jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human NCI-H2126 cells assessed as reduction in cell viability at 5 to 40 uM after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H2126
- Target name: NCI-H2126
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O
- Properties:
- ChEMBL ID: CHEMBL2087609
- Molecule type: Small molecule
- Molecular weight: 602.81
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 111.9
- LogP: 8.91
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.08

## 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: COc1cc2c(=O)c3c(O)c(CC=C(C)C)c(O)c(CC=C(C)C)c3oc2c(O)c1O
- Properties:
- ChEMBL ID: CHEMBL2087610
- Preferred name: XANTHONE V2A
- Molecule type: Small molecule
- Molecular weight: 426.47
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 120.36
- LogP: 4.79
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Klebsiella pneumoniae assessed as diameter of inhibition zone at 25 ug/well after 24 hrs by agar well diffusion method
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2nnc(CSc3cc(C)nc(SCc4nnc(-c5ccc(C)cc5)o4)n3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL4290315
- Molecule type: Small molecule
- Molecular weight: 502.63
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 103.62
- LogP: 6.09
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.14

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nnc(CSc3cc(C)nc(SCc4nnc(-c5ccc(OC)cc5)n4N)n3)n2N)cc1
- Properties:
- ChEMBL ID: CHEMBL4282874
- Molecule type: Small molecule
- Molecular weight: 562.69
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 157.7
- LogP: 3.33
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of BAX mRNA expression in human HT1080 cells at 1 uM preincubated for 24 hrs followed by red LED irradiation for 20 mins measured after 0.5 to 24 hrs by RT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: HT-1080
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: CCCCN1/C(=C/C2=C([O-])C(=C\C3=[N+](CCCC)c4ccc(Br)cc4C3(C)C)/C2=O)C(C)(C)c2cc(Br)ccc21
- Properties:
- ChEMBL ID: CHEMBL3780302
- Molecule type: Small molecule
- Molecular weight: 666.5
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.38
- LogP: 7.99
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.21

## 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: CCCCN1/C(=C/C2=C([O-])C(=C\C3=[N+](CCCC)c4ccc(I)cc4C3(C)C)/C2=O)C(C)(C)c2cc(I)ccc21
- Properties:
- ChEMBL ID: CHEMBL3782034
- Molecule type: Small molecule
- Molecular weight: 760.5
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.38
- LogP: 7.68
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
- Assay organism: Homo sapiens
- Target name: Lethal(3)malignant brain tumor-like protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(NC(=O)Nc2ccccc2Cl)c(=O)n(-c2ccccc2)n1C
- Properties:
- ChEMBL ID: CHEMBL378062
- Molecule type: Small molecule
- Molecular weight: 356.81
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 68.06
- LogP: 3.78
- Rotatable bonds: 3
- 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 = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Potency; relation =; value 8912.5; units nM; pChEMBL 5.05; comment Inconclusive

## Query Molecule B
- Canonical SMILES: CC(C)C(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
- Properties:
- ChEMBL ID: CHEMBL257359
- Molecule type: Small molecule
- Molecular weight: 337.42
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 70.75
- LogP: 3.15
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against RSV A2 infected in human HEp-2 cells assessed as reduction in viral plaque formation cells pretreated with compound for 15 mins followed by viral infection for 2.5 hrs and followed by incubation in CO2 incubator for 3 days by crystal violet staining based microscopic analysis
- Assay organism: Respiratory syncytial virus
- Assay cell type: HEp-2
- Target name: Respiratory syncytial virus
- Target type: ORGANISM
- Target organism: Respiratory syncytial virus

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(O)c3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL74898
- Preferred name: AYANIN
- Molecule type: Small molecule
- Molecular weight: 344.32
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 98.36
- LogP: 2.9
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6100; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: C=C1C[C@@]23CC[C@@H]4[C@](C)(CO)[C@H](O)CC[C@@]4(C)[C@@H]2CC[C@@H]1C3
- Properties:
- ChEMBL ID: CHEMBL5280615
- Molecular weight: 304.47
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 3.92
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 4.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HBV infected in human HepG2.A64 cells containing reverse transcriptase L180M/T184L/M204V mutant assessed as reduction in viral replication incubated for 6 days by PCR analysis
- Assay organism: Hepatitis B virus
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
- Properties:
- ChEMBL ID: CHEMBL3742114
- Molecule type: Small molecule
- Molecular weight: 509.4
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 76.05
- LogP: 3.29
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6.3; units nM; pChEMBL 8.2

## Query Molecule B
- Canonical SMILES: O=S(=O)(c1cc2c(Nc3ccc(F)c(C(F)F)c3)nn(C3CC3)c2cn1)N1CCC(O)CC1
- Properties:
- ChEMBL ID: CHEMBL4647397
- Molecule type: Unknown
- Molecular weight: 481.5
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.35
- LogP: 3.73
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 8.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human SF-295 cells assessed as cell growth inhibition
- Assay organism: Homo sapiens
- Assay cell type: SF-295
- Target name: SF-295
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)cc2)nc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL5598141
- Molecular weight: 591.64
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 102.49
- LogP: 5.85
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.26

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)cc2)nc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL5598003
- Molecular weight: 563.58
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 102.49
- LogP: 5.07
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at ERbeta expressed in HEK293/Gal4 cells incubated for 24 hrs in presence of di-arylpropionitrile by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Estrogen receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(F)(F)c1cc(Cl)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(NC2CN(CCCF)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL5197035
- Molecular weight: 571.07
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 53.18
- LogP: 8.46
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL4475463
- Preferred name: AMCENESTRANT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 554.49
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 7.8
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 8.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human cystinotic Fibroblast at 50 uM for 72 hrs by Alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: Fibroblast
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: NCCS
- Properties:
- ChEMBL ID: CHEMBL602
- Preferred name: CYSTEAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 77.15
- Heavy atoms: 4
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 26.02
- LogP: -0.13
- Rotatable bonds: 1
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-toxic

## Query Molecule B
- Canonical SMILES: Cl.NCCSSCCNC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)nc(O)c3n2)cc1)C(=O)NCCSSCCN
- Properties:
- ChEMBL ID: CHEMBL1761990
- Molecule type: Small molecule
- Molecular weight: 746.41
- Heavy atoms: 47
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 16
- TPSA: 249.18
- LogP: 1.53
- Rotatable bonds: 21
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration for lipid peroxidation in rat
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC1=C(OC)C(=O)C(C(=O)NCCc2ccccc2)=C(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL182089
- Molecule type: Small molecule
- Molecular weight: 329.35
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.7
- LogP: 1.32
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29210; units nM; pChEMBL 4.53

## Query Molecule B
- Canonical SMILES: COC1=C(OC)C(=O)C(C(=O)NCc2ccccc2)=C(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL181638
- Molecule type: Small molecule
- Molecular weight: 315.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.7
- LogP: 1.28
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at TGR5 in mouse GLUTag cells assessed as secretion of GLP-1 after 2 hrs by HEK293 cell-based luciferase reporter gene assay in presence of DPP4 inhibitor PKF275 at 600 nM
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: G-protein coupled bile acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)cc4)C3)nc(C(F)(F)F)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL3234568
- Molecule type: Small molecule
- Molecular weight: 501.56
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 88.39
- LogP: 2.69
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 296; units nM; pChEMBL 6.53

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(-c3ccc([C@H]4CC[C@H](C(=O)O)CC4)cc3)nc(C(F)(F)F)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3234871
- Molecule type: Small molecule
- Molecular weight: 577.61
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 119.21
- LogP: 5.33
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC2 after 17 hrs
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1
- Properties:
- ChEMBL ID: CHEMBL511749
- Molecule type: Small molecule
- Molecular weight: 446.5
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 142.79
- LogP: 3.87
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 252; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)Nc1cccc(-c2cc(C(=O)NCCCCC(=O)NO)no2)c1
- Properties:
- ChEMBL ID: CHEMBL469275
- Molecule type: Small molecule
- Molecular weight: 418.45
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 142.79
- LogP: 3.09
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human JAK3 using GEEEEYFELVKKKK as substrate in presence of [gamma-33P]-ATP
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(CCCCCC(=O)NO)n1cc(-c2ncnc3[nH]ccc23)cn1
- Properties:
- ChEMBL ID: CHEMBL4095596
- Molecule type: Small molecule
- Molecular weight: 342.4
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 108.72
- LogP: 2.84
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.33

## 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 436; units nM; pChEMBL 6.36

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCn1cc(-c2ncnc3[nH]ccc23)cn1)NO
- Properties:
- ChEMBL ID: CHEMBL4060201
- Molecule type: Small molecule
- Molecular weight: 328.38
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 108.72
- LogP: 2.28
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Potentiation of CL-316243-stimulated mouse Brown adipocyte activation assessed as increase in CPT2 mRNA expression at 4 uM pretreated with compound for 9 hr followed by CL-316243 induction and measured after 8 hrs by qRT-PCR analysis
- Assay organism: Mus musculus
- Assay cell type: Adipocyte
- Target name: Adipocyte
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: C=C[C@](C)(O)CC[C@@]1(C)[C@@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5422338
- Molecular weight: 304.47
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 4.68
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.77

## 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: COc1c(C)c(O)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c1OC
- Properties:
- ChEMBL ID: CHEMBL5409146
- Molecular weight: 358.35
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 98.36
- LogP: 3.21
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 10 uM ADP induced platelet aggregation in human platelet rich citreated plasma (PRP)
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C[C@H]2NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)C3(CCCCC3)SSC[C@@H](C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2371523
- Molecule type: Unknown
- Molecular weight: 1204.4
- Heavy atoms: 83
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 17
- TPSA: 514.62
- LogP: -5.2
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: COc1ccc(C[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CNC(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@H](N)C3(CCCCC3)SSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2371480
- Molecule type: Unknown
- Molecular weight: 1484.74
- Heavy atoms: 103
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 23
- TPSA: 678.68
- LogP: -6.5
- Rotatable bonds: 22
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.07