP: 3.89
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Pteridine reductase, putative
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma brucei brucei (strain 927/4 GUTat10.1)

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(/C=N/N=C(/N)S)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL330453
- Molecule type: Small molecule
- Molecular weight: 272.38
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 53.98
- LogP: 2.48
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.39

## 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: NC(=S)N/N=C/c1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4165401
- Molecule type: Small molecule
- Molecular weight: 255.35
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 50.41
- LogP: 2.52
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi Y epimastigotes after 96 hrs by neubauer chamber
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: C=C1CC/C=C(\C)CC[C@@H]2[C@@H]1CC2(C)C
- Properties:
- ChEMBL ID: CHEMBL445740
- Preferred name: BETA-CARYOPHYLLENE
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 204.36
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 4.73
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 78400; units nM; pChEMBL 4.11

## Query Molecule B
- Canonical SMILES: O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL110
- Preferred name: BENZNIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 260.25
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.06
- LogP: 1.11
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse BaF3 cells harbouring ETV6-TRKC G623E mutant incubated for 3 days by CCK8 method
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
- Properties:
- ChEMBL ID: CHEMBL4298138
- Preferred name: REPOTRECTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 355.37
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.55
- LogP: 2.55
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.4; units nM; pChEMBL 8.27

## Query Molecule B
- Canonical SMILES: Cc1c2cc(cc1C(=O)Nc1cc(CN3CCN(C)CC3)cc(C3CC3)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
- Properties:
- ChEMBL ID: CHEMBL5423601
- Molecular weight: 659.84
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 104.1
- LogP: 5.39
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 8.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [1-beta-2beta-3H]- -testosterone binding to human steroid 5-alpha-reductase type 2 of BPH tissue at 10 uM
- Assay organism: Homo sapiens
- Target name: 3-oxo-5-alpha-steroid 4-dehydrogenase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12
- Properties:
- ChEMBL ID: CHEMBL77789
- Molecule type: Small molecule
- Molecular weight: 386.54
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.89
- LogP: 6.02
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 480; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL710
- Preferred name: FINASTERIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 372.55
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 3.81
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against GSK3-beta
- Assay organism: Homo sapiens
- Target name: Glycogen synthase kinase-3 beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCNC(=O)N1Cc2n[nH]c(NC(=O)Cc3ccc(N4CCCC4)cc3)c2C1
- Properties:
- ChEMBL ID: CHEMBL383104
- Molecule type: Small molecule
- Molecular weight: 410.52
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 93.36
- LogP: 3.02
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: CCCCNC(=O)N1Cc2n[nH]c(NC(=O)[C@@H](C)c3ccc4ccccc4c3)c2C1
- Properties:
- ChEMBL ID: CHEMBL380946
- Molecule type: Small molecule
- Molecular weight: 405.5
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 90.12
- LogP: 4.13
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Photodynamic inactivation of Enterococcus faecalis ATCC 29212 assessed as reduction of log10 CFU at 1 to 250 uM preincubated for 10 secs followed by irradiation with 50 j/cm'2 for 40 secs measured after 24 hrs by agar plating method
- Assay organism: Enterococcus faecalis
- Target name: Enterococcus faecalis
- Target type: ORGANISM
- Target organism: Enterococcus faecalis

## Reference Molecule A
- Canonical SMILES: O=C1C(C[n+]2ccccc2)=Cc2cccc3cccc1c23.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3299127
- Molecule type: Small molecule
- Molecular weight: 307.78
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.95
- LogP: 0.41
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.63

## 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: C[N+](C)(C)CC1=Cc2cccc3cccc(c23)C1=O.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3299029
- Molecule type: Small molecule
- Molecular weight: 287.79
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 0.13
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Positive allosteric modulation of human GABAA receptor alpha1beta2gamma2L expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced current by measuring GABA EC50 at 1.4 uM incubated for 15 to 25 secs by two-electrode voltage clamp assay (Rvb = 4.5 uM)
- Assay organism: Homo sapiens
- Target name: GABA-A receptor; alpha-1/beta-2/gamma-2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C3(C[C@]12C)N=N3
- Properties:
- ChEMBL ID: CHEMBL4163464
- Molecule type: Small molecule
- Molecular weight: 344.5
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.02
- LogP: 4.37
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1230; units nM; pChEMBL 5.91

## Query Molecule B
- Canonical SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](OC(=O)c3c(F)c(F)c(N=[N+]=[N-])c(F)c3F)C[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4174166
- Molecule type: Small molecule
- Molecular weight: 551.58
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 112.36
- LogP: 6.93
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Non-competitive inhibition of alpha-glucosidase (unknown origin) assessed as decrease in Vmax with constant Km using varying levels of PNP glycoside as substrate preincubated for 30 mins followed by substrate addition and measured for 60 seconds by Lineweaver-Burk plot analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#Cc1c(NC(=O)N/N=C/c2ccc(O)c(O)c2)sc2c1CCCC2
- Properties:
- ChEMBL ID: CHEMBL5083350
- Molecule type: Unknown
- Molecular weight: 356.41
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 117.74
- LogP: 3.07
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.38

## 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: N#Cc1c(NC(=O)N/N=C/c2cc(O)cc(O)c2)sc2c1CCCC2
- Properties:
- ChEMBL ID: CHEMBL5070957
- Molecule type: Unknown
- Molecular weight: 356.41
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 117.74
- LogP: 3.07
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Biodistribution in ICR-CD1 mouse kidney at 30000 cpm/uL, iv
- Assay organism: Mus musculus
- Assay tissue: Kidney
- Target name: Kidney
- Target type: TISSUE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2181200
- Molecule type: Protein
- Molecular weight: 640.79
- Heavy atoms: 46
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 257.78
- LogP: -0.36
- Rotatable bonds: 19
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- 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: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O
- Properties:
- ChEMBL ID: CHEMBL1782140
- Molecule type: Small molecule
- Molecular weight: 580.69
- Heavy atoms: 42
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 229.75
- LogP: -0.82
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at smoothened (unknown origin) expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh signaling by dual luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: Shh Light II
- Target name: Protein smoothened
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL473417
- Preferred name: VISMODEGIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 421.31
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.13
- LogP: 4.71
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33; units nM; pChEMBL 7.48

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(NC(=O)Nc3ccc(C(F)(F)F)cc3Cl)c2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3126692
- Molecule type: Small molecule
- Molecular weight: 580.8
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.37
- LogP: 6.97
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human RIPK1 by ADP-Glo assay
- Assay organism: Homo sapiens
- Target name: Receptor-interacting serine/threonine-protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4ncsc4c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4469781
- Molecule type: Unknown
- Molecular weight: 383.5
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.95
- LogP: 4.77
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.3; units nM; pChEMBL 8.89

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccc2c(c1)ncn2-c1ccc(CC(=O)OC(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4439913
- Molecule type: Unknown
- Molecular weight: 365.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.22
- LogP: 3.27
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 9.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: GPCRScan assay: inhibition of DOR
- Assay organism: Homo sapiens
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@H]1CC[C@H](CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
- Properties:
- ChEMBL ID: CHEMBL4228713
- Preferred name: A-1211212
- Molecule type: Small molecule
- Molecular weight: 896.51
- Heavy atoms: 63
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 172.03
- LogP: 9.44
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.07

## 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; relation =; value 5.68; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)C[C@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
- Properties:
- ChEMBL ID: CHEMBL4093612
- Preferred name: A-1596586
- Molecule type: Small molecule
- Molecular weight: 539.53
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 84.48
- LogP: 5.45
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells assessed as inhibition of cell growth incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)NCCN2C(=O)Nc1ccccc1OC
- Properties:
- ChEMBL ID: CHEMBL5559759
- Molecular weight: 313.36
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.83
- LogP: 3.17
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 43520; units nM; pChEMBL 4.36

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)NCCN2C(=O)Nc1ccccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5568286
- Molecular weight: 351.33
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 53.6
- LogP: 4.18
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I][Phe13, Tyr19]MCH from human recombinant MCHR1 expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Melanin-concentrating hormone receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)Cc1ccc(/C=C2\NC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL247566
- Molecule type: Small molecule
- Molecular weight: 413.48
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.88
- LogP: 4.64
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 341; units nM; pChEMBL 6.47

## Query Molecule B
- Canonical SMILES: O=C1N/C(=C\c2ccc(CN3CCCCCC3)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL247764
- Molecule type: Small molecule
- Molecular weight: 467.57
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.88
- LogP: 5.95
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.45