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: Cytotoxicity against human MCF7 cells assessed as cell growth inhibition after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3884141
- Molecule type: Small molecule
- Molecular weight: 498.61
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 130.39
- LogP: 3.44
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16340; units nM; pChEMBL 4.79

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)c(CC(=O)NCCCCCCC(=O)NO)c(C)n2C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3885367
- Molecule type: Small molecule
- Molecular weight: 500
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.66
- LogP: 4.41
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of beta-hematin formation at drug to heme molar equivalent ratio of 10 by infrared spectra measured after 18 hrs
- Target name: Histidine-rich protein PFHRP-II
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: NCCNc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL99254
- Molecule type: Small molecule
- Molecular weight: 221.69
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 50.94
- LogP: 2.26
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.84

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL76
- Preferred name: CHLOROQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.88
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-APPswe
- Target name: Gamma-secretase
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2nc3n(n2)CCC(O)N3Cc2ccccc2)ccc1-n1cnc(C)c1
- Properties:
- ChEMBL ID: CHEMBL3347408
- Molecule type: Small molecule
- Molecular weight: 431.5
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 93.26
- LogP: 3.25
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15.85; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: N#CCc1ccc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3347396
- Molecule type: Small molecule
- Molecular weight: 347.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.53
- LogP: 4.15
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Herbicidal activity against Cynodon dactylon assessed as diameter of leaf necrosis at 250 ug/ml measured after 2 days post compound treatment by leaf puncture assay
- Assay organism: Cynodon dactylon
- Target name: Cynodon dactylon
- Target type: ORGANISM
- Target organism: Cynodon dactylon

## Reference Molecule A
- Canonical SMILES: CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@H]4/C(CO)=C\C[C@H]32)O1
- Properties:
- ChEMBL ID: CHEMBL469706
- Preferred name: OPHIOBOLIN I
- Molecule type: Small molecule
- Molecular weight: 384.56
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 5.01
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.68

## 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)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@H]4/C(C=O)=C\C[C@H]32)O1
- Properties:
- ChEMBL ID: CHEMBL2393053
- Preferred name: 3-ANHYDRO-6-EPI-OPHIOBOLIN A
- Molecule type: Small molecule
- Molecular weight: 382.54
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 5.21
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.49

## 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: Induction of store-operated calcium entry in human Jurkat cells assessed as induction of store-operated calcium entry by measuring residual activity preincubated for 30 mins followed by tBhQ-mediated Ca2+ depletion and Ca2+ re-addition to extracellular solution measured for 600 secs by Fluo-4 AM-based fluorometric assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4162723
- Molecule type: Small molecule
- Molecular weight: 471.4
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 112.13
- LogP: 4.01
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cnn(-c2ccc(NC(=O)C(Cl)=C(Cl)Cl)cc2)c1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4177187
- Molecule type: Small molecule
- Molecular weight: 456.64
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.22
- LogP: 4.89
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells incubated overnight by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1cccc(Br)c1)[C@H]1[C@H](c2cccc(Br)c2)C2CSCN2[C@]12C(=O)Nc1cc(Br)c(Br)cc12
- Properties:
- ChEMBL ID: CHEMBL5316221
- Molecular weight: 768.16
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.41
- LogP: 7.96
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.27

## 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 IC50; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(Br)cc1)[C@H]1[C@H](c2ccc(Br)cc2)C2CSCN2[C@]12C(=O)Nc1cc(Br)c(Br)cc12
- Properties:
- ChEMBL ID: CHEMBL5269007
- Molecular weight: 768.16
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.41
- LogP: 7.96
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CN(OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)c1ccc([N+](=O)[O-])o1
- Properties:
- ChEMBL ID: CHEMBL1642816
- Molecule type: Small molecule
- Molecular weight: 325.19
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 159.17
- LogP: 1.53
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2700; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: CC(C)(C)C(=O)COC(=O)c1ccc([N+](=O)[O-])s1
- Properties:
- ChEMBL ID: CHEMBL1642808
- Molecule type: Small molecule
- Molecular weight: 271.29
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 86.51
- LogP: 2.43
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CNC(=O)c1cnc(NCC(=O)OCC)n2nc(-c3ccco3)nc12
- Properties:
- ChEMBL ID: CHEMBL4277424
- Molecule type: Small molecule
- Molecular weight: 416.39
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 149.95
- LogP: 0.65
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 646; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: CNc1ncc(C(=O)NNc2ccccc2)c2nc(-c3ccco3)nn12
- Properties:
- ChEMBL ID: CHEMBL4280829
- Molecule type: Small molecule
- Molecular weight: 349.35
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 109.38
- LogP: 2.18
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on spontaneous locomotor activity in mouse pretreated for 30 mins at 30 mg/kg, po measured for first 5 mins post dose
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CNCC1(c2ccc3ccccc3c2)CCCCC1.Cl
- Properties:
- ChEMBL ID: CHEMBL1683907
- Molecule type: Small molecule
- Molecular weight: 289.85
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 4.68
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.86

## 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: CNCC1(c2ccc(Cl)c(Cl)c2)CCCCC1.Cl
- Properties:
- ChEMBL ID: CHEMBL1683906
- Molecule type: Small molecule
- Molecular weight: 308.68
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 4.84
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Chemosensitivity against DT-diaphorase deficient BEcell lines
- Assay cell type: BE
- Target name: BE
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CN1C1=CC(=O)c2c(cc(C(=O)NCCN3CCCCC3)n2C)C1=O
- Properties:
- ChEMBL ID: CHEMBL130223
- Molecule type: Small molecule
- Molecular weight: 370.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 74.42
- LogP: 1.21
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1830; units nM; pChEMBL 5.74

## Query Molecule B
- Canonical SMILES: Cn1c(/C=C/CO)cc2c1C(=O)C=C(N1CC1)C2=O
- Properties:
- ChEMBL ID: CHEMBL341425
- Molecule type: Small molecule
- Molecular weight: 258.28
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.31
- LogP: 0.61
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Mechanism based inhibition of human cytochrome P450 2A6 measured by coumarin 7-hydroxylation
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2A6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c2ccoc2cc2oc(=O)ccc12
- Properties:
- ChEMBL ID: CHEMBL24171
- Preferred name: BERGAPTEN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 216.19
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.58
- LogP: 2.55
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 12000; units nM; pChEMBL 4.92; comment Cytochrome P450 mechanistic inhibitor: PMID 9665710

## Query Molecule B
- Canonical SMILES: O=c1ccc2c(O)c3ccoc3cc2o1
- Properties:
- ChEMBL ID: CHEMBL242711
- Preferred name: BERGAPTOL
- Molecule type: Small molecule
- Molecular weight: 202.16
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.58
- LogP: 2.24
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus subtilis assessed as diameter of inhibition zone at 25 ug/well after 24 hrs by agar well diffusion method
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nnc(CSc3cc(C)nc(SCc4nnc(-c5ccc(OC)cc5)o4)n3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL4289923
- Molecule type: Small molecule
- Molecular weight: 534.62
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 122.08
- LogP: 5.49
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.13

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2nnc(CSc3cc(C)nc(SCc4nnc(-c5ccc(C)cc5)o4)n3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL4290315
- Molecule type: Small molecule
- Molecular weight: 502.63
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 103.62
- LogP: 6.09
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Influenza A virus (A/Wisconsin/67/2005(H3N2)) neuraminidase using fluorogenic substrate 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid preincubated with inhibitor for 30 mins measured after 15 mins by fluorescence analysis
- Assay organism: Influenza A virus (A/Wisconsin/67/2005(H3N2))
- Target name: Neuraminidase
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CCC(=Cc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO)CC
- Properties:
- ChEMBL ID: CHEMBL2049009
- Molecule type: Small molecule
- Molecular weight: 347.41
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 98.07
- LogP: 2.44
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 410; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: CCCC(CCC)Cc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO
- Properties:
- ChEMBL ID: CHEMBL2049008
- Molecule type: Small molecule
- Molecular weight: 377.48
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 98.07
- LogP: 2.99
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant PDE7A1 (130 to 482 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation method
- Assay organism: Homo sapiens
- Target name: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(-c2c(C(C)(C)O)oc(=O)c3ccccc23)cc1OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL4756052
- Molecule type: Unknown
- Molecular weight: 408.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.9
- LogP: 5.41
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2c(F)cccc2F)c2cccnc2c1=O
- Properties:
- ChEMBL ID: CHEMBL1911416
- Molecule type: Small molecule
- Molecular weight: 476.48
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.46
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human PC3 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCOc1ccc(C2CC2c2nnc3c4ccccc4cnn23)cc1
- Properties:
- ChEMBL ID: CHEMBL1088980
- Molecule type: Small molecule
- Molecular weight: 370.46
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.31
- LogP: 4.89
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22000; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: O=C(NNC(=O)C1CC1c1ccc(OCC(F)(F)F)cc1)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL1093310
- Molecule type: Small molecule
- Molecular weight: 379.34
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.32
- LogP: 2.59
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 4.36