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: Antiproliferative activity against mouse BaF3 cells expressing wild type FLT3 assessed as inhibition of cell proliferation measured after 72 hrs by celltiter-glo luminescent cell viability assay
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL5089164
- Molecule type: Unknown
- Molecular weight: 432.45
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 97.86
- LogP: 3.77
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1398; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCNCC4)CC3)c(OC)c2)nc1NC1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL5075192
- Molecule type: Unknown
- Molecular weight: 538.7
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 129.9
- LogP: 2.36
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 6.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as DPPH radical scavenging activity at 1 X 10'-4 M after 60 min
- Target name: Radical scavenging activity
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: CC(C(=O)NC1CCCCC1)c1cccc(C(OC(=O)NC2CCCCC2)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL1172093
- Molecule type: Small molecule
- Molecular weight: 462.63
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 6.39
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.5

## 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: CC(C(=O)NOCc1ccccc1)c1cccc(C(OC(=O)NOCc2ccccc2)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL1172091
- Molecule type: Small molecule
- Molecular weight: 510.59
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.89
- LogP: 5.99
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c(/C=C(\C#N)c2nc3ccccc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL1164216
- Molecule type: Small molecule
- Molecular weight: 305.34
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 70.93
- LogP: 3.64
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: N#Cc1cc2ccc(F)cc2n2c1nc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL1165652
- Molecule type: Small molecule
- Molecular weight: 261.26
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 41.09
- LogP: 3.65
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PANC-1
- Target name: PANC-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1314028
- Molecule type: Small molecule
- Molecular weight: 454.52
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 72.45
- LogP: 4.96
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.52

## 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 11550; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C2\CSC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2036337
- Molecule type: Small molecule
- Molecular weight: 472.56
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 72.45
- LogP: 4.52
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A2780cis cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: A2780cis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)ccc1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4585739
- Molecule type: Unknown
- Molecular weight: 434.5
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.5
- LogP: 5.65
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2337; units nM; pChEMBL 5.63

## Query Molecule B
- Canonical SMILES: N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cc(F)cc(F)c1
- Properties:
- ChEMBL ID: CHEMBL4464137
- Molecule type: Unknown
- Molecular weight: 334.33
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.04
- LogP: 4.34
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human beta3 receptor expressed in CHO cells assessed as cAMP accumulation
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Beta-3 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O.Cc1cc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc(NC(N)=O)c1
- Properties:
- ChEMBL ID: CHEMBL1835862
- Molecule type: Small molecule
- Molecular weight: 547.69
- Heavy atoms: 39
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 174.37
- LogP: 4
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.15

## 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 EC50; relation =; value 39.81; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: CC(=O)O.CCNC(=O)Nc1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1835856
- Molecule type: Small molecule
- Molecular weight: 561.72
- Heavy atoms: 40
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 160.38
- LogP: 4.34
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.9
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Neurotensin receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
- Properties:
- ChEMBL ID: CHEMBL2204538
- Preferred name: THPP-1
- Molecule type: Small molecule
- Molecular weight: 464.91
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 94.74
- LogP: 3.06
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.32

## 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; relation =; value 10; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCC(=N\O)/C(C)=C/c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL3697701
- Preferred name: A-079
- Molecule type: Small molecule
- Molecular weight: 207.25
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.59
- LogP: 3.47
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human D3 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1cccc2sc(CCCN3CCN(c4ccccn4)CC3)nc12
- Properties:
- ChEMBL ID: CHEMBL5422150
- Molecular weight: 372.93
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 32.26
- LogP: 4.1
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.67

## 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: Clc1ccc2nc(CCCN3CCN(c4ccccn4)CC3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL5403986
- Molecular weight: 372.93
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 32.26
- LogP: 4.1
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: WSU-HN13
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=CN/N=C/c1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1O
- Properties:
- ChEMBL ID: CHEMBL4162981
- Molecule type: Small molecule
- Molecular weight: 395.44
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 107.86
- LogP: 2.94
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9.85; units nM; pChEMBL 8.01

## Query Molecule B
- Canonical SMILES: NC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1O
- Properties:
- ChEMBL ID: CHEMBL4166838
- Molecule type: Small molecule
- Molecular weight: 368.41
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 109.49
- LogP: 2.96
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 8.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human SiHa cells after 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: SiHa
- Target name: SiHa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CCN1CCC(n2c(=O)cnc3cnc4ccc(-c5ccc(N)nc5)cc4c32)CC1
- Properties:
- ChEMBL ID: CHEMBL4079746
- Molecule type: Small molecule
- Molecular weight: 411.47
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 113.72
- LogP: 2.75
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.41

## 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: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
- Properties:
- ChEMBL ID: CHEMBL413
- Preferred name: SIROLIMUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 914.19
- Heavy atoms: 65
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 195.43
- LogP: 6.18
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human SGK by mobility shift assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase Sgk1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl
- Properties:
- ChEMBL ID: CHEMBL3137336
- Preferred name: UPROSERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 429.25
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.08
- LogP: 3.56
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 211; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CCO)C[C@H]2c2ccc(F)c(F)c2)oc1Cl
- Properties:
- ChEMBL ID: CHEMBL4441825
- Molecule type: Unknown
- Molecular weight: 499.35
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 92.32
- LogP: 3.89
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human TLR7 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level at 100 uM by spectrophotometric method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Toll-like receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1c(C)nc(N)nc1NCCCC
- Properties:
- ChEMBL ID: CHEMBL4093308
- Molecule type: Small molecule
- Molecular weight: 204.28
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.83
- LogP: 1.56
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCNc1nc(N)nc(C)c1C#CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4061870
- Molecule type: Small molecule
- Molecular weight: 294.4
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.83
- LogP: 3.17
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of both B-cell and T-cell specific antigen receptor-induced NF-kB activation in a HEK-293T cell line using a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID435003, AID435022, AID465, AID489019, AID489029]
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2cccc(N)c2n1
- Properties:
- ChEMBL ID: CHEMBL1717263
- Molecule type: Small molecule
- Molecular weight: 158.2
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.91
- LogP: 2.13
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.6

## 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; relation >; value 79000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: Nc1cccc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL99932
- Preferred name: 8-AMINOQUINOLINE
- Molecule type: Small molecule
- Molecular weight: 144.18
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.91
- LogP: 1.82
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
- Target name: Ubiquitin carboxyl-terminal hydrolase 19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC1(C(=O)N2CCC(O)(Cn3cnc(-c4ccccc4F)cc3=O)CC2)CCCCC1
- Properties:
- ChEMBL ID: CHEMBL5091001
- Molecule type: Unknown
- Molecular weight: 441.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.43
- LogP: 3.76
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27500; units nM; pChEMBL 4.56; comment 1078798

## Query Molecule B
- Canonical SMILES: C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnccc2=O)C2(CCCC2)C1
- Properties:
- ChEMBL ID: CHEMBL5072999
- Molecule type: Unknown
- Molecular weight: 415.58
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.43
- LogP: 3.37
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.56