jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The binding affinity towards thrombin obtained from human purified enzymes.
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3C(F)(F)F)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL319206
- Molecule type: Small molecule
- Molecular weight: 638.52
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 164.16
- LogP: 5.35
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: COC(=O)CC1(C(=O)Nc2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL433369
- Molecule type: Small molecule
- Molecular weight: 649.6
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 224.32
- LogP: 2.98
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity towards serotonin 5-HT2A receptor by the displacement of [3H]spiperone from rat cortical membranes
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL60859
- Preferred name: BMY-14802
- Molecule type: Small molecule
- Molecular weight: 348.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 52.49
- LogP: 2.39
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: OC(CCCN1CCN(c2ncc(F)cn2)CC1)(c1ccc(F)cc1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL293292
- Molecule type: Small molecule
- Molecular weight: 430.54
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 52.49
- LogP: 4.13
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human N-terminal GST-tagged ROS cytoplasmic domain (1883 to 2347 residues) expressed in baculovirus expression system after 1 hr by mobility shift assay
- Assay organism: Homo sapiens
- Target name: Proto-oncogene tyrosine-protein kinase ROS
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Oc1nc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
- Properties:
- ChEMBL ID: CHEMBL4279793
- Molecule type: Small molecule
- Molecular weight: 547.09
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 124.61
- LogP: 3.92
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.36

## 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: COc1nc(N2CC(O)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
- Properties:
- ChEMBL ID: CHEMBL4281394
- Molecule type: Small molecule
- Molecular weight: 491.96
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 141.6
- LogP: 2.57
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PKA (unknown origin) after 70 mins by luminescence assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1O[C@H]1CCN(C)C1)CO2
- Properties:
- ChEMBL ID: CHEMBL3221813
- Molecule type: Small molecule
- Molecular weight: 448.52
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.71
- LogP: 3.36
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7380; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1O[C@@H]1CCN(C)C1)CO2
- Properties:
- ChEMBL ID: CHEMBL3221811
- Molecule type: Small molecule
- Molecular weight: 448.52
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.71
- LogP: 3.36
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human Kv11.1 at 100 uM
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSSC[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCC(N)=O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)CNC1=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4639782
- Molecule type: Unknown
- Molecular weight: 3795.71
- Heavy atoms: 256
- Hydrogen bond donors: 53
- Hydrogen bond acceptors: 60
- TPSA: 1532.22
- LogP: -15.93
- Rotatable bonds: 77
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.01

## 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: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4633001
- Molecule type: Unknown
- Molecular weight: 2915.51
- Heavy atoms: 198
- Hydrogen bond donors: 44
- Hydrogen bond acceptors: 46
- TPSA: 1221.87
- LogP: -16.2
- Rotatable bonds: 40
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for matrix metalloprotease-1
- Target name: Interstitial collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nnc(S)s1)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCN(c2ccccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL38629
- Molecule type: Small molecule
- Molecular weight: 487.59
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 103.35
- LogP: 2.44
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: O=C(Nc1nnc(S)s1)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL290857
- Molecule type: Small molecule
- Molecular weight: 469.6
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 103.35
- LogP: 2.3
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
- Assay organism: Bos taurus
- Target name: Geranylgeranyl transferase type I
- Target type: PROTEIN COMPLEX
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(-c3ccccc3)cc2)CN1C/C=C/[C@@H](N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL432538
- Molecule type: Small molecule
- Molecular weight: 757.77
- Heavy atoms: 50
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 179.49
- LogP: 4.58
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.1

## 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 IC50; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(C(C)C)cc2)CN1C/C=C/[C@@H](N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL67174
- Molecule type: Small molecule
- Molecular weight: 723.76
- Heavy atoms: 47
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 179.49
- LogP: 4.03
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of [3H]N-methylspiperone from human Dopamine receptor D2 receptor expressed in fibroblast cell membranes at 10 uM after 90 mins by scintillation counting method
- Assay organism: Homo sapiens
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL1882801
- Molecule type: Small molecule
- Molecular weight: 363.29
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 4.39
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.87

## 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: O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)nc1Cl
- Properties:
- ChEMBL ID: CHEMBL4060376
- Molecule type: Small molecule
- Molecular weight: 364.28
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.23
- LogP: 3.78
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HIV1 3B replication in human H9 cells assessed as inhibition of p24 antigen production after 4 days by ELISA
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: H9
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H](OC(=O)c2ccc(F)cc2)[C@](C)(COC(C)=O)[C@@H]1C[C@@H]3O
- Properties:
- ChEMBL ID: CHEMBL473467
- Molecule type: Small molecule
- Molecular weight: 484.61
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 5.46
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)OC[C@]1(C)[C@@H]2C[C@H](O)[C@@]34CC(=O)[C@@H](CC[C@H]3[C@]2(C)CC[C@H]1O)C4
- Properties:
- ChEMBL ID: CHEMBL514213
- Molecule type: Small molecule
- Molecular weight: 364.48
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 2.47
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimycobacterial activity against Mycobacterium tuberculosis H37Rv infected in human THP-1 cells assessed as inhibition of bacterial growth
- Assay organism: Mycobacterium tuberculosis
- Assay cell type: THP-1
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: O=C(CCC(F)(F)F)N1CCC(c2ccc(F)nc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5290440
- Molecular weight: 304.29
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 33.2
- LogP: 3.27
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: O=C(CCC(F)(F)F)N1CCC(c2ccncc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL5281046
- Molecular weight: 304.29
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 33.2
- LogP: 3.27
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration against human Peroxisome proliferator activated receptor gamma
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL121
- Preferred name: ROSIGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.53
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL371120
- Molecule type: Small molecule
- Molecular weight: 456.54
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.8
- LogP: 5.36
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccncc1)N1CCC2(CCN(Cc3ccccc3OC(F)(F)C(F)F)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL583212
- Molecule type: Small molecule
- Molecular weight: 465.49
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 45.67
- LogP: 4.84
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5128.61; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: CC1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccnc(N)c3)CC4)cccc2O1
- Properties:
- ChEMBL ID: CHEMBL567627
- Molecule type: Small molecule
- Molecular weight: 434.58
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.69
- LogP: 3.9
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: PROTAC activity at CRBN/BRD4-S in human MM1.S cells assessed as induction of protein degradation at 1 uM measured after 1 to 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MM1.S
- Target name: Protein cereblon/Bromodomain-containing protein 4
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nnc2n1-c1ccc(-c3ccc(CN(C)CCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL5432216
- Molecular weight: 742.32
- Heavy atoms: 54
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 112.46
- LogP: 7.21
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.11

## 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: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL4094346
- Molecule type: Small molecule
- Molecular weight: 785.28
- Heavy atoms: 55
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 194.05
- LogP: 3.68
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of proteasome in human Jurkat cells assessed as accumulation of ubiquitinated protein at 50 uM by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC=C(B5OC(C)(C)C(C)(C)O5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2376193
- Molecule type: Small molecule
- Molecular weight: 635.74
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.86
- LogP: 8.55
- Rotatable bonds: 4
- Ring count: 6
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.24

## 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: CC1(C)CC[C@]2(C(=O)NCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC=C(B6OC(C)(C)C(C)(C)O6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL2376191
- Molecule type: Small molecule
- Molecular weight: 621.71
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.86
- LogP: 8.16
- Rotatable bonds: 4
- Ring count: 6
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1