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 MIAPaCa2 cells after 96 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MIA PaCa-2
- Target name: MIA PaCa-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(CCCN2C(=O)c3cc(NCCCN4CCOCC4)c4c5c(cc(NCCCN6CCOCC6)c(c35)C2=O)C(=O)N(CCCN2CCN(C)CC2)C4=O)CC1
- Properties:
- ChEMBL ID: CHEMBL2435247
- Molecule type: Small molecule
- Molecular weight: 831.08
- Heavy atoms: 60
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 14
- TPSA: 136.72
- LogP: 1.58
- Rotatable bonds: 18
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: COCCCNc1cc2c3c(c(NCCCOC)cc4c3c1C(=O)N(CCCN1CCN(C)CC1)C4=O)C(=O)N(CCCN1CCN(C)CC1)C2=O
- Properties:
- ChEMBL ID: CHEMBL2435246
- Molecule type: Small molecule
- Molecular weight: 720.92
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 130.24
- LogP: 2.2
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells by MTT reduction 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: Cc1cc2c(cc1C)C(Cl)=C(C1C3CCCN3C3(C(=O)Nc4ccc([N+](=O)[O-])cc43)C1C(=O)c1ccccc1)CCC2
- Properties:
- ChEMBL ID: CHEMBL5275449
- Molecular weight: 582.1
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.55
- LogP: 6.94
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: Cc1cc2c(cc1C)C(Cl)=C(C1C3CCCN3C3(C(=O)Nc4ccc(I)cc43)C1C(=O)c1ccccc1)CCC2
- Properties:
- ChEMBL ID: CHEMBL5267108
- Molecular weight: 663
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 7.64
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity of compound was tested against bladder carcinoma (T-24) human tumor cells
- Assay organism: Homo sapiens
- Assay cell type: T-24
- Target name: T-24
- 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(C)=O)C[C@@H]3O[C@H]1C[C@@H](NP(=O)([O-])[O-])[C@H](O)[C@H](C)O1.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL3350774
- Molecule type: Small molecule
- Molecular weight: 651.47
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 235.04
- LogP: -6.5
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](N)[C@H](OP(=O)([O-])O)[C@H](C)O1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL3350775
- Molecule type: Small molecule
- Molecular weight: 629.49
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 235.2
- LogP: -2.48
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of proteasome caspase-like activity in human A549 cells assessed as increase in caspase-3 level at 25 to 100 uM measured for 12 hrs in presence of MG132
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Proteasome
- Target type: SUBCELLULAR

## Reference Molecule A
- Canonical SMILES: CC(C)CC(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](CC[S+](C)[O-])C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL5286907
- Molecular weight: 1026.22
- Heavy atoms: 72
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 13
- TPSA: 331.06
- LogP: -0.4
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.06

## 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: CCCC(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](CC[S+](C)[O-])C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL5267744
- Molecular weight: 1012.2
- Heavy atoms: 71
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 13
- TPSA: 331.06
- LogP: -0.64
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse peritoneal macrophages up to 50 uM incubated for 24 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: Peritoneal macrophage
- Target name: Peritoneal macrophage
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Br.N#Cc1ccccc1-c1ccc(CN2C3=NCCCCN3c3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4537753
- Molecule type: Unknown
- Molecular weight: 459.39
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.63
- LogP: 5.78
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.5

## 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: Br.N#Cc1ccccc1-c1ccc(CN2C3=NCCCN3c3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4466855
- Molecule type: Unknown
- Molecular weight: 445.36
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.63
- LogP: 5.39
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of KSP-induced nucleolin phosphorylation in cell-based mitotic arrest assay
- Target name: Kinesin-like protein KIF11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)C1=NN(c2cc(F)ccc2F)CC1(CCCN1CCOCC1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL246001
- Molecule type: Small molecule
- Molecular weight: 427.5
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 45.14
- LogP: 3.78
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 53; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: CC(=O)C1=NN(c2cc(Br)ccc2F)CC1(CCCN1CCN(C(C)=O)CC1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL392599
- Molecule type: Small molecule
- Molecular weight: 529.45
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.22
- LogP: 4.24
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as DPPH radical scavenging activity at 5 to 500 uM incubated for 20 mins under dark condition by spectrophotometric analysis
- Target name: Radical scavenging activity
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL2425486
- Molecule type: Small molecule
- Molecular weight: 686.7
- Heavy atoms: 48
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 16
- TPSA: 257.68
- LogP: -2.23
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.1

## 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[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL2391148
- Preferred name: (+)-SECOISOLARICIRESINOLDIGLUCOSIDE
- Molecule type: Small molecule
- Molecular weight: 686.7
- Heavy atoms: 48
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 16
- TPSA: 257.68
- LogP: -2.23
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR.
- Target name: Neuronal acetylcholine receptor; alpha4/beta2
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Clc1ccc(CN2CCCC2)cn1
- Properties:
- ChEMBL ID: CHEMBL431574
- Molecule type: Small molecule
- Molecular weight: 196.68
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.13
- LogP: 2.33
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.8; units nM; pChEMBL 8.06

## Query Molecule B
- Canonical SMILES: Clc1ccc(CN2CCCCC2)cn1
- Properties:
- ChEMBL ID: CHEMBL72201
- Molecule type: Small molecule
- Molecular weight: 210.71
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.13
- LogP: 2.72
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Bactericidal activity against methicillin-resistant Staphylococcus aureus USA 3390 assessed as reduction in CFU at 4 to 8 times of MIC concentration measured after 24 hrs by time-kill kinetics assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL8
- Preferred name: CIPROFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 331.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.89

## 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(OC(=O)CCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C(C)C)cc1-c1ccccc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL5560598
- Molecular weight: 665.65
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 6.25
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in DSS-induced colitis BALB/c mouse model assessed as overt reactions at 30 mg/kg, po qd for 7 days relative to vehicle-treated control
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(C[C@]2(C3=Cc4ccccc4C3)Cc3ccccc3[C@@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL2165723
- Molecule type: Small molecule
- Molecular weight: 382.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 4.84
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.68

## 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: O=C(O)c1ccc(C[C@]2(C3=Cc4ccccc4C3)Cc3ccccc3[C@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL2165725
- Molecule type: Small molecule
- Molecular weight: 382.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 4.84
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the Growth of Human Colon Tumor Cells Lacking Oncogenic Beta Casein Expression - Dose Response. (Class of assay: confirmatory) [Related pubchem assays: 1004, 824, 999, 818, 827, 823 ]
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)ON1C(C)(C)CC(OC(=O)c2ccccc2)CC1(C)C
- Properties:
- ChEMBL ID: CHEMBL1483878
- Molecule type: Small molecule
- Molecular weight: 319.4
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.84
- LogP: 3.34
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.8

## 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 EC50; relation =; value 123890; units nM; comment Active

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc(/C=N/c2ccc(N(C)C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1970265
- Molecule type: Small molecule
- Molecular weight: 267.38
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 18.84
- LogP: 3.57
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at glucocorticoid receptor (unknown origin) incubated for 24 hrs by cell based microplate analysis
- Assay organism: Homo sapiens
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL5575317
- Molecular weight: 527.91
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.48
- LogP: 3.43
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.39

## 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 EC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: CCN(C[C@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL455662
- Molecule type: Small molecule
- Molecular weight: 562.35
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.48
- LogP: 4.09
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant PDE4B3 assessed as inhibition of cAMP hydrolysis
- Assay organism: Homo sapiens
- Target name: 3',5'-cyclic-AMP phosphodiesterase 4B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=NNC(=O)C3CC=CCC23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL313041
- Molecule type: Small molecule
- Molecular weight: 286.33
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.92
- LogP: 2.12
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.87

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

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: COc1ccc(F)cc1CCC1CCC(CCNCCCCCN2N=C(c3ccc(OC)c(OC)c3)[C@H]3CC=CC[C@H]3C2=O)O1
- Properties:
- ChEMBL ID: CHEMBL505431
- Molecule type: Small molecule
- Molecular weight: 621.79
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 81.62
- LogP: 6.31
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vivo binding affinity against mu opioid receptor was measured by using labeled ligand [3H]naloxone (0.5 nM)
- Assay organism: Cavia porcellus
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: O=C1CC[C@H]2CN(CC3CC3)CC[C@@]23c2cccc(O)c2O[C@@H]13
- Properties:
- ChEMBL ID: CHEMBL106027
- Molecule type: Small molecule
- Molecular weight: 313.4
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 2.49
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.25; units nM; pChEMBL 9.6

## Query Molecule B
- Canonical SMILES: COc1cccc2c1O[C@H]1C(=O)CC[C@H]3CN(CC4CC4)CC[C@@]231
- Properties:
- ChEMBL ID: CHEMBL321289
- Molecule type: Small molecule
- Molecular weight: 327.42
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 2.79
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 7.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human COG8 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Conserved oligomeric Golgi complex subunit 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 4.17; units nM; pChEMBL 8.38

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.09