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 SRC (unknown origin) by ADP-Glo assay
- Assay organism: Homo sapiens
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(Nc2ncnc(Nc3ccc(C(=O)N4CCCCC4)cc3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL4791249
- Molecule type: Unknown
- Molecular weight: 443.51
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 112.14
- LogP: 4.11
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 524; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
- Properties:
- ChEMBL ID: CHEMBL1873475
- Preferred name: IBRUTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 440.51
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.16
- LogP: 4.22
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Reversible Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate at IC90 after 60 mins
- Assay organism: Homo sapiens
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.NOCc1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3765807
- Molecule type: Small molecule
- Molecular weight: 194.06
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.25
- LogP: 2.15
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.73

## 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: Cl.NOCc1ccc(I)cc1
- Properties:
- ChEMBL ID: CHEMBL3763688
- Molecule type: Small molecule
- Molecular weight: 285.51
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.25
- LogP: 2.1
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against parainfluenza3 virus in vero cells
- Assay organism: Human respirovirus 3
- Assay cell type: Vero
- Target name: Human respirovirus 3
- Target type: ORGANISM
- Target organism: Human respirovirus 3

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c2c(=O)c3cc(N)c(Cl)cc3n(C)c2c1
- Properties:
- ChEMBL ID: CHEMBL203182
- Molecule type: Small molecule
- Molecular weight: 304.73
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.48
- LogP: 2.64
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- 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: Cn1c2cc(N3CCN(c4ccccn4)CC3)c(N)cc2c(=O)c2c(O)cc(O)cc21
- Properties:
- ChEMBL ID: CHEMBL207883
- Molecule type: Small molecule
- Molecular weight: 417.47
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 107.85
- LogP: 2.41
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LMP7/Beta 5 subunit chymotrypsin-like activity in human RPM18226 cell lysates using Suc-LLVY-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
- Assay organism: Homo sapiens
- Assay cell type: RPMI-8226
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccccc2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
- Properties:
- ChEMBL ID: CHEMBL4636386
- Molecule type: Unknown
- Molecular weight: 633.75
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 166.31
- LogP: 1.98
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5081.9; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
- Properties:
- ChEMBL ID: CHEMBL4632784
- Molecule type: Unknown
- Molecular weight: 590.72
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 137.21
- LogP: 2.4
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Histone-lysine N-methyltransferase SETD7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(NC(=O)c2ncn(CC(=O)NCCn3ccc4c(N)ncnc43)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4765125
- Molecule type: Unknown
- Molecular weight: 461.53
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 145.64
- LogP: 1.97
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.38

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc(NC(=O)c2ncn(CC(=O)NCc3ccc4[nH]ncc4c3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4740900
- Molecule type: Unknown
- Molecular weight: 431.5
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 117.59
- LogP: 3.02
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 harboring reverse transcriptase F227L/V106A double mutant infected in human MT4 cells assessed as inhibition of viral replication after 5 days by MTT assay
- 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: CC(=O)Cn1cc(CNC(=O)c2cnc(Nc3ccc(C#N)cc3)cc2Oc2c(C)cc(C)cc2C)nn1
- Properties:
- ChEMBL ID: CHEMBL4176292
- Molecule type: Small molecule
- Molecular weight: 509.57
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 134.82
- LogP: 4.52
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 590; units nM; pChEMBL 6.23

## Query Molecule B
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
- Properties:
- ChEMBL ID: CHEMBL308954
- Preferred name: ETRAVIRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 435.29
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.64
- LogP: 4.72
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Hepatitis C virus (isolate Con1) genotype 1b in human Huh-7/3-1 cells assessed as inhibition of HCV replication after 72 hrs by luciferase assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL55076
- Preferred name: MYRIOCIN
- Molecule type: Small molecule
- Molecular weight: 401.54
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 141.08
- LogP: 2.31
- Rotatable bonds: 18
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.18

## 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(=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

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of RdRp activity of Dengue virus 2 NS5 preincubated for 15 mins followed by RNA and NTP addition measured after 120 mins
- Assay organism: dengue virus type 2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cccc(S(=O)(=O)NC(=O)c2cc(-c3ccc(C#CCO)s3)c(OC)cc2OC)c1
- Properties:
- ChEMBL ID: CHEMBL3808633
- Molecule type: Small molecule
- Molecular weight: 487.56
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.16
- LogP: 2.9
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: O=C(O)Cc1cc(CC(=O)O)cc(-c2ccc(C#CCO)s2)c1
- Properties:
- ChEMBL ID: CHEMBL3810161
- Molecule type: Small molecule
- Molecular weight: 330.36
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 94.83
- LogP: 2.01
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PKA at 10 uM ATP
- Target name: cAMP-dependent protein kinase (PKA)
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL383541
- Molecule type: Small molecule
- Molecular weight: 370.46
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.82
- LogP: 4.08
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38; units nM; pChEMBL 7.42

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

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 8.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at AR T877A mutant expressed in human LNCaP cells assessed as inhibition of 10 nM DHT-stimulated cell proliferation after 6 days by WST-8 assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]nc(Cc2c(Cl)ccc(Cl)c2Cl)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3622590
- Molecule type: Small molecule
- Molecular weight: 339.61
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 45.75
- LogP: 4.47
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 920; units nM; pChEMBL 6.04

## Query Molecule B
- Canonical SMILES: O=c1[nH]nc(Cc2c(Cl)cccc2Cl)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3622589
- Molecule type: Small molecule
- Molecular weight: 305.16
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 45.75
- LogP: 3.82
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human lysosomal beta-glucocerebrosidase
- Assay organism: Homo sapiens
- Target name: Lysosomal acid glucosylceramidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL307429
- Preferred name: DUVOGLUSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 163.17
- Heavy atoms: 11
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 92.95
- LogP: -2.97
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 79000; units nM; pChEMBL 4.1

## Query Molecule B
- Canonical SMILES: O[C@H]1[C@H](O)CNC[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL110830
- Preferred name: DIDEOXYIMINOXYLITOL
- Molecule type: Small molecule
- Molecular weight: 133.15
- Heavy atoms: 9
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: -2.33
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 6His-tagged MDM2 (1 to 118) interaction to FITC-tagged p53 (17 to 26) (unknown origin) after 30 mins by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Tumour suppressor p53/oncoprotein Mdm2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1ccc(C(=O)O)cc1-c1cc(-c2ccccc2OCC)n(Cc2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL3134204
- Molecule type: Small molecule
- Molecular weight: 456.54
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.58
- LogP: 6.15
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.31

## 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 68750; units nM; pChEMBL 4.16

## Query Molecule B
- Canonical SMILES: CCOc1ccc(C(=O)O)cc1-c1cc(-c2cccc(OC)c2OC)n(CCc2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL3134189
- Molecule type: Small molecule
- Molecular weight: 472.54
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.81
- LogP: 5.57
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cathepsin D
- Target name: Cathepsin D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL507731
- Molecule type: Small molecule
- Molecular weight: 805.03
- Heavy atoms: 59
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 153.2
- LogP: 6.38
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4300; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: COC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C(C)(C)O)n2)C1=O)C(C)(C)C)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL470508
- Molecule type: Small molecule
- Molecular weight: 864.1
- Heavy atoms: 63
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 186.32
- LogP: 6
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cardiotoxicity in human arteries assessed as inhibition of acetylcholine-mediated vasorelaxation at 100 uM pretreated with U46619 prior to Ach challenge measured after 50 mins in presence of L-arginine
- Assay organism: Homo sapiens
- Assay tissue: Artery
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CN1CCC[C@H]1CCN1CCCc2cc(NC(=N)c3cccs3)ccc21
- Properties:
- ChEMBL ID: CHEMBL1956112
- Molecule type: Small molecule
- Molecular weight: 368.55
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 42.36
- LogP: 4.42
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.61

## 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: CN[C@H]1CC[C@@H](N2CCc3ccc(NC(=N)c4cccs4)cc32)CC1
- Properties:
- ChEMBL ID: CHEMBL1956107
- Molecule type: Small molecule
- Molecular weight: 354.52
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 51.15
- LogP: 4.08
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Arbidopsis thaliana C-terminal His-tagged KCS2 expressed in Saccharomyces cerevisiae INVSc1 at 100 uM after 18 to 20 hr by GC/MS analysis
- Assay organism: Arabidopsis thaliana
- Target name: 3-ketoacyl-CoA synthase 17
- Target type: SINGLE PROTEIN
- Target organism: Arabidopsis thaliana

## Reference Molecule A
- Canonical SMILES: COP(=S)(OC)SCC(=O)N(c1ccc(Cl)cc1)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL2252190
- Preferred name: ANILOFOS
- Molecule type: Small molecule
- Molecular weight: 381.89
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 38.77
- LogP: 4.72
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.67

## 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: CCN(CC)C(=O)C(C)Oc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1877460
- Preferred name: NAPROPAMIDE
- Molecule type: Small molecule
- Molecular weight: 271.36
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.54
- LogP: 3.48
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0