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: Antitubercular activity against Mycobacterium tuberculosis M299 assessed as reduction in microbial growth after 5 days by MTT assay
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(=S)NCCc2ccccc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5176925
- Molecular weight: 346.45
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 51.75
- LogP: 3.24
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24800; units nM; pChEMBL 4.61

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(NC(=S)NCc2ccccc2)cc1O
- Properties:
- ChEMBL ID: CHEMBL5202128
- Molecular weight: 302.36
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 81.59
- LogP: 2.58
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 4.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans assessed as inhibition of mycelial growth
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CCC/C=C/CCC(=O)C[C@@H](O)C/C=C\C=C\[C@@H](O)C/C=C/C=C\C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL503476
- Preferred name: MACROLACTIN F
- Molecule type: Small molecule
- Molecular weight: 402.53
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 4.12
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.47

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: C[C@H]1CCC/C=C\C=C\[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](OC(=O)CCC(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C/C=C\C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL1780188
- Preferred name: MACROLACTIN W
- Molecule type: Small molecule
- Molecular weight: 664.75
- Heavy atoms: 47
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 209.51
- LogP: 1.37
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of FITC labeled BH3 peptide from His-tagged human BCL2 after 1 hr by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Apoptosis regulator Bcl-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(C2C3=C(N=c4s/c(=C\c5ccc(-c6cccc(C(=O)O)c6)o5)c(=O)n42)c2ccccc2CC3)c1
- Properties:
- ChEMBL ID: CHEMBL1095310
- Molecule type: Small molecule
- Molecular weight: 560.63
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.03
- LogP: 5.29
- Rotatable bonds: 5
- Ring count: 7
- 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 = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19400; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: O=C(O)c1cccc(-c2ccc(/C=c3\sc4n(c3=O)C(c3cccc(F)c3)C3=C(N=4)c4ccccc4CC3)o2)c1
- Properties:
- ChEMBL ID: CHEMBL1096755
- Molecule type: Small molecule
- Molecular weight: 548.6
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.8
- LogP: 5.42
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity against OA-induced tau hyperphosphorylation in human SH-SY5Y cells at 50 uM incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCc1ccccc1)c1nc2ccc(O)cc2s1
- Properties:
- ChEMBL ID: CHEMBL5565042
- Molecular weight: 298.37
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.22
- LogP: 2.97
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.78

## 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(NC1CCCCC1)c1nc2ccc(O)cc2s1
- Properties:
- ChEMBL ID: CHEMBL5566757
- Molecular weight: 276.36
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.22
- LogP: 3.06
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Trypanocidal activity against Trypanosoma evansi assessed as reduction in intracellular ATP production incubated for 72 hrs by CellTiter-Glo luminescent cell viability assay
- Assay organism: Trypanosoma evansi
- Target name: Trypanosoma evansi
- Target type: ORGANISM
- Target organism: Trypanosoma evansi

## Reference Molecule A
- Canonical SMILES: COc1ccccc1-c1cnc(-c2cccc(OC)c2OC)s1
- Properties:
- ChEMBL ID: CHEMBL4860885
- Molecule type: Unknown
- Molecular weight: 327.41
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 40.58
- LogP: 4.5
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30900; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: COc1cccc(-c2ncc(-c3ccc4ccccc4c3)o2)c1OC
- Properties:
- ChEMBL ID: CHEMBL4853925
- Molecule type: Unknown
- Molecular weight: 331.37
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.49
- LogP: 5.18
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in mouse microsomes
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(=O)OCCc1sc(S(=O)(=O)NC(=O)Nc2cc(C(F)(F)F)cc(C)n2)cc1C
- Properties:
- ChEMBL ID: CHEMBL1778559
- Molecule type: Small molecule
- Molecular weight: 465.48
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 114.46
- LogP: 3.39
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Unstable

## Query Molecule B
- Canonical SMILES: CC(=O)OCCc1sc(S(=O)(=O)NC(=O)Nc2cc(C(F)(F)F)c(F)c(N)n2)cc1C
- Properties:
- ChEMBL ID: CHEMBL1778556
- Molecule type: Small molecule
- Molecular weight: 484.45
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 140.48
- LogP: 2.81
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human MAO-B assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)C/C(=C\c1ccc(Br)o1)C2=O
- Properties:
- ChEMBL ID: CHEMBL5281646
- Molecular weight: 319.15
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.44
- LogP: 3.87
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.79

## 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 IC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: O=C1/C(=C(\O)c2cccc(Br)c2)Sc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5284279
- Molecular weight: 333.21
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.3
- LogP: 4.66
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PDE2 Inhibition In Vitro Assay: Assay: PDE2A is assayed with FL-cAMP as substrate. An enzyme titration is first performed to determine the working concentration of PDE. The concentration of the enzyme giving activity of 100 ΔmP in the absence of inhibitor is deemed an appropriate working concentration for PDE.PDE enzyme is diluted in a standard reaction buffer (10 mM Tris-HCl pH 7.2, 10 mM MgCl2, 0.1% BSA, 0.05% NaN3) according to the titration curve. For PDE2 assay the reaction buffer is supplemented with 1 μM cGMP to fully activate the enzyme. 99 μl of diluted enzyme solution is added into each well in a flat bottom 96-well polystyrene plate and then 1 μl of test compound dissolved in 100% DMSO is added. The compounds are mixed and pre-incubated with the enzyme for 10 min at room temperature.
- Target name: cGMP-dependent 3',5'-cyclic phosphodiesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCOc1ccc(Cl)c(-n2nc(C)c3c(=O)[nH]c4ccc(Cl)nc4c32)c1
- Properties:
- ChEMBL ID: CHEMBL5822079
- Molecular weight: 417.3
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.8
- LogP: 5.06
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12; units nM; pChEMBL 7.92; comment 558241

## Query Molecule B
- Canonical SMILES: CCCCOc1ccc(Cl)c(-n2nc(C)c3c(=O)[nH]c4cccnc4c32)c1
- Properties:
- ChEMBL ID: CHEMBL5814186
- Molecular weight: 382.85
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.8
- LogP: 4.4
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against CXCR4-tropic HIV-1 NL4-3 infected in human MT4 cells assessed as inhibition of virus-induced cytopathic effect after 6 days by XTT dye based assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: CCCCCOC(=O)C[C@H](NP(=O)(CO[C@@H](CF)Cn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1)C(=O)OCCCCC
- Properties:
- ChEMBL ID: CHEMBL4089642
- Molecule type: Small molecule
- Molecular weight: 652.66
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 189.75
- LogP: 4.1
- Rotatable bonds: 21
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of mouse BAF3 cells measured after 72 hrs by Celltiter-Glo 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: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7997; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5c(c4)OCO5)n[nH]3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4456471
- Molecule type: Unknown
- Molecular weight: 419.49
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.51
- LogP: 3.56
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Carbonic anhydrase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(-n2cc(C(=O)NO)c(-c3ccc(Br)cc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5647661
- Molecular weight: 437.28
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 127.31
- LogP: 2.07
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## 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=P(O)(O)C(Nc1cccc2ccccc12)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL2440429
- Molecule type: Small molecule
- Molecular weight: 317.17
- Heavy atoms: 20
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 127.09
- LogP: 1.89
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)NCCN2Cc3cc(OC)c4c(c3-c3c(cc(OC)c5c3OCO5)C2)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4164308
- Molecule type: Small molecule
- Molecular weight: 580.59
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 115.41
- LogP: 3.6
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 85790; units nM; pChEMBL 4.07

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=O)CCN2Cc3cc(OC)c4c(c3-c3c(cc(OC)c5c3OCO5)C2)OCO4)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4161527
- Molecule type: Small molecule
- Molecular weight: 550.56
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 106.18
- LogP: 4.19
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SYK (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated in presence of [gamma33P]ATP by image analyser
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase SYK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cc(N2CCOCC2)ccc1Nc1nc(-c2ccc3cn[nH]c3c2)nc2[nH]ncc12
- Properties:
- ChEMBL ID: CHEMBL4784149
- Molecule type: Unknown
- Molecular weight: 412.46
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 107.64
- LogP: 3.48
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1597; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: c1nc2c(Nc3ccc(N4CCOCC4)cc3)nc(-c3ccc4cn[nH]c4c3)nc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4785181
- Molecule type: Unknown
- Molecular weight: 412.46
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 107.64
- LogP: 3.48
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Imax
- Label type: binary
- Binary semantics: activity
- Target name: Sortilin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccccc2)o[nH]1
- Properties:
- ChEMBL ID: CHEMBL4099218
- Molecule type: Small molecule
- Molecular weight: 161.16
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46
- LogP: 1.63
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## 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 Imax; comment Not Active

## Query Molecule B
- Canonical SMILES: O=c1[nH]nc(-c2ccc(Cl)cc2)o1
- Properties:
- ChEMBL ID: CHEMBL4102956
- Molecule type: Small molecule
- Molecular weight: 196.59
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.89
- LogP: 1.68
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against african green monkey Vero cells assessed as [3H]hypoxanthine incorporation after 48 hrs
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: Vero
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: Cc1nc2c(ccc3cccnc32)c2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL497514
- Molecule type: Small molecule
- Molecular weight: 233.27
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.57
- LogP: 3.57
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 61600; units nM; pChEMBL 4.21

## Query Molecule B
- Canonical SMILES: COc1cc2cccnc2c2nc(C)c3ccoc3c12
- Properties:
- ChEMBL ID: CHEMBL448801
- Molecule type: Small molecule
- Molecular weight: 264.28
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.15
- LogP: 3.85
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 4.21