jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of almonds beta-glucosidase by spectrometry
- Assay organism: Prunus dulcis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O.Cl
- Properties:
- ChEMBL ID: CHEMBL1922579
- Molecule type: Small molecule
- Molecular weight: 323.86
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 92.95
- LogP: 0.74
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8100; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: CCCCCCCCN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O.Cl
- Properties:
- ChEMBL ID: CHEMBL1922580
- Molecule type: Small molecule
- Molecular weight: 323.86
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 92.95
- LogP: 0.74
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Relaxant activity in rabbit corpus cavernosum assessed as reduction in phenyepinephrine-induced contraction
- Assay organism: Oryctolagus cuniculus
- Assay tissue: Corpus cavernosum
- Target name: Corpus cavernosum
- Target type: TISSUE
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(CNc2nc(N3CCOC(CO)C3)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL3338454
- Molecule type: Small molecule
- Molecular weight: 559.02
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 124.5
- LogP: 3.21
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: COc1ccc(CNc2nc(OCc3ncccn3)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL3338449
- Molecule type: Small molecule
- Molecular weight: 551.99
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 126.81
- LogP: 4.38
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 8.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability of the compound in pH 5.5 buffer
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: C[C@H](N)C(=S)N[C@@H](CC(=O)OCCOCn1cnc2nc(N)[nH]c(=O)c21)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4159077
- Molecule type: Small molecule
- Molecular weight: 427.44
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 200.47
- LogP: -1.67
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Unstable

## Query Molecule B
- Canonical SMILES: CC(=O)Oc1ccccc1C(=O)OCCOCCOCCOC(=O)[C@H](NC(=S)[C@H](C)N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4164372
- Molecule type: Small molecule
- Molecular weight: 500.53
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 172.71
- LogP: 0.06
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Observed inhibition activity against protein phosphatase 2A (PP2A)
- Target name: Serine-threonine protein phosphatase 2A regulatory subunit
- Target type: SINGLE PROTEIN
- Target organism: Gallus gallus

## Reference Molecule A
- Canonical SMILES: C=C1[C@@H](O)[C@@H]2O[C@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)O3)CC[C@H]2O[C@@H]1[C@@H](O)C[C@H](C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL280487
- Preferred name: OKADAIC ACID
- Molecule type: Small molecule
- Molecular weight: 805.01
- Heavy atoms: 57
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 182.83
- LogP: 5.21
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.45; units nM; pChEMBL 9.35

## Query Molecule B
- Canonical SMILES: C/C=C1\C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL4524071
- Molecule type: Unknown
- Molecular weight: 824.98
- Heavy atoms: 59
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 9
- TPSA: 282.44
- LogP: 1.18
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 9.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by Z-LYTE assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase PAK 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(C[C@H]3CNCCO3)c2n1
- Properties:
- ChEMBL ID: CHEMBL3770943
- Molecule type: Small molecule
- Molecular weight: 477.96
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.85
- LogP: 2.91
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 19; units nM; pChEMBL 7.72

## Query Molecule B
- Canonical SMILES: CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3COC4(CNC4)OC3)c2n1
- Properties:
- ChEMBL ID: CHEMBL3770363
- Molecule type: Small molecule
- Molecular weight: 519.01
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 103.19
- LogP: 3.49
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CCc3ncccc3C1=CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=C/c3ccccn3)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4282169
- Molecule type: Small molecule
- Molecular weight: 396.58
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 25.78
- LogP: 6.74
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11470; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: C[C@]12CCc3ncccc3C1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)Cc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL4277408
- Molecule type: Small molecule
- Molecular weight: 414.59
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.01
- LogP: 5.63
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HBV M204I mutant transfected in B1 cell line
- Assay organism: Hepatitis B virus
- Assay cell type: B1
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1
- Properties:
- ChEMBL ID: CHEMBL1380
- Preferred name: ABACAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 286.34
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 101.88
- LogP: 1.09
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3400; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: O=c1[nH]c(=O)n(COCCO)cc1Br
- Properties:
- ChEMBL ID: CHEMBL278418
- Molecule type: Small molecule
- Molecular weight: 265.06
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.32
- LogP: -0.73
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Substrate activity at SHP2 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 60 mins by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4473144
- Molecule type: Unknown
- Molecular weight: 1213.2
- Heavy atoms: 84
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 18
- TPSA: 517.02
- LogP: -3.6
- Rotatable bonds: 34
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.02

## 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: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4581263
- Molecule type: Unknown
- Molecular weight: 1221.22
- Heavy atoms: 85
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 17
- TPSA: 479.21
- LogP: -2.23
- Rotatable bonds: 30
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 3B infected in human MT4 cells assessed as protection from virus-induced cytopathogenicity by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1nc(-c2nc(COc3c4cc(CC(=O)[O-])cc3Cc3cc(CC(=O)[O-])cc(c3O)Cc3cc(CC(=O)[O-])cc(c3OCc3nc(-c5nc(C)c(C(=O)[O-])s5)sc3C(=O)[O-])Cc3cc(CC(=O)[O-])cc(c3O)C4)c(C(=O)[O-])s2)sc1C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL590624
- Molecule type: Small molecule
- Molecular weight: 1397.1
- Heavy atoms: 92
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 28
- TPSA: 431.52
- LogP: -26.64
- Rotatable bonds: 20
- Ring count: 9
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14000; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: Cc1csc(-c2nc(COc3c4cc(CC(=O)[O-])cc3Cc3cc(CC(=O)[O-])cc(c3O)Cc3cc(CC(=O)[O-])cc(c3OCc3csc(-c5nc(C)cs5)n3)Cc3cc(CC(=O)[O-])cc(c3O)C4)cs2)n1.[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL590677
- Molecule type: Small molecule
- Molecular weight: 1133.14
- Heavy atoms: 76
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 20
- TPSA: 271
- LogP: -8.11
- Rotatable bonds: 16
- Ring count: 9
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of bovine kidney N-acetyl-beta-D-glucosaminidase at 1 mg/ml after 10 to 20 mins
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)C(Cc1ccc(O)cc1)N1C[C@@H](CO)O[C@H](OC)[C@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL1822750
- Molecule type: Small molecule
- Molecular weight: 355.39
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 108.69
- LogP: -0.5
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.59

## 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: COC(=O)C(Cc1ccccc1)N1C[C@@H](CO)O[C@H](OC)[C@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL1822749
- Molecule type: Small molecule
- Molecular weight: 339.39
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.46
- LogP: -0.2
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: DNA repair protein RAD52 homolog
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N(CCN(C)C)c1nc2cc3c(cc2s1)OCCO3.Cl
- Properties:
- ChEMBL ID: CHEMBL1721555
- Molecule type: Small molecule
- Molecular weight: 357.86
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 54.9
- LogP: 2.4
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 11420; units nM; pChEMBL 4.94; comment active

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ccc(NC(=O)c3cc(S(N)(=O)=O)ccc3N3CCOCC3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1521371
- Molecule type: Small molecule
- Molecular weight: 459.57
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 108.21
- LogP: 1.17
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC10 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Polyamine deacetylase HDAC10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL356769
- Preferred name: TUBACIN
- Molecule type: Small molecule
- Molecular weight: 721.88
- Heavy atoms: 52
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 143.15
- LogP: 8.62
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3710; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2179618
- Preferred name: NEXTURASTAT A
- Molecule type: Small molecule
- Molecular weight: 341.41
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 81.67
- LogP: 3.64
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human HepG2 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(Nc2nccc(-c3ccc(Br)cc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3134617
- Molecule type: Small molecule
- Molecular weight: 371.19
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.95
- LogP: 4.56
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42980; units nM; pChEMBL 4.37

## Query Molecule B
- Canonical SMILES: Cc1cccc(Nc2nccc(-c3ccc(Cl)cc3Cl)n2)c1
- Properties:
- ChEMBL ID: CHEMBL3134601
- Molecule type: Small molecule
- Molecular weight: 330.22
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.81
- LogP: 5.5
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 4.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 11beta-HSD1 in human adipocytes assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by SPA
- Assay organism: Homo sapiens
- Target name: 11-beta-hydroxysteroid dehydrogenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(c1)C(CC(=O)O)CC21CCN(C(=O)NC2C3CC4CC(C3)CC2C4)CC1
- Properties:
- ChEMBL ID: CHEMBL597481
- Molecule type: Small molecule
- Molecular weight: 436.6
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 69.64
- LogP: 4.82
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 49.1; units nM; pChEMBL 7.31

## Query Molecule B
- Canonical SMILES: O=C(O)CC1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2c(Cl)cccc21
- Properties:
- ChEMBL ID: CHEMBL602248
- Molecule type: Small molecule
- Molecular weight: 457.01
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 69.64
- LogP: 5.17
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCI-H1975 cells assessed as reduction in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1975
- Target name: NCI-H1975
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1ccc(F)cc1)N1CCc2ncnc(Nc3cccc(C(F)(F)F)c3)c2C1
- Properties:
- ChEMBL ID: CHEMBL4228164
- Molecule type: Small molecule
- Molecular weight: 458.42
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 82.51
- LogP: 4.48
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55550; units nM; pChEMBL 4.25

## Query Molecule B
- Canonical SMILES: O=C(N/N=C/c1ccc(F)cc1)N1CCc2ncnc(Nc3cccc(Br)c3)c2C1
- Properties:
- ChEMBL ID: CHEMBL4225825
- Molecule type: Small molecule
- Molecular weight: 469.32
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 82.51
- LogP: 4.22
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.42