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: Phototoxicity against human HepG2 cells assessed as inhibition of cell viability preincubated for 3 hrs followed by photo-irradiation of 54 J/cm2 for 24 hrs by CCK8 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: C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C
- Properties:
- ChEMBL ID: CHEMBL1956500
- Preferred name: CHLORIN E6
- Molecule type: Small molecule
- Molecular weight: 596.68
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 169.26
- LogP: 6.99
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 598.6; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: COc1ccc(C2=[N+]3C(=Nc4c(-c5ccncc5)c5c(n4[B-]3(F)F)-c3ccc(OC)cc3CC5)C(c3ccccc3)=C2I)cc1
- Properties:
- ChEMBL ID: CHEMBL5592372
- Molecular weight: 710.33
- Heavy atoms: 45
- Hydrogen bond acceptors: 4
- TPSA: 51.65
- LogP: 7.96
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 7.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Metal chelating activity of the compound assessed as formation of ferric-compound complex at 60 uM after 15 mins using ammonium iron citrate solution by UV-vis spectrophotometric method
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Cc1cc([C@H]2C[C@H]3CC[C@@H]2C3)n(O)c(=O)c1
- Properties:
- ChEMBL ID: CHEMBL4535908
- Molecule type: Unknown
- Molecular weight: 219.28
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.23
- LogP: 2.3
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.74

## 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: Cc1cc(C2CCCCC2)n(O)c(=O)c1
- Properties:
- ChEMBL ID: CHEMBL1413
- Preferred name: CICLOPIROX
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 207.27
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.23
- LogP: 2.44
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]GR65630 from 5-HT3 receptor (unknown origin) expressed in mouse/rat NG108-15 cells after 30 mins by by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: NG108-15
- Target name: 5-hydroxytryptamine receptor 3A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)Nc1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL13823
- Molecule type: Small molecule
- Molecular weight: 169.61
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 1
- TPSA: 61.9
- LogP: 1.65
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: Cl.NC1=Nc2ccc(Cl)cc2CN1
- Properties:
- ChEMBL ID: CHEMBL2436555
- Molecule type: Small molecule
- Molecular weight: 218.09
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 50.41
- LogP: 1.81
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 7.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cell growth in human ovarian carcinoma cell line(SKOV-3) using the 96 hour continuous exposure sulforhodamine B (SRB) growth delay assay
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C[C@H]2C=Nc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)c(OC)cc3C(=O)N2C1
- Properties:
- ChEMBL ID: CHEMBL16498
- Preferred name: SJG-136
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 556.62
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 102.26
- LogP: 4.52
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9.1; units nM; pChEMBL 8.04

## Query Molecule B
- Canonical SMILES: C=C1C[C@H]2C(=O)Nc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(=O)N5)c(OC)cc3C(=O)N2C1
- Properties:
- ChEMBL ID: CHEMBL164587
- Molecule type: Small molecule
- Molecular weight: 588.62
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 135.74
- LogP: 3
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Large ribosomal subunit protein eL21
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- 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 ED50; relation =; value 9953.23; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c nude mouse assessed as visual signs of toxicity at 30 to 100 mg/kg, po qd for 7 days
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCCc1cc(C(=O)OC)c(NC(=O)C2CCN(C(C)=O)CC2)s1
- Properties:
- ChEMBL ID: CHEMBL4245882
- Molecule type: Small molecule
- Molecular weight: 352.46
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.71
- LogP: 2.68
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.83

## 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: Nc1ccc(/N=N/c2cccc(F)c2F)c(N)n1
- Properties:
- ChEMBL ID: CHEMBL5593333
- Molecular weight: 249.22
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.65
- LogP: 2.94
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Dengue virus assessed as inhibition of viral replication
- Assay organism: Dengue virus
- Target name: Dengue virus
- Target type: ORGANISM
- Target organism: Dengue virus

## Reference Molecule A
- Canonical SMILES: O=C(c1cc(Br)cc(Br)c1)c1cc(Cl)ccc1OCCn1ccc(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1835511
- Molecule type: Small molecule
- Molecular weight: 528.58
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.16
- LogP: 4.03
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.49

## 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: Cc1cc(C)cc(Cc2cc(C)ccc2OCCn2ccc(=O)[nH]c2=O)c1
- Properties:
- ChEMBL ID: CHEMBL1835498
- Molecule type: Small molecule
- Molecular weight: 364.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.09
- LogP: 3.13
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiallergic activity against antigen-IgE-mediated degranulation in rat RBL2H3 cells assessed as inhibition of DNP-BSA-induced intracellular pathway at 50 uM after 30 mins
- Assay organism: Rattus norvegicus
- Assay cell type: RBL-2H3
- Target name: RBL-2H3
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)/C=C/c2ccc(O)cc2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1253994
- Molecule type: Small molecule
- Molecular weight: 432.43
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 145.91
- LogP: 0.48
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.31

## 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: COc1ccc(/C=C/C(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1253995
- Molecule type: Small molecule
- Molecular weight: 446.45
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 134.91
- LogP: 0.78
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Micrococcus luteus DSM 1790 by serial dilution assay
- Assay organism: Micrococcus luteus
- Target name: Micrococcus luteus
- Target type: ORGANISM
- Target organism: Micrococcus luteus

## Reference Molecule A
- Canonical SMILES: CC1=CC[C@H]([C@@](C)(O)[C@@H](O)[C@@H](O)/C=C(\C)C(=O)O)CC1
- Properties:
- ChEMBL ID: CHEMBL4551243
- Molecule type: Unknown
- Molecular weight: 284.35
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 97.99
- LogP: 1.24
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.45

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)/C=C/c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL66879
- Preferred name: COUMARIC ACID
- Molecule type: Small molecule
- Molecular weight: 164.16
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 1.49
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human CYP3A4 at 10 uM
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1
- Properties:
- ChEMBL ID: CHEMBL2419596
- Molecule type: Small molecule
- Molecular weight: 447.54
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.35
- LogP: 3.16
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.65

## 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: COc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12
- Properties:
- ChEMBL ID: CHEMBL2419597
- Molecule type: Small molecule
- Molecular weight: 447.54
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.35
- LogP: 3.16
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Phosphatidylinositol 4-kinase at the ATP binding site (Inactive at 500 uM)
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4-kinase, PI4K
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cnc2ncnc-2c1N
- Properties:
- ChEMBL ID: CHEMBL304483
- Molecule type: Small molecule
- Molecular weight: 149.16
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.62
- LogP: -0.1
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.57

## 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCc1nc2[nH]cnc(N)c-2n1
- Properties:
- ChEMBL ID: CHEMBL303819
- Molecule type: Small molecule
- Molecular weight: 345.53
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.48
- LogP: 5.52
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Mu-Opioid Receptor Binding Assay: μ-Opioid Receptor Binding Assay Procedures: Radioligand binding assays were conducted using freshly thawed membranes expressing human μ-receptors (Perkin Elmer, Shelton, Conn.). Radioligand dose-displacement binding assays for human μ-opioid receptors used 0.2 nM [3H]-diprenorphine (NEN, Boston, Mass.), with 5-20 mg membrane protein/well in a final volume of 500 μL, binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 hrs at about 25° C. Binding reactions were terminated by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard, Meriden, Conn.) presoaked in 0.5% polyethylenimine using a 96-well tissue harvester (Brandel, Gaithersburg, Md.) followed by performing three filtration washes with 5004 of ice-cold binding buffer. Filter plates were subsequently dried at 50° C. for 2-3 hrs. BetaScint scintillation cocktail (Wallac, Turku, Finland) was added (50 μL/well), and plates were counted using a Packard Top-Count for 1 min/well. The data were analyzed using the one-site competition curve fitting functions in GraphPad PRISM v. 3 (San Diego, Calif.), or an in-house function for one-site competition curve-fitting. for 1 min/well.
- Assay organism: Homo sapiens
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CN1CCC[C@H](c2nc3ccccc3n2[C@H]2C[C@H]3CCC[C@@H](C2)N3[C@@H]2C[C@@H]3CCCC[C@@H](C3)C2)C1
- Properties:
- ChEMBL ID: CHEMBL3704591
- Molecule type: Small molecule
- Molecular weight: 518.75
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.6
- LogP: 6.22
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 700; units nM; pChEMBL 6.16; comment 578350

## Query Molecule B
- Canonical SMILES: O=C(O)CN1CCC[C@H]1Cc1nc2ccccc2n1[C@H]1C[C@H]2CCC[C@@H](C1)N2[C@@H]1C[C@@H]2CCCC[C@@H](C2)C1
- Properties:
- ChEMBL ID: CHEMBL3704623
- Molecule type: Small molecule
- Molecular weight: 518.75
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.6
- LogP: 6.04
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SUM159PT cells assessed as decrease in cell viability after 120 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: SUM-159-PT
- Target name: SUM-159-PT
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c2ccccc2nc(/C=C/c2cccnc2)n1Cc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1887735
- Molecule type: Small molecule
- Molecular weight: 373.84
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.78
- LogP: 4.66
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5500; units nM; pChEMBL 5.26

## Query Molecule B
- Canonical SMILES: O=c1c2ccccc2nc(/C=C/c2cccnc2)n1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1567670
- Molecule type: Small molecule
- Molecular weight: 339.4
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.78
- LogP: 4.01
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 4.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at mu opioid receptor by inhibition of muscle contraction in electrically stimulated isolated guinea pig ileum
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CCCC[C@@H](C(=O)N[C@@H](Cc1cn(C(C)=O)c2ccccc12)C(=O)O)N(C(=O)Nc1ccccc1Cl)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)N(C)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL412331
- Molecule type: Small molecule
- Molecular weight: 1243.77
- Heavy atoms: 89
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 14
- TPSA: 364.31
- LogP: 4.44
- Rotatable bonds: 31
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1cn(C(=O)OC23CC4CC(CC(C4)C2)C3)c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL408832
- Molecule type: Small molecule
- Molecular weight: 1212.37
- Heavy atoms: 88
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 14
- TPSA: 362.02
- LogP: 3.8
- Rotatable bonds: 31
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.19