jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of [3H]CP55940 from rat brain membrane CB1 assessed as reduction in maximum binding capacity at 4 nM incubated for 1 hr by TopCount scintillation counting method relative to control
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL85071
- Molecule type: Small molecule
- Molecular weight: 388.59
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 6.3
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.54

## 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: CC1(C)Oc2cc(C3(CCCCCCCC#N)CCCC3)cc(O)c2[C@@H]2C[C@H](CN=[N+]=[N-])CC[C@H]21
- Properties:
- ChEMBL ID: CHEMBL5084325
- Molecule type: Unknown
- Molecular weight: 478.68
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 102.01
- LogP: 8.44
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human plasma BChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CNCCc2ccc(O)cc2)cc1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5573736
- Molecular weight: 363.46
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 50.72
- LogP: 4.31
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 290; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: COc1cc(CNCCc2ccc(O)cc2)ccc1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5576032
- Molecular weight: 363.46
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 50.72
- LogP: 4.31
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 6.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 group O BCF06 infected in PHA-stimulated human PBMC assessed as inhibition p24 production after 10 to 12 days by ELISA
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCCC3)[nH]c3ccc(Cl)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL1766209
- Molecule type: Small molecule
- Molecular weight: 445.97
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 82.27
- LogP: 4.05
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.2; units nM; pChEMBL 9.7

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCn3cccc3)[nH]c3ccc(Cl)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL1766237
- Molecule type: Small molecule
- Molecular weight: 455.97
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.96
- LogP: 4.5
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 8.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human placental microsomal CYP19 using [1beta-3H]androstenedione substrate pre-incubated for 5 mins by scintillation counting method
- Assay organism: Homo sapiens
- Target name: Aromatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cc(Cn2ccnc2)c2ccc(OCc3cccc(C(F)(F)F)c3)cc2o1
- Properties:
- ChEMBL ID: CHEMBL1688892
- Molecule type: Small molecule
- Molecular weight: 400.36
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.26
- LogP: 4.64
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 235; units nM; pChEMBL 6.63

## Query Molecule B
- Canonical SMILES: O=C(Cn1ccnc1)c1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3359964
- Molecule type: Small molecule
- Molecular weight: 376.33
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.35
- LogP: 4.24
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at mouse P2Y14 expressed in human HEK cells coexpressing Galphai5 assessed as inhibition of UDP-glucose stimulated calcium release by FLIPR assay
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: P2Y purinoceptor 14
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4O)c3C2)c1
- Properties:
- ChEMBL ID: CHEMBL1771437
- Molecule type: Small molecule
- Molecular weight: 451.53
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.24
- LogP: 5.06
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6500; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: CCc1cccc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4cccc(Cl)c4)c3C2)c1
- Properties:
- ChEMBL ID: CHEMBL1771249
- Molecule type: Small molecule
- Molecular weight: 469.98
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.01
- LogP: 6.01
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Relaxation
- Label type: binary
- Binary semantics: activity
- Assay description: Agonism of endothelin A receptor was determined as maximal rate of vascular endothelium-dependent relaxation at the concentration of 10E-5 M/L; - = no activity
- Assay organism: Oryctolagus cuniculus
- Target name: Endothelin-1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.N#CC(c1ccc(Cl)c(F)c1)N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL543861
- Molecule type: Small molecule
- Molecular weight: 291.15
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.26
- LogP: 2.8
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- 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 Relaxation; comment Not Active

## Query Molecule B
- Canonical SMILES: Cl.N#CCCN1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL545491
- Molecule type: Small molecule
- Molecular weight: 174.67
- Heavy atoms: 11
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.03
- LogP: 1.81
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC3 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL404313
- Preferred name: ASIATIC ACID
- Molecule type: Small molecule
- Molecular weight: 488.71
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 97.99
- LogP: 5.03
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 67250; units nM; pChEMBL 4.17

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H](F)C[C@@H]2[C@@]5(C)C(C=O)=C[C@@](C)(COC(=O)/C=C/c6ccccc6)[C@@H]5CC[C@]24C)[C@H]13
- Properties:
- ChEMBL ID: CHEMBL3786414
- Molecule type: Small molecule
- Molecular weight: 616.81
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.67
- LogP: 7.93
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 6.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human K562 cells assessed as induction of caspase 3/7 activity at 40 uM after 8 to 48 hrs by luminescent assay relative to untreated control in presence of 50 uM z-VAD
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1Cc2cnc3[nH]nc(N)c3c2-c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3329987
- Molecule type: Small molecule
- Molecular weight: 250.31
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.59
- LogP: 2.87
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.64

## 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: Nc1n[nH]c2ncc3c(c12)-c1ccccc1CC3
- Properties:
- ChEMBL ID: CHEMBL3329988
- Molecule type: Small molecule
- Molecular weight: 236.28
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.59
- LogP: 2.31
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK3 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL221959
- Preferred name: TOFACITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.91
- LogP: 1.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.93

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55; units nM; pChEMBL 7.26

## Query Molecule B
- Canonical SMILES: N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
- Properties:
- ChEMBL ID: CHEMBL1789941
- Preferred name: RUXOLITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.18
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 6.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CCc2cccc(OCCCCCCCCOc3cccc(CCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL239530
- Molecule type: Small molecule
- Molecular weight: 735.03
- Heavy atoms: 54
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 49.88
- LogP: 8.23
- Rotatable bonds: 21
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.08

## 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 Ki; relation =; value 573; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCc2cccc(OCCCCCCCCCCOc3cccc(CCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL240729
- Molecule type: Small molecule
- Molecular weight: 763.08
- Heavy atoms: 56
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 49.88
- LogP: 9.01
- Rotatable bonds: 23
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant HDAC2 (unknown origin) after 10 mins by fluorimetric analysis
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL503
- Preferred name: LOVASTATIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 404.55
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 4.2
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25933; units nM; pChEMBL 4.59

## Query Molecule B
- Canonical SMILES: C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]2[C@@H](OC(=O)Nc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL2347010
- Molecule type: Small molecule
- Molecular weight: 764.05
- Heavy atoms: 54
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 153.9
- LogP: 8.6
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TGFbeta1-induced epithelial-mesenchymal transition in human SNU182 cells assessed as reduction in downregulation of E-cadherin expression at 12.5 uM preincubated for 2 hrs followed by TGFbeta1 addition measured after 48 hrs by Western blot method
- Assay organism: Homo sapiens
- Assay cell type: SNU-182
- Target name: SNU-182
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1c2ccccc2c2cc(/C=C/C(=O)CCc3ccc(O)c(OC)c3)ccc21
- Properties:
- ChEMBL ID: CHEMBL4064692
- Molecule type: Small molecule
- Molecular weight: 399.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.46
- LogP: 5.74
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.4

## 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: CCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL25948
- Preferred name: SHOGAOL
- Molecule type: Small molecule
- Molecular weight: 276.38
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 4.04
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK2
- Target name: Cyclin-dependent kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(CNC(=O)c2nn(C)c3c2CCc2cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc2-3)ccn1
- Properties:
- ChEMBL ID: CHEMBL1169805
- Molecule type: Small molecule
- Molecular weight: 523.65
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 104.1
- LogP: 3.1
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 319; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: NCCCn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2
- Properties:
- ChEMBL ID: CHEMBL1171950
- Molecule type: Small molecule
- Molecular weight: 363.43
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 124.74
- LogP: 1.63
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to alpha1A adrenergic receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: Alpha-1A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCCN)cc3)nc3ccccc3c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5562557
- Molecular weight: 523.77
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 79.62
- LogP: 8.97
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- 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: CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCN)cc3)nc3ccccc3c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5565378
- Molecular weight: 509.74
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 79.62
- LogP: 8.58
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of humanized rabbit cathepsin K
- Assay organism: Homo sapiens
- Target name: Cathepsin K
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc3ncccc3c2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
- Properties:
- ChEMBL ID: CHEMBL605341
- Molecule type: Small molecule
- Molecular weight: 498.52
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.81
- LogP: 5.77
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.4; units nM; pChEMBL 9.4

## Query Molecule B
- Canonical SMILES: CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
- Properties:
- ChEMBL ID: CHEMBL481611
- Preferred name: ODANACATIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 525.57
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.06
- LogP: 4.63
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 9.7