jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiamnesic activity in CD1 albino mouse assessed as reversal of scopolamine-induced amnesia at 1 mg/kg, po administered 30 mins prior to scopolamine challenge measured after 24 hrs by passive avoidance test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: [O-][n+]1nc2c(I)cnn2c2cc(OCc3cccs3)ccc21
- Properties:
- ChEMBL ID: CHEMBL539698
- Molecule type: Small molecule
- Molecular weight: 424.22
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 66.36
- LogP: 2.76
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.29

## 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: Cc1cnn2c1n[n+]([O-])c1ccc(OCc3ccncc3)cc12
- Properties:
- ChEMBL ID: CHEMBL2348446
- Molecule type: Small molecule
- Molecular weight: 307.31
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 79.25
- LogP: 1.8
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse MC-38 cells assessed as inhibition of cell growth incubated for 48 hrs by CCK-8 assay
- Assay organism: Mus musculus
- Assay cell type: MC-38
- Target name: MC-38
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(OCc1ccc([N+](=O)[O-])o1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL5423561
- Molecular weight: 360.2
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 125.72
- LogP: 3.47
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 49000; units nM; pChEMBL 4.31

## Query Molecule B
- Canonical SMILES: O=C(OCc1ccc([N+](=O)[O-])o1)c1ccc([N+](=O)[O-])c(Br)c1
- Properties:
- ChEMBL ID: CHEMBL5440775
- Molecular weight: 371.1
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 125.72
- LogP: 3.22
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity Leishmania tropica AO21/p after 72 hrs by giemsa staining based light microscopic analysis
- Assay organism: Leishmania tropica
- Target name: Leishmania tropica
- Target type: ORGANISM
- Target organism: Leishmania tropica

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc2c(c1)B(O)OC2)c1cn(-c2ccccn2)nn1
- Properties:
- ChEMBL ID: CHEMBL4455345
- Molecule type: Unknown
- Molecular weight: 321.1
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.16
- LogP: 0.13
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.67

## 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 EC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CN(C)CCOc1cc(NC(=O)c2ccc3c(c2)COB3O)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4440066
- Molecule type: Unknown
- Molecular weight: 374.63
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.03
- LogP: 1.75
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against thymidylate synthase (TS)
- Target name: Thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL389051
- Molecule type: Small molecule
- Molecular weight: 477.48
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 178.71
- LogP: 1.19
- Rotatable bonds: 10
- Ring count: 3
- 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 = 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: C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL434209
- Molecule type: Small molecule
- Molecular weight: 476.49
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 152.69
- LogP: 1.92
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PCSK9 (unknown origin) promoter activity expressed in HEK293 cells co-transfected with SV40 at 5 to 10 uM incubated for 24 hrs by dual luciferase assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Proprotein convertase subtilisin/kexin type 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1[C@@H](OC(C)=O)[C@H]2[C@@H](OC(=O)[C@@H](C)CC)[C@@H](C)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL5564542
- Molecular weight: 678.77
- Heavy atoms: 48
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 13
- TPSA: 174.87
- LogP: 3.99
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.2

## 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=C1[C@@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(=O)Cc3ccccc3)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)[C@H](OC(=O)c2cccnc2)C[C@H]1OC(=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5566748
- Molecular weight: 803.9
- Heavy atoms: 58
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 14
- TPSA: 187.76
- LogP: 5.65
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant COX2 expressed in Sf9 cells using arachidonic acid and ADHP incubated for 5 mins by fluorimetry
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C(=O)O)c1ccc(C[SiH](C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4760091
- Molecule type: Unknown
- Molecular weight: 222.36
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 2.44
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8300; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: CC(C)Cc1ccc(C(C)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL521
- Preferred name: IBUPROFEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 206.28
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 3.07
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Activity remaining
- Label type: binary
- Binary semantics: activity
- Target name: Casein kinase I isoform gamma-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nc(OC[C@H]4CN(CCCCCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CCO4)c4cn[nH]c4n3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL5465169
- Molecular weight: 1157.4
- Heavy atoms: 81
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 17
- TPSA: 261.65
- LogP: 6.2
- Rotatable bonds: 28
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.03

## 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 remaining; relation =; value 105.89; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nc(OC[C@H]4CN(CCCCCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CCO4)c4cn[nH]c4n3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4795354
- Molecule type: Unknown
- Molecular weight: 1157.4
- Heavy atoms: 81
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 17
- TPSA: 261.65
- LogP: 6.2
- Rotatable bonds: 28
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity was determined on mu [3H]DAGO site in rat brain synaptosomes by radioreceptor assay
- Assay tissue: Brain
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL317956
- Preferred name: DELTORPHIN C
- Molecule type: Protein
- Molecular weight: 768.87
- Heavy atoms: 55
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 301.24
- LogP: -1.66
- Rotatable bonds: 21
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 205; units nM; pChEMBL 6.69

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL334299
- Molecule type: Protein
- Molecular weight: 784.87
- Heavy atoms: 56
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 11
- TPSA: 321.47
- LogP: -1.96
- Rotatable bonds: 21
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 5.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Cowpox virus infected in HFF after 3 days by neutral red dye-based plaque reduction assay
- Assay organism: Cowpox virus
- Target name: Cowpox virus
- Target type: ORGANISM
- Target organism: Cowpox virus

## Reference Molecule A
- Canonical SMILES: Nc1ncc(F)c2c1ncn2[C@@H]1C=C(CCO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3604362
- Molecule type: Small molecule
- Molecular weight: 294.29
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 117.42
- LogP: -0.26
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.58

## 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: Nc1nc(F)cc2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3604367
- Molecule type: Small molecule
- Molecular weight: 268.25
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 117.42
- LogP: -0.82
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells after 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(OC)c1OC)[C@H]1CN(S(=O)(=O)c3ccc(C)cc3)[C@@H](CC2)C2=CC(=O)C(=O)C=C21
- Properties:
- ChEMBL ID: CHEMBL2032217
- Molecule type: Small molecule
- Molecular weight: 509.58
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 99.21
- LogP: 3.13
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6600; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: COc1cc2c3c(c1O)-c1c(cc(OC)c(OC)c1OC)CC[C@@H]3N(S(=O)(=O)C(F)(F)F)CC2
- Properties:
- ChEMBL ID: CHEMBL2032089
- Molecule type: Small molecule
- Molecular weight: 503.5
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 94.53
- LogP: 3.79
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human MKN45 cells after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MKN-45
- Target name: MKN-45
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N2CCc3cccc(COc4ccc(C(=O)Nc5ccccc5N)cc4)c32)cc1
- Properties:
- ChEMBL ID: CHEMBL4449487
- Molecule type: Unknown
- Molecular weight: 529.62
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.96
- LogP: 4.86
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 78; units nM; pChEMBL 7.11

## Query Molecule B
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CNc2cccc3c2N(S(=O)(=O)c2ccc(F)cc2)CC3)cc1
- Properties:
- ChEMBL ID: CHEMBL4439839
- Molecule type: Unknown
- Molecular weight: 516.6
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.53
- LogP: 5.02
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins at pH 5.2 before substrate addition measured after 10 mins
- Assay organism: Homo sapiens
- Target name: Lysosomal acid glucosylceramidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCN[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)NC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL3220377
- Molecule type: Small molecule
- Molecular weight: 398.5
- Heavy atoms: 28
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 142.28
- LogP: -1.37
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5400; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2219956
- Molecule type: Small molecule
- Molecular weight: 305.42
- Heavy atoms: 21
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 113.18
- LogP: -0.49
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Tau (unknown origin) phosphorylation
- Assay organism: Homo sapiens
- Target name: Microtubule-associated protein tau
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CN(c2ccncc2NC(=O)c2ccnn3cc(-c4ccccc4)nc23)CCO1
- Properties:
- ChEMBL ID: CHEMBL5270781
- Molecular weight: 414.47
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.65
- LogP: 3.27
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9.2; units nM; pChEMBL 8.04

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccnc1)c1ccnn2cc(-c3ccccc3)nc12
- Properties:
- ChEMBL ID: CHEMBL5269379
- Molecular weight: 315.34
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.18
- LogP: 3.04
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human RPMI8226 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: RPMI-8226
- Target name: RPMI-8226
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)C(Nc1ncnc2sc(-c3ccc(C4CC4)cc3)cc12)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3087937
- Molecule type: Small molecule
- Molecular weight: 441.34
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 152.87
- LogP: 3.29
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 8500; units nM; pChEMBL 5.07

## Query Molecule B
- Canonical SMILES: O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL4303669
- Preferred name: ZOLEDRONIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 290.11
- Heavy atoms: 17
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 184.61
- LogP: -1.94
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro antagonism of 8-OH-DPAT inhibition of forskolin-induced cAMP production in CHO cells expressing 5-HT1A receptor
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1
- Properties:
- ChEMBL ID: CHEMBL372205
- Preferred name: LECOZOTAN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 483.57
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 81.93
- LogP: 3.58
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: C[C@H](CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1
- Properties:
- ChEMBL ID: CHEMBL193206
- Molecule type: Small molecule
- Molecular weight: 503.56
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 101.28
- LogP: 3.62
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 8.37