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: Kinase Inhibition Assay: The effect of test compounds on the activity of the protein kinases GSK-3β, VEGFR-2 and FLT-3 was evaluated based on half maximal inhibitory concentration (IC50) values determined by Millipore UK Ltd; Gemini Crescent; Dundee Technology Park; Dundee DD2 1SW; UK (IC50Profiler). Detailed protocols can be found at: www.millipore.com/drugdiscovery/dd3/assayprotocols.
- Assay organism: Homo sapiens
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C2=C(c3cn(CCN)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3983434
- Molecule type: Small molecule
- Molecular weight: 421.45
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 104.81
- LogP: 2.19
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 227; units nM; pChEMBL 6.64; comment 410855

## Query Molecule B
- Canonical SMILES: COc1cc(C2=C(c3cn(CCN4CCCCC4)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3956492
- Molecule type: Small molecule
- Molecular weight: 489.57
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.03
- LogP: 3.72
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human MMP13 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
- Assay organism: Homo sapiens
- Target name: Collagenase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(C(F)(F)F)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
- Properties:
- ChEMBL ID: CHEMBL1683449
- Molecule type: Small molecule
- Molecular weight: 595.06
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.7
- LogP: 5.06
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 260; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: Cc1cc(C(F)(F)F)ccc1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
- Properties:
- ChEMBL ID: CHEMBL1683455
- Molecule type: Small molecule
- Molecular weight: 574.64
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.7
- LogP: 4.72
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of mitochondrial membrane potential disruption in mouse A20 cells at cytotoxic IC50 after 4 hrs by TMRE dye based flow cytometry
- Assay organism: Mus musculus
- Assay cell type: A20
- Target name: A20
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4075295
- Molecule type: Small molecule
- Molecular weight: 2095.48
- Heavy atoms: 150
- Hydrogen bond donors: 45
- Hydrogen bond acceptors: 24
- TPSA: 1051.88
- LogP: -10.09
- Rotatable bonds: 69
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.01

## 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: N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4105388
- Molecule type: Small molecule
- Molecular weight: 1981.37
- Heavy atoms: 142
- Hydrogen bond donors: 43
- Hydrogen bond acceptors: 22
- TPSA: 993.68
- LogP: -8.33
- Rotatable bonds: 65
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant PLK1 using RBERCHKtide as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate at <10 uM after 80 mins by scintillation counting
- Target name: Serine/threonine-protein kinase PLK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(-c2ccnc(Nc3ccc(Cl)cc3)n2)nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2036727
- Molecule type: Small molecule
- Molecular weight: 335.8
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.63
- LogP: 4.43
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cn1c(=O)c2ccc(-c3nc4ccccc4n3C)nc2n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL2036871
- Molecule type: Small molecule
- Molecular weight: 321.34
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 74.71
- LogP: 1.19
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A2780S cells assessed as reduction in cell viability measured after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A2780S
- Target name: A2780S
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(Oc2cccc(CNc3cc4c(cn3)[nH]c3ccccc34)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5087670
- Molecule type: Unknown
- Molecular weight: 395.46
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 59.17
- LogP: 6.13
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 148; units nM; pChEMBL 6.83

## Query Molecule B
- Canonical SMILES: c1ccc2c(c1)[nH]c1cnc(NCc3ccsc3)cc12
- Properties:
- ChEMBL ID: CHEMBL5074579
- Molecule type: Unknown
- Molecular weight: 279.37
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 40.71
- LogP: 4.39
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
- Target name: Dipeptidyl peptidase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](c1ccc(-c2ccccc2)c(F)c1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL365996
- Molecule type: Small molecule
- Molecular weight: 458.43
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.63
- LogP: 4.13
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 48000; units nM; pChEMBL 4.32

## Query Molecule B
- Canonical SMILES: C[C@@H](c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL365780
- Molecule type: Small molecule
- Molecular weight: 518.53
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 117.77
- LogP: 3.39
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cnc(-c2ccccc2C2COC2)nc1NCc1ccc(-n2ccnn2)cc1
- Properties:
- ChEMBL ID: CHEMBL3356516
- Molecule type: Small molecule
- Molecular weight: 398.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.75
- LogP: 3.76
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.53

## 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: Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1
- Properties:
- ChEMBL ID: CHEMBL3182437
- Molecule type: Small molecule
- Molecular weight: 384.49
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.52
- LogP: 4.77
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL1358
- Preferred name: FULVESTRANT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 606.78
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.52
- LogP: 8.68
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.13

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCC[C@@H](CCCCCCCCCCCc1cc(O)cc(O)c1Cc1c(O)c(C)cc(C(C)=O)c1O)OS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL4456485
- Molecule type: Unknown
- Molecular weight: 622.82
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 161.59
- LogP: 7.82
- Rotatable bonds: 21
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of COX-2-mediated PGE2 production in LPS-induced human whole blood after 24 hrs by RIA
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccnc(C(=O)c2[nH]c3ccc(F)cc3c2CC(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL1950017
- Molecule type: Small molecule
- Molecular weight: 312.3
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.05
- LogP: 2.87
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: Cc1ccnc(C(=O)c2[nH]c3cc(Cl)c(F)cc3c2CC(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL1950016
- Molecule type: Small molecule
- Molecular weight: 346.75
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.05
- LogP: 3.52
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound is evaluated for inhibitory effect on the generation of Leukotriene B4 (LTB4) from human neutrophils
- Assay organism: Homo sapiens
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(/C=C2\CCNC2=O)cc(C(C)(C)C)c1O
- Properties:
- ChEMBL ID: CHEMBL60315
- Molecule type: Small molecule
- Molecular weight: 301.43
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 3.89
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.77

## 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: CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL52
- Preferred name: NORDIHYDROGUAIARETIC ACID
- Molecule type: Small molecule
- Molecular weight: 302.37
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 3.57
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against gamma thrombin
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)C2CC1[C@]1(C)OB(C(Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)O[C@@H]1C2
- Properties:
- ChEMBL ID: CHEMBL285285
- Molecule type: Small molecule
- Molecular weight: 677.65
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.2
- LogP: 5.51
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.01; units nM; pChEMBL 10.96

## Query Molecule B
- Canonical SMILES: CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
- Properties:
- ChEMBL ID: CHEMBL290577
- Molecule type: Small molecule
- Molecular weight: 657.66
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.2
- LogP: 5.7
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 10.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against CHO cells after 2 days by MTT assay
- Assay organism: Cricetulus griseus
- Assay cell type: CHO
- Target name: CHO
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3331526
- Molecule type: Small molecule
- Molecular weight: 716.62
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 10.05
- Rotatable bonds: 26
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90820; units nM; pChEMBL 4.04

## Query Molecule B
- Canonical SMILES: CCCCCC[N+](C)(CCCCCC)CCC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3331523
- Molecule type: Small molecule
- Molecular weight: 548.3
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 5.37
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to thiol-bearing RNA1 aptamer assessed as RNA1-compound conjugate formation at 1 uM after 1 hr by MALDI-MS analysis in presence of complementary DNA
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)CBr)C(=O)NCc1ccc(Nc2cc(-c3ccccc3)nc3c(C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)cccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL1824703
- Molecule type: Small molecule
- Molecular weight: 744.69
- Heavy atoms: 50
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 217.21
- LogP: 3.64
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.04

## 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(C)[C@H](NC(=O)[C@H](CO)NC(=O)CBr)C(=O)NCc1ccc(Nc2cc(-c3ccccc3)nc3c(C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)cccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL1824704
- Molecule type: Small molecule
- Molecular weight: 831.77
- Heavy atoms: 56
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 9
- TPSA: 266.54
- LogP: 2.12
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: HTLA
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
- Properties:
- ChEMBL ID: CHEMBL443034
- Molecule type: Small molecule
- Molecular weight: 423.56
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.04
- LogP: 3.95
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.8; units nM; pChEMBL 9.1

## Query Molecule B
- Canonical SMILES: Clc1cccc(N2CCN(CCCOc3ccc4scnc4c3)CC2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL2165139
- Molecule type: Small molecule
- Molecular weight: 422.38
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 28.6
- LogP: 5.19
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6.9
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Serine/threonine-protein kinase PLK3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C(=NNc2cccc3c(=O)[nH][nH]c(=O)c23)C(c2ccccc2)=NN1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1984274
- Molecule type: Small molecule
- Molecular weight: 424.42
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 122.78
- LogP: 2.44
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1258.93; units nM; pChEMBL 5.9; comment active

## Query Molecule B
- Canonical SMILES: Nc1csc(Nc2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL1998975
- Molecule type: Small molecule
- Molecular weight: 191.26
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 50.94
- LogP: 2.47
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.6