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: Antiproliferative activity against human MUG-Mel2 cells assessed as inhibition of cell growth incubated for 72 hrs by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: MUGMel2
- Target name: MUGMel2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CC[C@@H](OC(=O)CC1CC1)C1=CC(=O)c2c(O)ccc(O)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL5205851
- Molecular weight: 370.4
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.9
- LogP: 3.47
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: CC(C)=CC[C@@H](OC(=O)C(=O)C1CC1)C1=CC(=O)c2c(O)ccc(O)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL5191461
- Molecular weight: 384.38
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 117.97
- LogP: 2.65
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human LOX expressed in HEK cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
- Assay organism: Homo sapiens
- Target name: Protein-lysine 6-oxidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.NCc1cc(Oc2cccc(C(=O)NC[C@@H](O)CO)c2)nc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4100783
- Molecule type: Small molecule
- Molecular weight: 421.8
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 117.7
- LogP: 1.86
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.54

## 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 IC50; relation =; value 22000; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: COc1cc(CN)ccn1
- Properties:
- ChEMBL ID: CHEMBL4066086
- Molecule type: Small molecule
- Molecular weight: 138.17
- Heavy atoms: 10
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.14
- LogP: 0.55
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse RAW264.7 cells assessed as reduction in cell viability by MTT assay
- 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: COC[C@@H](O)[C@@H]1O[C@@H](O[C@@H]2C3=C4C[C@@H](O[C@@H]5O[C@@H]([C@H](O)COC)[C@H](O)[C@H]5O)[C@H]([C@H](C)/C=C/[C@@H](C)C(C)C)[C@@]4(C)CC[C@@H]3[C@@]3(C)CC[C@@H](O)C[C@@H]3[C@@H]2O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4103581
- Molecule type: Small molecule
- Molecular weight: 799.01
- Heavy atoms: 56
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 14
- TPSA: 217.22
- LogP: 1.42
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.12

## 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: C=C(CC[C@@H](C)[C@H]1[C@H](O[C@@H]2O[C@@H]([C@H](O)COC)[C@H](O)[C@H]2O)CC2=C3[C@@H](O[C@@H]4O[C@@H]([C@H](O)CO)[C@H](O)[C@H]4O)[C@@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4063624
- Molecule type: Small molecule
- Molecular weight: 784.98
- Heavy atoms: 55
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 14
- TPSA: 228.22
- LogP: 0.91
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human wild type partial length ACVR1 (C188 to C509 residues) expressed in bacterial expression system by Kinomescan method
- Assay organism: Homo sapiens
- Target name: Activin receptor type-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4443342
- Molecule type: Unknown
- Molecular weight: 389.25
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 52.61
- LogP: 4.77
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: COc1cc2nccc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL311959
- Molecule type: Small molecule
- Molecular weight: 370.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 71.07
- LogP: 4.02
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Target name: cAMP-dependent protein kinase catalytic subunit gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL3301622
- Preferred name: GILTERITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 552.72
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 121.11
- LogP: 2.7
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.43

## 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 Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
- Properties:
- ChEMBL ID: CHEMBL189963
- Preferred name: PALBOCICLIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 447.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 105.04
- LogP: 2.97
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HSV1 assessed as inhibition of viral replication
- Assay organism: Human alphaherpesvirus 1
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: O=C(c1ccccc1)c1cc(F)ccc1OCCn1ccc(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1835502
- Molecule type: Small molecule
- Molecular weight: 354.34
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.16
- LogP: 1.99
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.69

## 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(C(=O)c2cc(Cl)ccc2OCCn2ccc(=O)[nH]c2=O)c1
- Properties:
- ChEMBL ID: CHEMBL1835507
- Molecule type: Small molecule
- Molecular weight: 398.85
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.16
- LogP: 3.12
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of YFP-fused ANO2 (unknown origin) expressed in FRT cells after 20 mins by fluorescence quenching method
- Assay organism: Homo sapiens
- Target name: Anoctamin-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1ccccc1OC(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4445544
- Molecule type: Unknown
- Molecular weight: 386.76
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.92
- LogP: 4.08
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.6

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1ccccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4448175
- Molecule type: Unknown
- Molecular weight: 370.76
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.69
- LogP: 4.2
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human EGFR L858R mutant in presence of ATP by radiometric assay
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCCON1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL5420585
- Molecular weight: 448.88
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 77.97
- LogP: 3.82
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.52

## 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: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCON1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL5430101
- Molecular weight: 448.88
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 77.97
- LogP: 3.82
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]human ghrelin from human ghrelin receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Growth hormone secretagogue receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CNC(=O)c2cc(C3=C[C@@H]4CC[C@H](C3)N(C(C)=O)C4)cnc2NCc2ccc3c(c2)OCC3)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL3593635
- Molecule type: Small molecule
- Molecular weight: 587.12
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.79
- LogP: 5.63
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.42; units nM; pChEMBL 9.38

## Query Molecule B
- Canonical SMILES: COc1ccc(CNC(=O)c2cc(C#CC(C)(C)NC(C)=O)cnc2NCc2ccc3c(c2)OCO3)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL3593814
- Molecule type: Small molecule
- Molecular weight: 549.03
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 110.81
- LogP: 4.28
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against USUV 3345 isolate Arb276 infected in African green monkey Vero cells assessed as titer reduction in viral progeny production at 15 uM treated for 2 hrs followed by virus removal and subsequent addition of medium containing compound measured after 48 hrs by focus reduction assay
- Assay organism: Usutu virus
- Assay cell type: Vero
- Target name: Usutu virus
- Target type: ORGANISM
- Target organism: Usutu virus

## Reference Molecule A
- Canonical SMILES: O=C1C[C@H](c2ccc([C@H]3N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]4CCCN43)cc2)O[C@@H]1CO
- Properties:
- ChEMBL ID: CHEMBL5428177
- Molecular weight: 437.45
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 113.22
- LogP: 2.5
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: O=C1[C@@H]2CCCN2[C@@H](c2ccc([C@H]3C[C@@H](O)[C@@H](CO)O3)cc2)N1c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL5433920
- Molecular weight: 439.47
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 116.38
- LogP: 2.29
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for inhibition of Coagulation factor X
- Target name: Coagulation factor X
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(OCc2ccc(C(=N)N)cc2)cc(OS(=O)(=O)c2ccccc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL168290
- Molecule type: Small molecule
- Molecular weight: 430.91
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.47
- LogP: 4.28
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 17000; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: Cc1cc(OCc2cccc(C(=N)N)c2)cc(OS(=O)(=O)c2ccccc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL170911
- Molecule type: Small molecule
- Molecular weight: 430.91
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.47
- LogP: 4.28
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of P-gp in human MCF7/ADR cells assessed as cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ccc(C(=O)N3CCCc4ccccc43)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL4170548
- Molecule type: Small molecule
- Molecular weight: 333.39
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 42.68
- LogP: 4.55
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6820; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)CN(C(=O)c1ccc(-c3cccc(Cl)c3)o1)CC2
- Properties:
- ChEMBL ID: CHEMBL4176882
- Molecule type: Small molecule
- Molecular weight: 397.86
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.91
- LogP: 4.82
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CCK1R (I352A)
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: Cholecystokinin receptor type A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(c3ccccc3)C(=O)C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL189634
- Molecule type: Small molecule
- Molecular weight: 545.64
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 123.84
- LogP: 4.11
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2288; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(c3cccc4ccccc34)C(=O)C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL366344
- Molecule type: Small molecule
- Molecular weight: 595.7
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 123.84
- LogP: 5.26
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full-length SARS-CoV-2 PLpro expressed in Escherichia coli BL21(DE3) using Ub-Rho as substrate incubated for 5 mins by enzymatic assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2cccc(NC(=O)N3CCN(C)CC3)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL5180567
- Molecular weight: 513.69
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.92
- LogP: 4.71
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 580; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCC2CCN(C)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL5171052
- Molecular weight: 393.58
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 4.07
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: L-428
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/C=C/C(=O)N1CC[C@@]23c4ccccc4N[C@@H]4N(C=O)c5cccc6c5[C@@]42CCN([C@@H]13)[C@@H]6[C@H]1OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL507587
- Preferred name: COMMUNESIN D
- Molecule type: Small molecule
- Molecular weight: 522.65
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.42
- LogP: 4.22
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.28

## 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: C/C=C/C=C/C(=O)N1CC[C@@]23c4ccccc4N[C@@H]4Nc5cccc6c5[C@@]42CCN([C@@H]13)[C@@H]6[C@H]1OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL447208
- Preferred name: COMMUNESIN C
- Molecule type: Small molecule
- Molecular weight: 494.64
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 60.14
- LogP: 4.67
- Rotatable bonds: 3
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0