jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to N-terminal GST-tagged CNK PHD (unknown origin) by SPR assay
- Assay organism: Homo sapiens
- Target name: Connector enhancer of kinase suppressor of ras 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)/C=C/c1c(NS(=O)(=O)c2cccs2)cc2c(c1OC)OCCO2
- Properties:
- ChEMBL ID: CHEMBL4282649
- Molecule type: Small molecule
- Molecular weight: 425.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 100.16
- LogP: 2.91
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 36000; units nM; pChEMBL 4.44

## Query Molecule B
- Canonical SMILES: CCNC(=O)/C=C/c1c(NS(=O)(=O)c2cccs2)cc2c(c1OC)OCO2
- Properties:
- ChEMBL ID: CHEMBL4280622
- Molecule type: Small molecule
- Molecular weight: 410.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.96
- LogP: 2.44
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antipsychotic activity in 0.2 mA footshock-induced conditioned stimulus rat assessed as decrease in avoidance response at 20 mg/kg, ip after 30 mins
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: c1ccc(C2=Nc3ccccc3N=C(N3CCCC3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL3247294
- Molecule type: Small molecule
- Molecular weight: 289.38
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 27.96
- LogP: 4.34
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.77

## 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: Clc1ccc(C2CCN(C3=Nc4ccccc4N=C(c4ccccc4)C3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3247285
- Molecule type: Small molecule
- Molecular weight: 413.95
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 27.96
- LogP: 6.77
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human RPS17 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Small ribosomal subunit protein eS17
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 21799.14; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Non-competitive inhibition of human alpha-glucosidase expressed in Saccharomyces cerevisiae using p-nitrophenyl-alpha-D-glucopyranoside as substrate after 15 mins by Lineweaver-Burk plot analysis
- Assay organism: Homo sapiens
- Target name: Alpha glucosidase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2ccc(O)cc2)c(OC)c(OCCC(C)C)c1-c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL4210494
- Molecule type: Small molecule
- Molecular weight: 408.49
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.15
- LogP: 5.87
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3450; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL1795466
- Preferred name: TERPHENYLLIN
- Molecule type: Small molecule
- Molecular weight: 338.36
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 79.15
- LogP: 4.15
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant HIPK3 using myelin substrate by radiometric scintillation assay
- Assay organism: Homo sapiens
- Target name: Homeodomain-interacting protein kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(c2ccc(-c3coc4ccc(-c5cn[nH]c5)nc34)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4740998
- Molecule type: Unknown
- Molecular weight: 315.38
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.71
- LogP: 4.94
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 441; units nM; pChEMBL 6.36

## Query Molecule B
- Canonical SMILES: Cn1cc(-c2cccc(-c3coc4ccc(-c5cnn(C)c5)nc34)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL4797457
- Molecule type: Unknown
- Molecular weight: 355.4
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 61.67
- LogP: 4.3
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 6.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antidepressant activity in CFW mouse assessed as reversal of reserpine-induced hypothermia by measuring temperature index at 0.13 mmol/kg, sc measured every 30 mins up to 1.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)CC12CC3CC(CC(C3)C1Br)C2.Cl
- Properties:
- ChEMBL ID: CHEMBL3275772
- Molecule type: Small molecule
- Molecular weight: 308.69
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 3.56
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.71

## 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: Br.CN1CCN(CC23CC4CC(CC(C4)C2Br)C3)CC1
- Properties:
- ChEMBL ID: CHEMBL3272390
- Molecule type: Small molecule
- Molecular weight: 408.22
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 3.4
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Chlamydia trachomatis
- Target type: ORGANISM
- Target organism: Chlamydia trachomatis

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C)c(N2CCN(C(=O)C(C)S(=O)(=O)c3ccc(C(F)(F)F)cn3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL4586534
- Molecule type: Unknown
- Molecular weight: 455.5
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 70.58
- LogP: 3.23
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.71

## 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: Cc1ccc(OCCNC(=O)C(C)(C)S(=O)(=O)c2ccc(Br)cn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5427434
- Molecular weight: 441.35
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.36
- LogP: 2.9
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NLRP3 in human THP1 cells assessed as inhibition of IL-1beta production
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: NACHT, LRR and PYD domains-containing protein 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)Cc1csc(/C=C/S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
- Properties:
- ChEMBL ID: CHEMBL4791679
- Molecule type: Unknown
- Molecular weight: 495.65
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 122.3
- LogP: 3.18
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 79; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)/C=C/c1nccs1
- Properties:
- ChEMBL ID: CHEMBL4752523
- Molecule type: Unknown
- Molecular weight: 389.5
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.16
- LogP: 3.24
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to beta amyloid plaques in brain sections of TgC57 transgenic mouse transfected with APP and PS1 double mutant after 30 mins by autoradiography
- Assay organism: Mus musculus
- Assay tissue: Brain
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc(-c3ccc(-c4ccc([125I])s4)s3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL1093135
- Molecule type: Small molecule
- Molecular weight: 453.37
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 22.12
- LogP: 6.37
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.34

## 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: [125I]c1ccc2nc(-c3ccc(-c4cccs4)s3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL1093136
- Molecule type: Small molecule
- Molecular weight: 423.34
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 12.89
- LogP: 6.36
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and frozen @ −80° C. On the day of the experiment, cell membrane preparations were made according to standard published methods. The total assay volume was 100 μl:10 μl compound (10×)+(b) 40 μl tracer (2.5×)+50 μl membrane (2×). The tracer used for the assay was tritiated A-804598. The compound can be prepared as described in the literature. (Donnelly-Roberts, D. Neuropharmacology 2009, 56 (1), 223-229.) Compounds, tracer and membranes were incubated for 1 hour @ 4° C. The assay was terminated by filtration (GF/B filters pre-soaked with 0.3% PEI) and washed with washing buffer (Tris-HCl 50 mM). The IC50 generated in the binding assay was corrected for tracer concentration and affinity of the tracer to derive at the affinity (Ki) of the test compounds
- Assay organism: Rattus norvegicus
- Target name: P2X purinoceptor 7
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H]1Cn2c(nnc2-c2ncc(F)cn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL3663297
- Molecule type: Small molecule
- Molecular weight: 454.82
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.8
- LogP: 3.98
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.8; units nM; pChEMBL 8.74; comment 485586

## Query Molecule B
- Canonical SMILES: C[C@H]1Cn2c(nnc2-c2ccc(F)cc2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL3663243
- Molecule type: Small molecule
- Molecular weight: 438.81
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.02
- LogP: 4.8
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Target name: Cytochrome P450 2B6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC#CC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL3344474
- Molecule type: Small molecule
- Molecular weight: 317.69
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.46
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolite_detected label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_detected

## Query Molecule B
- Canonical SMILES: CCCCCCCCc1ccc(CC[14C](N)(CO)CO)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL3526818
- Molecule type: Small molecule
- Molecular weight: 345.93
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 3.63
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using relaxed pBR322 DNA as substrate after 30 mins in presence of potassium glutamate by fluorescence assay
- Assay organism: Staphylococcus aureus
- Target name: DNA gyrase
- Target type: PROTEIN COMPLEX
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2CC[C@H](C)[C@H](/C(O)=C3\C(=O)[C@H](C(C)C)N([C@@H]4O[C@@H](C)[C@@H](OC(N)=O)[C@@H](OC(C)=O)[C@H]4OC)C3=O)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5267495
- Molecular weight: 941.9
- Heavy atoms: 64
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 14
- TPSA: 258.5
- LogP: 4.39
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- 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; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]cc(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2CC[C@H](C)[C@H](/C(O)=C3\C(=O)[C@H](C(C)C)N([C@@H]4O[C@@H](C)[C@@H](OC(N)=O)[C@@H](OC(C)=O)[C@H]4OC)C3=O)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5268060
- Molecular weight: 927.87
- Heavy atoms: 63
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 14
- TPSA: 258.5
- LogP: 4.08
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Enzyme Inhibition Assay: This assay determines the ability of a test compound to inhibit LSD-1 demethylase activity. E. coli expressed full-length human LSD-1 (Accession number 060341) was purchased from Active Motif (Cat #31334).S The enzymatic assay of LSD-1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties of compounds to LSD-1 were determined in 384-well plate format under the following reaction conditions: 0.1-0.5 nM LSD-1, 50 nM H3K4me1-biotin labeled peptide (Anaspec cat #64355), 2 μM FAD in assay buffer of 50 mM HEPES, pH7.3, 10 mM NaCl, 0.01% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-unmodified histone H3 lysine 4 (H3K4) antibody (PerkinElmer) in the presence of LSD-1 inhibitor such as 1.8 mM of Tranylcypromine hydrochloride (2-PCPA) in LANCE detection buffer (PerkinElmer) to final concentration of 12.5 nM and 0.25 nM respectively.
- Assay organism: Homo sapiens
- Target name: Lysine-specific histone demethylase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2cccc(C(=O)O)c2)c1=O
- Properties:
- ChEMBL ID: CHEMBL5956360
- Molecular weight: 447.47
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 125.24
- LogP: 2.75
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5500; units nM; pChEMBL 5.26; comment 984857

## Query Molecule B
- Canonical SMILES: Cn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(C#N)c1=O
- Properties:
- ChEMBL ID: CHEMBL5973232
- Molecular weight: 352.37
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 111.73
- LogP: 1.26
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Nek2 in using [gamma-32P] ATP
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase Nek2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CC(=O)Nc1ccc2c(c1)/C(=C/c1[nH]cnc1C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL1802869
- Molecule type: Small molecule
- Molecular weight: 292.3
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.88
- LogP: 1.78
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 390; units nM; pChEMBL 6.41

## Query Molecule B
- Canonical SMILES: C#CC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL1802387
- Molecule type: Small molecule
- Molecular weight: 277.28
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 73.99
- LogP: 2.08
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.04