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: Induction of human A375 cell differentiation assessed as formation of vimentin intermediate filament at 20 uM after 96 hrs by immunofluorescence analysis
- Assay organism: Homo sapiens
- Assay tissue: Intermediate filament
- Assay cell type: A-375
- Target name: A-375
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
- Properties:
- ChEMBL ID: CHEMBL57
- Preferred name: NEVIRAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.12
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.86

## 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: CCC(C)Sc1nc([C@@H](CC)c2c(F)cccc2F)c(C)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL1818352
- Molecule type: Small molecule
- Molecular weight: 352.45
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.75
- LogP: 4.79
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4441613
- Molecule type: Unknown
- Molecular weight: 408.48
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 138.67
- LogP: 0.25
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 86.6; units nM; pChEMBL 7.06

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(C[Se]c2ccc(NC(=O)CN3C(=O)NC4(CCCCCC4)C3=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4464229
- Molecule type: Unknown
- Molecular weight: 563.54
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 138.67
- LogP: 1.45
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Decrease in androgen receptor protein expression in LNCaP cells by Western blotting
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
- Properties:
- ChEMBL ID: CHEMBL583912
- Preferred name: (-)-EPICATECHIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 290.27
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 110.38
- LogP: 1.55
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: CCN(CCO)C(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL394532
- Molecule type: Small molecule
- Molecular weight: 352.26
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.23
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PI3K p110gamma catalytic subunit by AlphaScreen assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cc(-c2cnc3[nH]ccc3c2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1645094
- Molecule type: Small molecule
- Molecular weight: 195.22
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.57
- LogP: 2.62
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70000; units nM; pChEMBL 4.16

## Query Molecule B
- Canonical SMILES: Nc1ncnc2sc(-c3ccncc3)nc12
- Properties:
- ChEMBL ID: CHEMBL1645095
- Molecule type: Small molecule
- Molecular weight: 229.27
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.58
- LogP: 1.73
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HSV2 Lyons
- Assay organism: Human alphaherpesvirus 2
- Target name: Human alphaherpesvirus 2
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 2

## Reference Molecule A
- Canonical SMILES: O=C(Cn1c(=O)ccn(CCCOc2ccc(Br)cc2)c1=O)Nc1ccc(Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3623859
- Molecule type: Small molecule
- Molecular weight: 550.41
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 91.56
- LogP: 4.67
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- 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(Cn1c(=O)ccn(CCCCCOc2ccccc2)c1=O)Nc1ccc(Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3623854
- Molecule type: Small molecule
- Molecular weight: 499.57
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 91.56
- LogP: 4.69
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Cunninghamella bertholletiae FMR-9598 infected in neutropenic OF1 mouse assessed as decreased fungal load in kidney at 60 mg/kg, po qd administered 1 day post infection measured after 4 to 5 days relative to untreated control
- Assay organism: Cunninghamella bertholletiae
- Assay tissue: Feces
- Target name: Cunninghamella bertholletiae
- Target type: ORGANISM
- Target organism: Cunninghamella bertholletiae

## Reference Molecule A
- Canonical SMILES: CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL1397
- Preferred name: POSACONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 700.79
- Heavy atoms: 51
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 115.7
- LogP: 4.57
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.2

## 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: C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
- Properties:
- ChEMBL ID: CHEMBL267345
- Preferred name: AMPHOTERICIN B
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 924.09
- Heavy atoms: 65
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 17
- TPSA: 319.61
- LogP: 0.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antineoplastic activity against mouse P388 cells allografted in CDF1 mouse assessed as survival at 20 mg/kg qd for 9 days
- Assay organism: Mus musculus
- Assay cell type: P388
- Target name: P388
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)CCNc1ccc(NCCN(C)C)c2c1C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL276898
- Molecule type: Small molecule
- Molecular weight: 380.49
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 64.68
- LogP: 2.41
- Rotatable bonds: 8
- 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: 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: O=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(O)c21
- Properties:
- ChEMBL ID: CHEMBL149805
- Molecule type: Small molecule
- Molecular weight: 326.35
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 98.66
- LogP: 1.16
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HEL cells assessed as inhibition of cell growth incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEL
- Target name: HEL
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)CCCCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5632156
- Molecular weight: 474.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 151.46
- LogP: 3.08
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 420; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: Nc1ccccc1NC(=O)CCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5631734
- Molecular weight: 446.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 151.46
- LogP: 2.3
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TRKB (unknown origin) measured after 40 mins by HTRF
- Assay organism: Homo sapiens
- Target name: BDNF/NT-3 growth factors receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3OC)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4874046
- Molecule type: Unknown
- Molecular weight: 417.39
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 88.17
- LogP: 4.35
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39.44; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3137331
- Preferred name: DEFACTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 510.5
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 142.1
- LogP: 2.4
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human TGBC11TKB cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: TGBC11TKB
- Target name: TGBC11TKB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
- Properties:
- ChEMBL ID: CHEMBL1879463
- Preferred name: DACTOLISIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 469.55
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 76.5
- LogP: 5.89
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 410.33; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL65
- Preferred name: CAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.42
- LogP: 2.08
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 7.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-inflammatory activity against zymosan A-induced Sabra mouse model assessed as reduction in paw swelling at 10 to 25 mg/kg, ip measured after 6 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)C)c(O)c1C
- Properties:
- ChEMBL ID: CHEMBL5407741
- Molecular weight: 330.51
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 6.23
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.48

## 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: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC)cc(CCCCC)c(C)c1OC
- Properties:
- ChEMBL ID: CHEMBL5431623
- Molecular weight: 356.55
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 18.46
- LogP: 6.76
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human A549-T24 cells over-expressing class-3 beta-tubulin
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@]1(NC(=O)N2Cc3ccccc3C2)C[C@H]2CN(CCc3c([nH]c4ccc(F)cc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
- Properties:
- ChEMBL ID: CHEMBL4211610
- Molecule type: Small molecule
- Molecular weight: 973.16
- Heavy atoms: 71
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 166.21
- LogP: 5.86
- Rotatable bonds: 8
- Ring count: 11
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.7; units nM; pChEMBL 9.15

## Query Molecule B
- Canonical SMILES: CC[C@]1(NC(=O)N2Cc3ccc(NC(=O)c4cccnn4)cc3C2)C[C@H]2CN(CCc3c([nH]c4ccc(F)cc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
- Properties:
- ChEMBL ID: CHEMBL4210624
- Molecule type: Small molecule
- Molecular weight: 1094.26
- Heavy atoms: 80
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 15
- TPSA: 221.09
- LogP: 5.91
- Rotatable bonds: 10
- Ring count: 12
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 9.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human cathepsin B using Z-Phe-Arg-AMC as substrate after 30 mins by spectromicrofluorimetric method
- Assay organism: Homo sapiens
- Target name: Cathepsin B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(CNc2nc(C#N)nc(N3CCNCC3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL3936923
- Molecule type: Small molecule
- Molecular weight: 309.38
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 89.76
- LogP: 1.07
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 57; units nM; pChEMBL 7.24

## Query Molecule B
- Canonical SMILES: COc1ccc(Nc2nc(C#N)nc(N3CCNCC3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3930949
- Molecule type: Small molecule
- Molecular weight: 311.35
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 98.99
- LogP: 0.91
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate measured for every 5 secs upto 500 secs by spectrophotometry analysis
- Assay organism: Mycobacterium tuberculosis
- Target name: 1-deoxy-D-xylulose 5-phosphate reductoisomerase
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)CCc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL1208368
- Molecule type: Small molecule
- Molecular weight: 218.15
- Heavy atoms: 14
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 97.99
- LogP: 0.82
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41000; units nM; pChEMBL 4.39

## Query Molecule B
- Canonical SMILES: O=c1cccc(CCP(=O)(O)O)n1O
- Properties:
- ChEMBL ID: CHEMBL1823400
- Molecule type: Small molecule
- Molecular weight: 219.13
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 99.76
- LogP: -0.19
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 11beta-HSD1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: 11-beta-hydroxysteroid dehydrogenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1O[C@]2(CCN(C(=O)C3(c4ccccn4)CC3)C2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5172190
- Molecular weight: 334.38
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.5
- LogP: 2.41
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.79

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 142; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: O=C(N1CC2CCc3ccccc3C2C1)C1(c2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5207421
- Molecular weight: 351.88
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 4.56
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 7.72