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: Anxiolytic-like activity in Albino Swiss CD-1 mouse assessed as increase in number of punished crossings at 2.5 mg/kg, ip administered for 30 mins prior to test measured for 1 min by four-plate test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c(OCCN2CCN(CCOCCO)CC2)c(C)c1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL4217238
- Molecule type: Small molecule
- Molecular weight: 409.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 45.17
- LogP: 2.46
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.64

## 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: COc1ccccc1N1CCN(CCOCCOc2c(C)cc(C)cc2C)CC1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL4207653
- Molecule type: Small molecule
- Molecular weight: 471.47
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 34.17
- LogP: 4.68
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxic activity evaluated against A549 tumor cells
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL34259
- Preferred name: METHOTREXATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.45
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 210.54
- LogP: 0.27
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31; units nM; pChEMBL 7.51

## Query Molecule B
- Canonical SMILES: COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
- Properties:
- ChEMBL ID: CHEMBL7492
- Preferred name: PIRITREXIM
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 325.37
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 109.17
- LogP: 2.11
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: 6,7-dimethyl-8-ribityllumazine synthase
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccc(S(=O)(=O)NCCCCC(F)(F)P(=O)(O)O)c3cccc1c23
- Properties:
- ChEMBL ID: CHEMBL1096338
- Molecule type: Small molecule
- Molecular weight: 434.36
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 132.8
- LogP: 2.62
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.37

## 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=C1Nc2ccc(S(=O)(=O)NCCCCOP(=O)(O)O)c3cccc1c23
- Properties:
- ChEMBL ID: CHEMBL1097477
- Molecule type: Small molecule
- Molecular weight: 400.35
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 142.03
- LogP: 1.57
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by cinnamaldehyde induction by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Transient receptor potential cation channel subfamily A member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N1S(=O)(=O)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4103225
- Molecule type: Small molecule
- Molecular weight: 541.5
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 105.15
- LogP: 3.5
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 69; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)nc(C3CC3)n2)N1S(=O)(=O)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4079886
- Molecule type: Small molecule
- Molecular weight: 582.56
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 118.04
- LogP: 3.77
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HSV Con1 GT1b infected in HuH7 cells by replicon assay
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh-7
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: C[C@H]1CC[C@H](n2nncc2-c2cc(-c3ccccc3)sc2C(=O)O)CC1
- Properties:
- ChEMBL ID: CHEMBL1210273
- Molecule type: Small molecule
- Molecular weight: 367.47
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.01
- LogP: 5.12
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.69

## 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 EC50; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: CC(C)N(c1cc(-c2ccccc2)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1
- Properties:
- ChEMBL ID: CHEMBL561360
- Molecule type: Small molecule
- Molecular weight: 385.53
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 5.68
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at TRPA1 (unknown origin) channel desensitization in presence of icilin
- Assay organism: Homo sapiens
- Target name: Transient receptor potential cation channel subfamily A member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL2387541
- Preferred name: TETRAHYDROCANNABIVARIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 286.41
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 4.96
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 870; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
- Properties:
- ChEMBL ID: CHEMBL74415
- Preferred name: CANNABINOL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 310.44
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 5.73
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HMEC1 cells
- Assay organism: Homo sapiens
- Assay cell type: HMEC-1
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2snnc2-c2cc(OC)c(OC)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL243034
- Molecule type: Small molecule
- Molecular weight: 358.42
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 62.7
- LogP: 3.91
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24.6; units nM; pChEMBL 7.61

## Query Molecule B
- Canonical SMILES: COc1cc(-c2nnsc2-c2ccc3c(c2)OCO3)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL233188
- Molecule type: Small molecule
- Molecular weight: 372.4
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 71.93
- LogP: 3.63
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human HT-29 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(Cl)cc(Nc2c[nH]nc2-c2nc3cc(CN4CCOCC4)ccc3[nH]2)n1
- Properties:
- ChEMBL ID: CHEMBL2392101
- Molecule type: Small molecule
- Molecular weight: 424.9
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 107.64
- LogP: 3.28
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 352; units nM; pChEMBL 6.45

## Query Molecule B
- Canonical SMILES: CCN(CC)Cc1ccc2[nH]c(-c3n[nH]cc3Nc3cc(Cl)nc(Sc4ccc(NC(=O)C5CC5)cc4)n3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL2392110
- Molecule type: Small molecule
- Molecular weight: 588.14
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 127.51
- LogP: 6.48
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q80H and D168E mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh-7
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL218394
- Preferred name: BOCEPREVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 519.69
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 150.7
- LogP: 1.71
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
- Properties:
- ChEMBL ID: CHEMBL501849
- Preferred name: SIMEPREVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 749.96
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 156.89
- LogP: 5.25
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human Jurkat cells assessed as caspase3/7 cleavage by luminometric assay
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccccc1CN1CCCN(Cc2ccccc2N(C)C)C1c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL471728
- Molecule type: Small molecule
- Molecular weight: 429.61
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 25.85
- LogP: 4.62
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.55

## 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: c1cc(-c2sc(-c3ccncc3)c(-c3ccncc3)c2-c2ccncc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL472994
- Molecule type: Small molecule
- Molecular weight: 392.49
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.56
- LogP: 6
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cytochrome P450 2A13
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC[C@H]1c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL3
- Preferred name: NICOTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 162.24
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.13
- LogP: 1.85
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 54000; units nM; pChEMBL 4.27

## Query Molecule B
- Canonical SMILES: Cc1coc2c1CC[C@@H](C)C2
- Properties:
- ChEMBL ID: CHEMBL3526658
- Molecule type: Small molecule
- Molecular weight: 150.22
- Heavy atoms: 11
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 13.14
- LogP: 2.71
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of FMS (unknown origin) at 1 uM preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by P81 filter binding method
- Assay organism: Homo sapiens
- Target name: Macrophage colony-stimulating factor 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)Oc1ccc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2c1
- Properties:
- ChEMBL ID: CHEMBL5418625
- Molecular weight: 561.65
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 114.27
- LogP: 5.17
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.29

## 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: O=C(C1CC1)N1CCC[C@H](Nc2nccc(-n3c(-c4ccc5ccccc5c4)nc4c(F)cc(O)cc43)n2)C1
- Properties:
- ChEMBL ID: CHEMBL5430912
- Molecular weight: 522.58
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.17
- LogP: 5.29
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human liver cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-PhePhe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate pretreated for 15 mins followed by substrate addition measured at 5 mins interval for 120 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Cathepsin D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4167618
- Molecule type: Small molecule
- Molecular weight: 965.16
- Heavy atoms: 69
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 298.18
- LogP: 0.26
- Rotatable bonds: 26
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)O)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL4170992
- Molecule type: Small molecule
- Molecular weight: 945.17
- Heavy atoms: 67
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 287.18
- LogP: 0.15
- Rotatable bonds: 27
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of EML4-ALK I1171N mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth at 1000 nmol/L incubated for 3 to 5 weeks
- Assay organism: Homo sapiens
- Assay cell type: BaF3
- Target name: EML4-ALK
- Target type: CHIMERIC PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
- Properties:
- ChEMBL ID: CHEMBL1738797
- Preferred name: ALECTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 482.63
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.36
- LogP: 4.77
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.58

## 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: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL2403108
- Preferred name: CERITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 558.15
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 105.24
- LogP: 6.36
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human LoVo cells assessed as reduction in cell viability incubated for 48 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: LoVo
- Target name: LoVo
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC
- Properties:
- ChEMBL ID: CHEMBL13045
- Preferred name: CHELERYTHRINE
- Molecule type: Small molecule
- Molecular weight: 348.38
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.8
- LogP: 3.72
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 1
- Fraction Csp3: 0.19
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: CCOc1cc2c3ccc(OC)c(OC)c3c[n+](C)c2c2cc3c(cc12)OCO3
- Properties:
- ChEMBL ID: CHEMBL5593587
- Molecular weight: 392.43
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 50.03
- LogP: 4.12
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 1
- Fraction Csp3: 0.26
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.4