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: In situ inhibition of ABHD6 in mouse Neuro2a cells after 4 hrs by gel-based competitive ABPP assay
- Assay organism: Mus musculus
- Assay cell type: Neuro2a
- Target name: Monoacylglycerol lipase ABHD6
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4c4ccccc4)nn3)cc2)c1)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL3263579
- Molecule type: Small molecule
- Molecular weight: 519.65
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 71.33
- LogP: 6.43
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.21; units nM; pChEMBL 9.68

## Query Molecule B
- Canonical SMILES: O=C(O)c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4Cc4ccccc4)nn3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL3263582
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 88.32
- LogP: 5.38
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 9.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against NNRTI-resistant HIV1 A17 with reverse transcriptase K103N, Y181C mutant infected in human MT4 cells assessed as protection against virus-induced cytopathogenicity after 4 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: [O-][n+]1n[nH]c2c1Cc1cccnc1C2
- Properties:
- ChEMBL ID: CHEMBL584139
- Molecule type: Small molecule
- Molecular weight: 188.19
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.51
- LogP: -0.07
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
- Properties:
- ChEMBL ID: CHEMBL223228
- Preferred name: EFAVIRENZ
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.68
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.07
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]nociceptin from rat Galpha-fused ORL1 receptor expressed in african green monkey COS7 cells
- Assay organism: Rattus norvegicus
- Assay cell type: COS-7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL396460
- Preferred name: NOCICEPTIN
- Molecule type: Protein
- Molecular weight: 1809.07
- Heavy atoms: 128
- Hydrogen bond donors: 30
- Hydrogen bond acceptors: 26
- TPSA: 831.4
- LogP: -11.06
- Rotatable bonds: 62
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.52; units nM; pChEMBL 9.28

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CSSc1ncccc1[N+](=O)[O-])C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1940807
- Molecule type: Protein
- Molecular weight: 1154.39
- Heavy atoms: 80
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 18
- TPSA: 490.02
- LogP: -0.95
- Rotatable bonds: 36
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 6.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against West Nile virus infected in BHK-WII RepRen1B cells assessed as inhibition of viral replication after 3 days by luciferase reporter gene assay
- Assay organism: West Nile virus
- Target name: West Nile virus
- Target type: ORGANISM
- Target organism: West Nile virus

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](n3nncc3C3CCCCC3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL3578039
- Molecule type: Small molecule
- Molecular weight: 489.69
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 104.03
- LogP: 4.03
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7100; units nM; pChEMBL 5.15

## Query Molecule B
- Canonical SMILES: COc1ccc2cc(-c3cn([C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4CO[Si](C)(C)C(C)(C)C)nn3)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL3578040
- Molecule type: Small molecule
- Molecular weight: 563.73
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 113.26
- LogP: 4.82
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against DENV-3 EU081190 infected in human Huh-7 cells at MOI 0.3 assessed as viral titre reduction treated for 48 hrs by qRT-PCR analysis
- Assay organism: dengue virus type 3
- Assay cell type: Huh-7
- Target name: dengue virus type 3
- Target type: ORGANISM
- Target organism: dengue virus type 3

## Reference Molecule A
- Canonical SMILES: CCCOc1ccc(NS(=O)(=O)c2cccc3cccnc23)c(C(=O)NCC2CCCCC2)c1
- Properties:
- ChEMBL ID: CHEMBL5414206
- Molecular weight: 481.62
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.39
- LogP: 5.13
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 800; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: CCCOc1ccc(NS(=O)(=O)c2cccc3cccnc23)c(C(=O)NCc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL5420126
- Molecular weight: 475.57
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.39
- LogP: 4.75
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CA12 by CO2 hydration activity based stopped flow assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1c(-c2ccccc2)no[n+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL1215509
- Molecule type: Small molecule
- Molecular weight: 241.23
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 113.13
- LogP: -0.38
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7.5; units nM; pChEMBL 8.12

## Query Molecule B
- Canonical SMILES: CC(C)COc1nonc1S(N)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL3309359
- Molecule type: Small molecule
- Molecular weight: 221.24
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 108.31
- LogP: -0.25
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against mouse NIH/3T3 cells assessed as cell viability after 72 hrs by MTT reduction assay
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: NIH3T3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1NC(=S)S/C1=C\C1=Cc2ccccc2OC1
- Properties:
- ChEMBL ID: CHEMBL2062729
- Molecule type: Small molecule
- Molecular weight: 275.35
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 38.33
- LogP: 2.49
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 72400; units nM; pChEMBL 4.14

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)/C(=C/C2=Cc3cc(Br)ccc3OC2)S1
- Properties:
- ChEMBL ID: CHEMBL2316319
- Molecule type: Small molecule
- Molecular weight: 338.18
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.4
- LogP: 3.09
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Affinity for human Cathepsin K
- Assay organism: Homo sapiens
- Target name: Cathepsin K
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H](C(=O)NCC(=O)CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1cccc(-c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL99890
- Molecule type: Small molecule
- Molecular weight: 570.71
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.57
- LogP: 5.94
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.4; units nM; pChEMBL 8.85

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O
- Properties:
- ChEMBL ID: CHEMBL100563
- Molecule type: Small molecule
- Molecular weight: 594.71
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 143.14
- LogP: 3.56
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 8.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Improvement in memory response in ovalbumin immunized C57BL/6 mouse splenocytes assessed as increase in IFNgamma level incubated for 72 hrs in presence of (4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxo-pentanoic acid by ELISA
- Assay organism: Mus musculus
- Assay cell type: Splenocyte
- Target name: Splenocyte
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)OC[C@H]2O[C@H](O[C@H]3O[C@H](COC(=O)c4ccc(OCCCCCCCCCCCCCCCCCC)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL4075390
- Molecule type: Small molecule
- Molecular weight: 1087.48
- Heavy atoms: 77
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 15
- TPSA: 220.13
- LogP: 11.61
- Rotatable bonds: 44
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.03

## 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: CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)OC[C@H]2O[C@H](O[C@H]3O[C@H](COC(=O)c4ccc(OCCCCCCCCCCCCCCCCCC)cc4OCCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OCCCCCCCCCCCCCCCCCC)c1
- Properties:
- ChEMBL ID: CHEMBL5575406
- Molecular weight: 1624.45
- Heavy atoms: 115
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 17
- TPSA: 238.59
- LogP: 24.89
- Rotatable bonds: 80
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiparasitic activity against Toxoplasma gondii RH tachyzoites by MTT assay
- Assay organism: Toxoplasma gondii
- Target name: Toxoplasma gondii
- Target type: ORGANISM
- Target organism: Toxoplasma gondii

## Reference Molecule A
- Canonical SMILES: COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(=O)CCC(=O)N3CCCCC3)c(OC)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4281568
- Molecule type: Small molecule
- Molecular weight: 539.63
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 100.6
- LogP: 3.98
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41000; units nM; pChEMBL 4.39

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)CCC(=O)Oc1ccc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4288756
- Molecule type: Small molecule
- Molecular weight: 583.63
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 126.9
- LogP: 3.14
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of human recombinant RNase L endonuclease activity using 6-FAM-UUA UCA AAU UCU UAU UUG CCC CAU UUU UUU GGU UUA-BHQ-1 as substrate assessed as substrate cleavage measured for 50 mins by FRET assay
- Assay organism: Homo sapiens
- Target name: 2-5A-dependent ribonuclease
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O[C@@H]6[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]6n6cnc7ncnc(N)c76)O[C@H]5n5cnc6ncnc(N)c65)O[C@H]4n4cnc5ncnc(N)c54)[C@@H](O)[C@H]3O)c12
- Properties:
- ChEMBL ID: CHEMBL2414867
- Molecule type: Unknown
- Molecular weight: 1494.81
- Heavy atoms: 97
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 40
- TPSA: 743.65
- LogP: -4.08
- Rotatable bonds: 26
- Ring count: 12
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6.1; units nM; pChEMBL 8.21

## Query Molecule B
- Canonical SMILES: CC(C)(C)C(=O)OCO[C@H]1[C@@H](O)[C@H](n2cnc3ncnc(N)c32)O[C@@H]1COP(=O)(O)O[C@@H]1[C@H](OCOC(=O)C(C)(C)C)[C@@H](COP(=O)(O)O[C@@H]2[C@H](OCOC(=O)C(C)(C)C)[C@@H](COP(=O)(O)O[C@@H]3[C@H](OCOC(=O)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]3n3cnc4ncnc(N)c43)O[C@H]2n2cnc3ncnc(N)c32)O[C@H]1n1cnc2ncnc(N)c21
- Properties:
- ChEMBL ID: CHEMBL2414865
- Molecule type: Unknown
- Molecular weight: 1951.39
- Heavy atoms: 129
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 48
- TPSA: 804.85
- LogP: 2.2
- Rotatable bonds: 38
- Ring count: 12
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H](c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@H]12)C(C)C
- Properties:
- ChEMBL ID: CHEMBL2386536
- Preferred name: TRYPTOQUIVALINE
- Molecule type: Small molecule
- Molecular weight: 546.58
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 131.27
- LogP: 3.2
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 89000; units nM; pChEMBL 4.05

## Query Molecule B
- Canonical SMILES: CC(C)(C)NC(=O)NC(=S)NC(=O)COc1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL200754
- Molecule type: Small molecule
- Molecular weight: 378.28
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 79.46
- LogP: 2.87
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Norepinephrine Transporter Binding Assay: 1. Each tube receives the following components: 25 ul drug or vehicle 25 ul [3H]-Nisoxetine 200 ul tissue suspension. 2. Initiate binding reaction with the addition of tissue, and incubate at room temperature for 1 hour. 3. Terminate binding reaction by rapid filtration of tube contents onto 0.1% PEI treated GF/C filters (TopCount). 4. Rinse the assay tubes once with ice cold 50 mM NaCl, then rapidly rinse the filters with 6×1 ml/tube of the same wash buffer. 5. Radioactivity trapped onto the filters is assessed using liquid scintillation spectrophotometer after soaking the filters for at least 1 hour in scintillation cocktail. Materials and Reagents 1. The receptor source is human recombinant/CHO. 2. [3H]-Nisoxetine, diluted to a concentration of 10 nM in assay buffer, is used as the radioligand. Thus, the final ligand concentration is 1 nM. 3. Non specific binding is defined as that remaining in the presence of 1×10−6M desipramine (MW=302.8) (Make fresh: in bag with dessicating rocks 1, dissolves in water 1E-3). 4. The reference compound for the assay is desipramine. Desimpramine is run at following final concentrations: 1×10−10, 2×10−10, 5×10−10, 1×10−9, 2×10−9, 5×10−9, 1×10−8, 2×10−8, 5×10−8, 1×10−7, 2×10−7, 5×10−7M 5. The positive control is any of the above run at the final concentrations of: 1×10−9, 5×10−9, 2×10−8 M. 6. The Kd for the receptor is 3 nM. Buffers MW (g/mole) g/1 L Incubation Buffer: 50 mM Tris, pH 7.4 121 6.06 5 mM KCl 74.6 0.38 120 mM NaCl 58.4 7.02 Wash Buffer: 50 mM NaCl 58.4 3
- Assay organism: Homo sapiens
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(CN2C/C(=N\C(=O)Nc3ccccc3)ON2)cc1
- Properties:
- ChEMBL ID: CHEMBL5762584
- Molecular weight: 310.36
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 65.96
- LogP: 2.88
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 190; units nM; pChEMBL 6.72; comment 600356

## Query Molecule B
- Canonical SMILES: O=C(/N=C1\CN(CCc2ccccc2)NO1)Nc1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5908360
- Molecular weight: 379.25
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 65.96
- LogP: 3.92
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: UDP-glucuronosyltransferase 2B7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)/C(O)=C/C(=O)c1cc(Cc2ccc(F)cc2F)cn(Cc2ccccc2F)c1=O
- Properties:
- ChEMBL ID: CHEMBL2043144
- Molecule type: Small molecule
- Molecular weight: 443.38
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 96.6
- LogP: 3.61
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.33

## 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(/C=C(\O)C(=O)N1CCN(c2ccc(-n3cccc3)cc2)CC1)c1cc(Cc2cc(F)cc(F)c2)cn(Cc2ccccc2F)c1=O
- Properties:
- ChEMBL ID: CHEMBL3398252
- Molecule type: Small molecule
- Molecular weight: 652.67
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 87.78
- LogP: 5.67
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0