jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Vasorelaxant activity in Wistar rat endothelium-intact thoracic aortic rings assessed relaxation of 30 mM KCl-induced contraction
- Assay organism: Rattus norvegicus
- Assay tissue: Thoracic aorta
- Target name: Thoracic aorta
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)NC(=O)Nc1nc2c(s1)CCCC2
- Properties:
- ChEMBL ID: CHEMBL3793813
- Molecule type: Small molecule
- Molecular weight: 239.34
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 54.02
- LogP: 2.55
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 47630; units nM; pChEMBL 4.32

## Query Molecule B
- Canonical SMILES: CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL1159
- Preferred name: PINACIDIL ANHYDROUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 245.33
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 73.1
- LogP: 2.35
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of triacylglycerol synthesis in human HuTu 80 cells after 30 mins
- Assay organism: Homo sapiens
- Assay cell type: HuTu80
- Target name: HuTu80
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1
- Properties:
- ChEMBL ID: CHEMBL473384
- Molecule type: Small molecule
- Molecular weight: 420.51
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.69
- LogP: 4.42
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: CC1(C)Oc2ncnc(N)c2N=C1c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL473967
- Molecule type: Small molecule
- Molecular weight: 394.48
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.69
- LogP: 4.1
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human Jurkat T cells assessed as induction of DEVDase activity at 1 uM after 4 hrs by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCOCOc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL462134
- Molecule type: Small molecule
- Molecular weight: 490.6
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.06
- LogP: 5.75
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.19

## 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: Cc1cc(O)c(C23CC4CC(CC(C4)C2)C3)cc1-c1ccc2cc(C(=O)O)ccc2c1Cl
- Properties:
- ChEMBL ID: CHEMBL565088
- Molecule type: Small molecule
- Molecular weight: 446.97
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.34
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Whole blood
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cccc1F
- Properties:
- ChEMBL ID: CHEMBL3220548
- Molecule type: Small molecule
- Molecular weight: 362.28
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.09
- LogP: 3.21
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 181.8; units nM; pChEMBL 6.74

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](C(=O)NO)N1CC[C@@](N)(c2ccc(OCc3cc(OCc4ccccc4)nc4ccccc34)cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL3221855
- Molecule type: Small molecule
- Molecular weight: 568.67
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 127.01
- LogP: 4.7
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of necrosis in human EJ cells assessed as disruption of membrane integrity measuring loss of microvilli at 15 uM after 1 hr by scanning electron microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: EJ
- Target name: EJ
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=S)N[C@H]3CCCC[C@@H]3N)CCC[C@]21C
- Properties:
- ChEMBL ID: CHEMBL2398551
- Molecule type: Small molecule
- Molecular weight: 441.73
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 50.08
- LogP: 5.55
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.54

## 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=CC1CN2CCC1CC2[C@H](NC(=S)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12)c1ccnc2ccc(OC)cc12
- Properties:
- ChEMBL ID: CHEMBL2398552
- Molecule type: Small molecule
- Molecular weight: 650.98
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 49.42
- LogP: 8.48
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MAOA assessed as H2O2 production by Amplex Red reagent-based assay
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(C)c1ccc(/C=C2\Cc3cc(O)c(O)cc3C2=O)cc1.Cc1ccc(S(=O)(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL2177467
- Molecule type: Small molecule
- Molecular weight: 495.6
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 115.14
- LogP: 5.01
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37700; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: CCN(C)c1ccc(/C=C2\Cc3cc(O)c(O)cc3C2=O)cc1.Cc1ccc(S(=O)(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL2177466
- Molecule type: Small molecule
- Molecular weight: 481.57
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 115.14
- LogP: 4.62
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 4.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of alphaIIb-beta3 integrin binding to fibrinogen in ELISA
- Target name: Integrin alpha-IIb/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn(C[C@@H](CC(=O)O)NC(=O)OCc2ccccc2)c(=O)nc1NCCCNc1nc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL294953
- Molecule type: Small molecule
- Molecular weight: 533.59
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 163.26
- LogP: 3.11
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: Cc1cn(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)c(=O)nc1N1CCC(CNc2nc3ccccc3[nH]2)CC1
- Properties:
- ChEMBL ID: CHEMBL44772
- Molecule type: Small molecule
- Molecular weight: 559.63
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 154.47
- LogP: 3.14
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at VDR in human HeLa cells assessed as reduction in CYP27B1 mRNA expression at 10 uM measured after 4 hrs by western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Vitamin D3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C(/COC(C)=O)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL5084620
- Molecule type: Unknown
- Molecular weight: 594.86
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 108.36
- LogP: 6.13
- Rotatable bonds: 11
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.13

## 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=C1CC[C@@H]2[C@]3(C)COC(C)(C)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(O)OC[C@H]1O[Si](CC)(CC)CC
- Properties:
- ChEMBL ID: CHEMBL5091793
- Molecule type: Unknown
- Molecular weight: 506.8
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 6.58
- Rotatable bonds: 7
- Ring count: 4
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on behavioral activity in Albino mouse assessed as inhibition of diazepam-induced decrease in respiratory rate at 0.2 ml/10 g by hippocratic screen
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c(oc2c1)C(=O)Nc1cccc[n+]1C3.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL602321
- Molecule type: Small molecule
- Molecular weight: 316.74
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.35
- LogP: -0.65
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.61

## 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: COc1ccc2c3c(oc2c1)C(=O)Nc1cccc(C)[n+]1C3.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL602958
- Molecule type: Small molecule
- Molecular weight: 330.77
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.35
- LogP: -0.34
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.62

## 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: Inhibitory concentration against MCF-7 cells gwoth
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC1(CCCCCCCCCCCCCOP(=O)([O-])OC2CC[N+](C)(C)CC2)OCC(C)(C)N1[O]
- Properties:
- ChEMBL ID: CHEMBL606677
- Molecule type: Small molecule
- Molecular weight: 561.77
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 90.96
- LogP: 6.75
- Rotatable bonds: 20
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 56400; units nM; pChEMBL 4.25

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1
- Properties:
- ChEMBL ID: CHEMBL372764
- Preferred name: PERIFOSINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 461.67
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 58.59
- LogP: 6.99
- Rotatable bonds: 20
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1N(C(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL107384
- Molecule type: Small molecule
- Molecular weight: 411.98
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 4.17
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 883; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCOc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL104196
- Molecule type: Small molecule
- Molecular weight: 385.9
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.02
- LogP: 2.88
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ILS
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo increased lifespan in mice implanted intraperitoneally with wild type P388 murine leukemia cell line at the optimal dose of 65 mg/kg/day; NA = not active
- Assay organism: Mus musculus
- Assay cell type: P388
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)CCNC(=O)c1cccc2[nH]c(-c3ccc(-c4ccccc4)cc3)nc12.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL1203817
- Molecule type: Small molecule
- Molecular weight: 457.41
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.02
- LogP: 5.03
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.43

## 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 ILS; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C)CCNC(=O)c1cccc2[nH]c(-c3ccncc3)nc12.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL1203830
- Molecule type: Small molecule
- Molecular weight: 382.3
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 73.91
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Fluorescence Polarization Competition Assay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 μM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R.
- Assay organism: Mus musculus
- Target name: Macrophage colony-stimulating factor 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)CCNC(=O)Cc1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL3660787
- Molecule type: Small molecule
- Molecular weight: 448.57
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.91
- LogP: 3.35
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.9; units nM; pChEMBL 8.54; comment 245639

## Query Molecule B
- Canonical SMILES: CN(C)CCOC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL3086316
- Molecule type: Small molecule
- Molecular weight: 449.6
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 94.04
- LogP: 4.94
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 8.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]GABA binding in GABAA receptor in rat brain synaptic membranes
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: GABA-A receptor; anion channel
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL96
- Preferred name: GAMMA-AMINOBUTYRIC ACID
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 103.12
- Heavy atoms: 7
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 63.32
- LogP: -0.19
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: NCCCc1nonc1O
- Properties:
- ChEMBL ID: CHEMBL211542
- Molecule type: Small molecule
- Molecular weight: 143.15
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.17
- LogP: -0.33
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Human coxsackievirus B4 infected human HeLa cells assessed as inhibition of virus-induced cytopathicity
- Assay organism: Coxsackievirus B4
- Assay cell type: HeLa
- Target name: Coxsackievirus B4
- Target type: ORGANISM
- Target organism: Coxsackievirus B4

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

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C(=O)N1CCCC1)c1cccc(C(OC(=O)N2CCCC2)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL1171686
- Molecule type: Small molecule
- Molecular weight: 406.53
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 49.85
- LogP: 4.73
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0