jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human XPO1 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Exportin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 4427.74; units nM; pChEMBL 5.35

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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HK2 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HK-2
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL535
- Preferred name: SUNITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 398.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5850; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL3288854
- Molecule type: Small molecule
- Molecular weight: 425.51
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 80.47
- LogP: 2.84
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: CDK9/Cyclin-T2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.77; units nM; pChEMBL 8.42

## Query Molecule B
- Canonical SMILES: CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@@H]1CO
- Properties:
- ChEMBL ID: CHEMBL3905910
- Preferred name: VORUCICLIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 469.84
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.14
- LogP: 4.32
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 9.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity in human SH-SY5Y cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cc(OCCCNC2CCN(Cc3ccccc3)CC2)c2ccc(-c3ccncc3)cc2o1
- Properties:
- ChEMBL ID: CHEMBL5439636
- Molecular weight: 469.59
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 67.6
- LogP: 4.88
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10196; units nM; pChEMBL 4.99

## Query Molecule B
- Canonical SMILES: O=c1cc(OCCCN2CCC(NCc3ccc(F)c(F)c3)CC2)c2ccc(-c3cccnc3)cc2o1
- Properties:
- ChEMBL ID: CHEMBL5430322
- Molecular weight: 505.57
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 67.6
- LogP: 5.16
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H](CN1CCCCCC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
- Properties:
- ChEMBL ID: CHEMBL4171152
- Molecule type: Small molecule
- Molecular weight: 359.51
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 64.6
- LogP: 2.42
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.76

## 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: NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5573751
- Molecular weight: 706.8
- Heavy atoms: 51
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 9
- TPSA: 255.15
- LogP: -1.76
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse 3T3L1 cells assessed as decrease in cell viability at 40 uM after 48 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: 3T3-L1
- Target name: 3T3-L1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](NC(=O)c5c(C)noc5C)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4242791
- Molecule type: Small molecule
- Molecular weight: 541.78
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.46
- LogP: 5.57
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.42

## 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: Cc1noc(C)c1C(=O)N[C@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4244167
- Molecule type: Small molecule
- Molecular weight: 514.71
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.66
- LogP: 5.52
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC 43300 after 16 hrs by broth microdilution assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL4215900
- Molecule type: Small molecule
- Molecular weight: 260.73
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.59
- LogP: 2.94
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.71

## 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: Cl.Nc1nccc(-c2c[nH]c3ccccc23)n1
- Properties:
- ChEMBL ID: CHEMBL4218319
- Molecule type: Small molecule
- Molecular weight: 246.7
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.59
- LogP: 2.63
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inverse agonist activity at human CB2 receptor expressed in CHO cell membrane assessed as increase in forskolin-stimulated cAMP production by scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(C(C)(C)C)cc12
- Properties:
- ChEMBL ID: CHEMBL2381811
- Molecule type: Small molecule
- Molecular weight: 400.57
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.4
- LogP: 4.44
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 351; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(CC)cc12
- Properties:
- ChEMBL ID: CHEMBL2381809
- Molecule type: Small molecule
- Molecular weight: 410.56
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.4
- LogP: 3.95
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TLR4 in Sprague-Dawley rat cardiomyocytes assessed as reduction in LPS-induced LDH release at 10 to 20 uM preincubated for 1 hr followed by LPS stimulation for 5 hrs by NADH detection based colorimetric analysis
- Assay organism: Rattus norvegicus
- Target name: Toll-like receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4557561
- Molecule type: Unknown
- Molecular weight: 505.57
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 196.79
- LogP: -0.79
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.19

## 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: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4473781
- Molecule type: Unknown
- Molecular weight: 489.62
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 159.49
- LogP: 0.4
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Plasmodium falciparum recombinant His-tagged falcipain-2 expressed in Escherichia coli assessed as inhibition constant using Cbz-Phe-Arg-AMC as substrate by fluorescence spectrophotometer assay
- Assay organism: Plasmodium falciparum
- Target name: Falcipain 2
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: N=C(NC(=O)OCc1ccccc1)NC(=O)c1ccc(C(=O)NCc2ccc(NC(=O)OCc3ccccc3)cc2)o1
- Properties:
- ChEMBL ID: CHEMBL5439199
- Molecular weight: 569.57
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 171.85
- LogP: 4.55
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1080; units nM; pChEMBL 5.97

## Query Molecule B
- Canonical SMILES: N=C(NC(=O)OCc1ccccc1)NC(=O)c1ccc(C(=O)OCc2ccccc2)o1
- Properties:
- ChEMBL ID: CHEMBL5407886
- Molecular weight: 421.41
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 130.72
- LogP: 3.23
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: Aurora kinase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1cc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL3716346
- Molecule type: Small molecule
- Molecular weight: 414.88
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.8
- LogP: 3.84
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 278; units nM; pChEMBL 6.56

## Query Molecule B
- Canonical SMILES: CC(C)(Nc1cccc(C(=O)NCCC(N)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
- Properties:
- ChEMBL ID: CHEMBL3716783
- Molecule type: Small molecule
- Molecular weight: 533.54
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 154.89
- LogP: 3.63
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 6.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against HLF cells assessed as inhibition of cell proliferation after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL6966
- Preferred name: VERAPAMIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.61
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.95
- LogP: 5.09
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27180; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL348475
- Preferred name: TARIQUIDAR
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 646.74
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.25
- LogP: 6.37
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Actinomadura sp. R39 PBP using S2d as substrate incubated for 60 mins prior to substrate addition by DTNB-based spectrophotometry
- Assay organism: Actinomadura sp. R39
- Target name: D-alanyl-D-alanine carboxypeptidase
- Target type: SINGLE PROTEIN
- Target organism: Actinomadura sp. R39

## Reference Molecule A
- Canonical SMILES: O=C(NCB(O)O)c1ccccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2035295
- Molecule type: Small molecule
- Molecular weight: 246.98
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.56
- LogP: 0.45
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: O=C(NCB(O)O)c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL2035289
- Molecule type: Small molecule
- Molecular weight: 213.43
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.56
- LogP: 0.08
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.07
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Homeodomain-interacting protein kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(C#N)C(c2ccc3[nH]nc(C)c3c2)C(C#N)=C(C)N1
- Properties:
- ChEMBL ID: CHEMBL4593677
- Preferred name: BAY-474
- Molecule type: Unknown
- Molecular weight: 289.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.29
- LogP: 3.15
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.84

## 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; relation =; value -4; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
- Properties:
- ChEMBL ID: CHEMBL2180408
- Preferred name: JNJ-42396302
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 353.43
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 64.78
- LogP: 2.13
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0