jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in NMRI mouse infected with Trypanosoma brucei rhodesiense STIB900 assessed as survival at 1 mg/kg, ip after administered for 4 consecutive days from day 3 postinfection measured after 7 to 30 days
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=NCCN2)cc1-c1cn(-c2cccc(C3=NCCN3)c2)nn1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL3215804
- Molecule type: Small molecule
- Molecular weight: 460.37
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.72
- LogP: 2.49
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.61

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

## Query Molecule B
- Canonical SMILES: Cl.Cl.N=C(N)c1ccc(-c2cn(-c3ccc(C(=N)N)cc3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL3216686
- Molecule type: Small molecule
- Molecular weight: 378.27
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 130.45
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Decrease in GSK3-beta protein level in human OVCAR8 cells at 20 uM by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-8
- Target name: OVCAR-8
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
- Properties:
- ChEMBL ID: CHEMBL1915459
- Molecule type: Small molecule
- Molecular weight: 354.36
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.13
- LogP: 3.79
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.42

## 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)=CCc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12
- Properties:
- ChEMBL ID: CHEMBL1783943
- Molecule type: Small molecule
- Molecular weight: 354.36
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.13
- LogP: 3.79
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse CT26 cells assessed as inhibition of cell growth measured after 6 days by CellTiter-Glo luminescent assay
- Assay organism: Mus musculus
- Assay cell type: CT26
- Target name: CT26
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@@H](CN1CC(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5395820
- Molecular weight: 534.47
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 110.35
- LogP: 1.68
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.54

## 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 19470; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: C[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5095043
- Preferred name: ATAMPARIB
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 523.44
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 116.34
- LogP: 2.15
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant N-terminal his-tagged ROCK1 (3-543) expressed in baculovirus infected Sf9 cells using Biotin-Ahx-AKRRLSSLRA-CONH2 substrate and [gamma-33P]ATP after 90 mins by scintillation proximity assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Rho-associated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21
- Properties:
- ChEMBL ID: CHEMBL220241
- Preferred name: GSK-269962A
- Molecule type: Small molecule
- Molecular weight: 570.61
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 155.68
- LogP: 3.84
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.6; units nM; pChEMBL 8.8

## Query Molecule B
- Canonical SMILES: C[C@@H](N)[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1
- Properties:
- ChEMBL ID: CHEMBL559147
- Preferred name: Y-27632
- Molecule type: Small molecule
- Molecular weight: 247.34
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 68.01
- LogP: 2.17
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis C virus genotype 3a
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)C(c3ccccc3)N3CCC(O)CC3)cc2)cc1)[C@@H]1CCCN1C(=O)C(c1ccccc1)N1CCC(O)CC1
- Properties:
- ChEMBL ID: CHEMBL2402320
- Molecule type: Small molecule
- Molecular weight: 837.03
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 145.76
- LogP: 5.34
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.04; units nM; pChEMBL 10.43

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1672955
- Molecule type: Small molecule
- Molecular weight: 640.78
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 98.82
- LogP: 6.2
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 9.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Coxsackievirus B1
- Target type: ORGANISM
- Target organism: Coxsackievirus B1

## Reference Molecule A
- Canonical SMILES: CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1cc(OC)c(OC)c(OC)c1)[C@@H]23
- Properties:
- ChEMBL ID: CHEMBL4063027
- Molecule type: Small molecule
- Molecular weight: 430.59
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.24
- LogP: 4.22
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4940; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1cccnc1)[C@@H]23
- Properties:
- ChEMBL ID: CHEMBL4081087
- Molecule type: Small molecule
- Molecular weight: 377.55
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.51
- LogP: 3.14
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant PDE10A expressed in Sf9 cells by scintillation proximity assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2ccc(CN3CCC(O)CC3)cc2n2c(-c3ccccc3Cl)nnc12
- Properties:
- ChEMBL ID: CHEMBL2313240
- Molecule type: Small molecule
- Molecular weight: 407.91
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.55
- LogP: 3.86
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: Cc1nc2ccc(C(=O)NCCc3ccccc3)cc2n2c(-c3ccccc3Cl)nnc12
- Properties:
- ChEMBL ID: CHEMBL2313260
- Molecule type: Small molecule
- Molecular weight: 441.92
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.18
- LogP: 4.88
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against SARS-CoV-2 Omicron BA.1 harboring NSP5 T21I mutant infected in HEK293T cells measured after 48 hrs by Nano-Glo luciferase assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: HEK293T
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL4802135
- Preferred name: NIRMATRELVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 499.53
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 131.4
- LogP: 1.1
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 280; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: Cc1cc(C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCCNC2=O)no1
- Properties:
- ChEMBL ID: CHEMBL5532059
- Molecular weight: 589.69
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 159.5
- LogP: 2.61
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding potency towards PGF-2 alpha receptor (competitive binding) with natural [3H]-PGF 2 alpha in bovine corpora lutea plasma membranes (BCLM)
- Target name: Prostaglandin F2-alpha receptor
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: COC(=O)CCC/C=C\C[C@@H]1C(/C=C/[C@@H](O)CCCCc2ccccc2)[C@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL422242
- Molecule type: Small molecule
- Molecular weight: 430.59
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 3.96
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: O=C(O)CCC/C=C\C[C@@H]1C(/C=C/[C@@H](O)CCCCc2ccccc2)[C@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL88275
- Molecule type: Small molecule
- Molecular weight: 416.56
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 97.99
- LogP: 3.88
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at human D2L dopamine receptor expressed in HEK293 cells by calcium fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCCc2c([nH]c3ccccc23)Cc2ccccc2CC1
- Properties:
- ChEMBL ID: CHEMBL216439
- Molecule type: Small molecule
- Molecular weight: 304.44
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 19.03
- LogP: 4.18
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 38; units nM; pChEMBL 7.42

## Query Molecule B
- Canonical SMILES: CN1CCCc2ccccc2Cc2[nH]c3ccccc3c2CC1
- Properties:
- ChEMBL ID: CHEMBL216258
- Molecule type: Small molecule
- Molecular weight: 304.44
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 19.03
- LogP: 4.18
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 8.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HGC-27 cells assessed as reduction in cell viability incubated in dark for 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HGC-27
- Target name: HGC-27
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL4527563
- Molecule type: Unknown
- Molecular weight: 542.56
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 112.53
- LogP: 4.65
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.76; units nM; pChEMBL 9.12

## Query Molecule B
- Canonical SMILES: COc1cc(CN(c2cc(-c3cc(OC4CCOCC4)c4ncnc(C)c4c3)cnc2OC)S(=O)(=O)c2ccc(F)cc2F)c([N+](=O)[O-])cc1OC
- Properties:
- ChEMBL ID: CHEMBL5094345
- Molecule type: Unknown
- Molecular weight: 737.74
- Heavy atoms: 52
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 165.34
- LogP: 6.17
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for EPHA5 kinase domain
- Target name: Ephrin type-A receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL1230609
- Preferred name: FORETINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 632.66
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.25
- LogP: 5.77
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 6.6; units nM; pChEMBL 8.18

## Query Molecule B
- Canonical SMILES: CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL574738
- Preferred name: AST-487
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 529.57
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 94.65
- LogP: 5.11
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding Assay: Receptor Source: Human recombinant expressed in HEK-293 cells Radioligand: [3H]-8-OH-DPAT (221 Ci/mmol) Control Compound: 8-OH-DPAT Incubation Conditions: The reactions were carried out in 50 mM TRIS-HCl (pH 7.4) containing 10 mM MgSO4, 0.5 mM EDTA and 0.1% Ascorbic acid at room temperature for 1 hour. The reaction was terminated by rapid vacuum filtration onto glass fiber filters. Radioactivity trapped onto the filters was determined and compared to control values in order to ascertain any interactions of test compounds with the cloned serotonin—5HT1A binding site (Literature Reference: Hoyer, D. et al. Eur. Journal Pharmacol. 1985, 118, 13-23; Schoeffter, P. and Hoyer, D. Naunyn-Schmiedeberg's Arch. Pharmac. 1989, 340, 135-138)
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CO3)CC1
- Properties:
- ChEMBL ID: CHEMBL6004129
- Molecular weight: 411.5
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 63.27
- LogP: 3.01
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.65; units nM; pChEMBL 9.19; comment 600349

## Query Molecule B
- Canonical SMILES: O=C1COc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
- Properties:
- ChEMBL ID: CHEMBL5095172
- Preferred name: BRILAROXAZINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 450.37
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.04
- LogP: 4.31
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 8.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to HIV-1 protease
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL300858
- Molecule type: Small molecule
- Molecular weight: 550.65
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.5
- LogP: 5.89
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3.39; units nM; pChEMBL 8.47

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL300512
- Molecule type: Small molecule
- Molecular weight: 727.9
- Heavy atoms: 51
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 258.59
- LogP: -1.57
- Rotatable bonds: 22
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6.01