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 HDAC8 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCCCCCCC(=O)NO)nn1
- Properties:
- ChEMBL ID: CHEMBL2401847
- Molecule type: Small molecule
- Molecular weight: 496.65
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 120.5
- LogP: 4.57
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 450; units nM; pChEMBL 6.35

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCCCCCC(=O)NO)nn1
- Properties:
- ChEMBL ID: CHEMBL2401846
- Molecule type: Small molecule
- Molecular weight: 482.63
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 120.5
- LogP: 4.18
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity evaluated against L1210 cells.
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCN1CC[C@@](O)(c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)C1.Cl
- Properties:
- ChEMBL ID: CHEMBL542723
- Molecule type: Small molecule
- Molecular weight: 414.76
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.83
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15670; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: CCN1CC[C@@](O)(c2ccc(C)cc2)[C@H](C(=O)c2ccc(C)cc2)C1.Cl
- Properties:
- ChEMBL ID: CHEMBL553092
- Molecule type: Small molecule
- Molecular weight: 373.92
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.14
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition constant against monkey GnRH receptor
- Target name: Gonadotropin-releasing hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(-n2c(=O)n(Cc3ccccc3OC(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
- Properties:
- ChEMBL ID: CHEMBL425523
- Molecule type: Small molecule
- Molecular weight: 546.48
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 110.48
- LogP: 2.96
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: COc1cccc(-n2c(=O)n(Cc3c(F)cccc3Br)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
- Properties:
- ChEMBL ID: CHEMBL368511
- Molecule type: Small molecule
- Molecular weight: 559.37
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 101.25
- LogP: 2.96
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Average Binding Constant for STK16; NA=Not Active at 10 uM
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase 16
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL535
- Preferred name: SUNITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 398.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of LPS-induced nitrite accumulation after 24 hrs by Griess reagent method
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL214321
- Preferred name: CHRYSOERIOL
- Molecule type: Small molecule
- Molecular weight: 300.27
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.13
- LogP: 2.59
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.67

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14200; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL28
- Preferred name: APIGENIN
- Molecule type: Small molecule
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 2.58
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HepG2-Dual cells upto 50 uM
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1nc2ncnn2c(N(C)C)c1Cc1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL5591345
- Molecular weight: 283.33
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.55
- LogP: 1.8
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.79

## 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: Cc1nc2ncnn2c(N(C)C)c1Cc1cccc(N)c1
- Properties:
- ChEMBL ID: CHEMBL5557917
- Molecular weight: 282.35
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.34
- LogP: 1.67
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of ATF6 in simulated-ischemia-reperfusion NRVM isolated from Sprague-Dawley rat assessed as increase in cell viability by measuring media LDH content at 10 uM followed by ischemia simulation for 8 hrs and subsequent reperfusion and compound treatment for 24 hrs under normoxia condition by calcein-AM green dye based fluorescence microscopy
- Assay organism: Rattus norvegicus
- Target name: Cyclic AMP-dependent transcription factor ATF-6 alpha
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(OCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(NC(=O)CCc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4449714
- Molecule type: Unknown
- Molecular weight: 471.41
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.79
- LogP: 5.44
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.44

## 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: Cc1ccc(O)c(NC(=O)CCc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4581284
- Molecule type: Unknown
- Molecular weight: 255.32
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 3.27
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminally His6-tagged human beta-catenin (residues 138-686)/C-terminally biotinylated human Tcf4 (residues 7-51) interaction after 45 mins by AlphaScreen competitive inhibition assay
- Assay organism: Homo sapiens
- Target name: Catenin beta-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CCCn1c2ccccc2c2nc3nonc3nc21
- Properties:
- ChEMBL ID: CHEMBL3589025
- Molecule type: Small molecule
- Molecular weight: 325.33
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 95.93
- LogP: 2.46
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 52000; units nM; pChEMBL 4.28

## Query Molecule B
- Canonical SMILES: O=C(O)CCCn1c2ccccc2c2nc3nonc3nc21
- Properties:
- ChEMBL ID: CHEMBL3589156
- Molecule type: Small molecule
- Molecular weight: 297.27
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 106.93
- LogP: 1.99
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Mnk2a using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
- Assay organism: Homo sapiens
- Target name: MAP kinase-interacting serine/threonine-protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
- Properties:
- ChEMBL ID: CHEMBL3632744
- Molecule type: Small molecule
- Molecular weight: 374.44
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 76.14
- LogP: 4.03
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: Cc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
- Properties:
- ChEMBL ID: CHEMBL3632743
- Molecule type: Small molecule
- Molecular weight: 360.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.13
- LogP: 3.77
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Fusarium oxysporum by microplate reader analysis
- Assay organism: Fusarium oxysporum
- Target name: Fusarium oxysporum
- Target type: ORGANISM
- Target organism: Fusarium oxysporum

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H](Cc1c[nH]c2cc(Br)ccc12)[N+](C)(C)C
- Properties:
- ChEMBL ID: CHEMBL2204074
- Molecule type: Small molecule
- Molecular weight: 340.24
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.09
- LogP: 2.72
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.4
- QED: 0.69

## 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: C[N+](C)(C)[C@H](CCOc1c(Cl)cc(Br)cc1Br)C(=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL2204069
- Preferred name: PURPUROINE E
- Molecule type: Small molecule
- Molecular weight: 429.54
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 49.36
- LogP: 2.46
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: HTRF KinEASE Assay : ASK1 was purchased from Thermofisher (Catalogue # PV4011), ATP was purchased from Sigma (Catalogue # A7699), HTRF® KinEASE Assay System was obtained from Cisbio (Bedford, Mass.). ½ Area plate was purchased from Perkin Elmer (Catalogue # #6005560). HTRF® KinEASE-STK is a generic method for measuring serine/threonine kinase activities using a time-resolved fluorescence resonance energy transfer (TR-FRET) immunoassay. The IC50 value for each compound was determined in the presence of compound (various concentration from 0 to 10 μM) and a fixed amount of ATP and peptide substrates. The test compound, 1 uM STK3 peptide substrate, and 5 nM of ASK1 kinase are incubated with kinase reaction buffer containing 50 mM HEPES pH 7.5, 0.01% BRIJ-35, 10 mM MgCl2, and 1 mM EGTA for 30 minutes. 100 uM ATP is added to start kinase reaction and incubated for 3 hours. The STK3-antibody labeled with Eu3+-Cryptate and 125 nM streptavidin-XL665 are mixed in a single addition with stop reagents provided by the Cisbio kit used to stop the kinase reaction. Fluorescence is detected using an Envision Multilabeled 2014 reader from PerkinElmer. The Fluorescence is measured at 615 nm (Cryptate) and 665 nm (XL665) and a ratio of 665 nm/615 nm is calculated for each well. The resulting TR-FRET is proportional to the phosphorylation level. Staurosporine was used as the positive control. IC50 was determined by XLfit 5.3.
- Target name: Mitogen-activated protein kinase kinase kinase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Nc1nc2cc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)ccc2nc1OC(C)C
- Properties:
- ChEMBL ID: CHEMBL5820360
- Molecular weight: 474.57
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 119.74
- LogP: 4.72
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55; units nM; pChEMBL 7.26; comment 746622

## Query Molecule B
- Canonical SMILES: CC(C)CN(C)c1nc2cc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)c(F)cc2nc1OC(C)C
- Properties:
- ChEMBL ID: CHEMBL5881417
- Molecular weight: 520.61
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 110.95
- LogP: 5.14
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi MHOM/Pe/2011/Arequipa;DTU 5 epimastigote assessed as effect on acetate excretion at IC50 after 72 hrs by H NMR method relative to control
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL4469091
- Molecule type: Unknown
- Molecular weight: 344.84
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 43.78
- LogP: 3.44
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.84

## 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: O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL110
- Preferred name: BENZNIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 260.25
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.06
- LogP: 1.11
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant full-length N-terminal His-tagged human IDO1 (1 to 403 residues) expressed in Escherichia coli BL21(DE3) cells
- Assay organism: Homo sapiens
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCNC(=S)NCc1cnc2scc(C#CC3CC3)n12
- Properties:
- ChEMBL ID: CHEMBL4457978
- Molecule type: Unknown
- Molecular weight: 332.5
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.36
- LogP: 2.92
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 501.6; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(NC(=O)NCc2cnc3scc(C#CC4CC4)n23)cc1
- Properties:
- ChEMBL ID: CHEMBL4591006
- Molecule type: Unknown
- Molecular weight: 361.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 82.22
- LogP: 3.35
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on HDAC2 mRNA expression in human THP1 cells at 1 mM after 24 hrs by RT-PCR method
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: THP-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCCCCCCCCO
- Properties:
- ChEMBL ID: CHEMBL4519263
- Molecule type: Unknown
- Molecular weight: 188.27
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 2.18
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.55

## 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: O=C(O)CCCCCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1232164
- Preferred name: SEBACIC ACID
- Molecule type: Small molecule
- Molecular weight: 202.25
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 74.6
- LogP: 2.28
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0